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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.

  4. AP Music Theory Applied

    Science.gov (United States)

    Spieker, Matthew H.

    2016-01-01

    Some American high schools include Advanced Placement (AP) Music Theory within their course offerings. Students who pass the AP exam can receive college credit either as a music or humanities credit. An AP class, however, offers music students more than future college credit; it ultimately improves musicianship skills and promotes deeper…

  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. 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.

  10. 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...

  11. 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.

  12. 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…

  13. 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,

  14. 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...

  15. 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...

  16. 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...

  17. 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)

  18. 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...

  19. Applying the Theory of Optimising Professional Life

    Directory of Open Access Journals (Sweden)

    Lesley Margaret Piko

    2014-12-01

    Full Text Available Glaser (2014 wrote that “the application of grounded theory (GT is a relatively neglected topic” (p. 1 in the literature. Applying GT to purposely intervene and improve a situation is an important adjunct to our knowledge and understanding of GT. A recent workshop of family doctors and general practitioners provides a useful example. The theory of optimising professional life explains that doctors are concerned about sustainment in their career and, to resolve this concern, they implement solutions to optimise their personal situation. Sustainment is a new, overarching concept of three needs: the need for self-care to sustain well-being, the need for work interest to sustain motivation, and the need for income to sustain lifestyle. The objective of the workshop was to empower doctors to reinvent their careers using this theory. Working individually and in small groups, participants were able to analyse a problem and to identify potential solutions.

  20. 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,

  1. 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...

  2. 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...

  3. 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...

  4. Strong Structuration Theory Applied to Organizational Studies

    Directory of Open Access Journals (Sweden)

    Miguel Rivera Peres Jr.

    2014-12-01

    Full Text Available The Structuration Theory of the sociologist Anthony Giddens has been, over the past few years, used in several works on a wide range of subject areas and among them, highlights the organizational studies. Despite this extensive use, the Structuration Theory was the target of a lot of criticism and review, as done by Stones (2005, which resulted in the proposal of "Strong Structuration Theory". This article objective present the main concepts of the Strong Structuration Theory, comparing them with the fundamentals of the Structuration Theory and providing initial insights for research in organizational studies, from this theoretical perspective. To achieve this objective was done a critical literature review of the two theories that at the end, allowed the indication of some possible investigations into the organizational scope with the Strong Structuration Theory, in particular from the ontology in situ, proposed by Stones (2005.

  5. Motivational theory applied to hospital pharmacy practice.

    Science.gov (United States)

    Grace, M

    1980-12-01

    In recent years a great deal of attention has been paid to motivation and job satisfaction among hospital pharmacy practitioners. Institutional pharmacy managers should become more aware of ways in which they can motivate members of their staff. Specifically, Frederick Herzberg's Two-Factor Theory is discussed in reference to its origination, major tenets, and practical applications in institutional pharmacy practice settings. Principally, Herzberg's theory explains needs of workers in terms of extrinsic factors called "hygienes" and intrinsic factors called "motivators." The theory suggests that job satisfaction and dissatisfaction are not opposites but two separate dimensions. According to this theory, an employee will be motivated if the task allows for the following: 1)actual achievement, 2) recognition for achievement, 3) increased responsibility, 4) opportunity for growth (professionally), and 5) chance for advancement. It is concluded that some of these suggested applications can be useful to managers who are faced with low morale among the members of their staff.

  6. 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)

  7. 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...

  8. 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

  9. Applied Sciences—Connecting Theories with Practice

    Directory of Open Access Journals (Sweden)

    Takayoshi Kobayashi

    2011-09-01

    Full Text Available Applied sciences cover many interdisciplinary fields that put basic sciences to application and make big changes by taking the one not-so-small step from “knowing how” to “knowing how-to”, the serendipity of which is often intriguing. Applied sciences are so deeply entrenched in almost all aspects of our daily lives. To provide an advanced forum for scholars all over the world to discuss and communicate the cutting-edge development in this field, on behalf of the Editorial Board members, I am honored to introduce Applied Sciences, a scholarly, peer-reviewed open access journal. [...

  10. Applying complexity theory: a review to inform evaluation design.

    Science.gov (United States)

    Walton, Mat

    2014-08-01

    Complexity theory has increasingly been discussed and applied within evaluation literature over the past decade. This article reviews the discussion and use of complexity theory within academic journal literature. The aim is to identify the issues to be considered when applying complexity theory to evaluation. Reviewing 46 articles, two groups of themes are identified. The first group considers implications of applying complexity theory concepts for defining evaluation purpose, scope and units of analysis. The second group of themes consider methodology and method. Results provide a starting point for a configuration of an evaluation approach consistent with complexity theory, whilst also identifying a number of design considerations to be resolved within evaluation planning.

  11. 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.

  12. 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....

  13. 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...

  14. 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. ...

  15. 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...

  16. 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

  17. Applying Theory to Assess Cultural Competency

    OpenAIRE

    Blue, Amy V.; Thiedke, Carolyn; Chessman, Alexander W.; Kern, Donna H.; Keller, Albert

    2009-01-01

    Using a theoretical cultural competency model, the effectiveness of a cultural competency learning assignment was examined to determine: 1) students’ cultural competency levels as reflected through the assignment, and 2) the effectiveness of the assignment as a cultural competency learning activity. Third-year family medicine clerkship students completed a required project to research and reflect upon a patient’s “cultural belief.” Applying a model of cultural competence development, a conten...

  18. 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.

  19. 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.

  20. Applied Approaches of Rough Set Theory to Web Mining

    Institute of Scientific and Technical Information of China (English)

    SUN Tie-li; JIAO Wei-wei

    2006-01-01

    Rough set theory is a new soft computing tool, and has received much attention of researchers around the world. It can deal with incomplete and uncertain information. Now,it has been applied in many areas successfully. This paper introduces the basic concepts of rough set and discusses its applications in Web mining. In particular, some applications of rough set theory to intelligent information processing are emphasized.

  1. 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...

  2. 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...

  3. Chemical reactions modulated by mechanical stress: extended Bell theory.

    Science.gov (United States)

    Konda, Sai Sriharsha M; Brantley, Johnathan N; Bielawski, Christopher W; Makarov, Dmitrii E

    2011-10-28

    A number of recent studies have shown that mechanical stress can significantly lower or raise the activation barrier of a chemical reaction. Within a common approximation due to Bell [Science 200, 618 (1978)], this barrier is linearly dependent on the applied force. A simple extension of Bell's theory that includes higher order corrections in the force predicts that the force-induced change in the activation energy will be given by -FΔR - ΔχF(2)∕2. Here, ΔR is the change of the distance between the atoms, at which the force F is applied, from the reactant to the transition state, and Δχ is the corresponding change in the mechanical compliance of the molecule. Application of this formula to the electrocyclic ring-opening of cis and trans 1,2-dimethylbenzocyclobutene shows that this extension of Bell's theory essentially recovers the force dependence of the barrier, while the original Bell formula exhibits significant errors. Because the extended Bell theory avoids explicit inclusion of the mechanical stress or strain in electronic structure calculations, it allows a computationally efficient characterization of the effect of mechanical forces on chemical processes. That is, the mechanical susceptibility of any reaction pathway is described in terms of two parameters, ΔR and Δχ, both readily computable at zero force.

  4. 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…

  5. 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…

  6. 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…

  7. 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

  8. Applying the Causal Theory of Reference to Intentional Concepts

    DEFF Research Database (Denmark)

    Michael, John Andrew; Macleod, Miles

    2013-01-01

    We argue that many recent philosophical discussions about the reference of everyday concepts of intentional states have implicitly been predicated on descriptive theories of reference. To rectify this, we attempt to demonstrate how a causal theory can be applied to intentional concepts....... Specifically, we argue that some phenomena in early social de- velopment ðe.g., mimicry, gaze following, and emotional contagionÞ can serve as refer- ence fixers that enable children to track others’ intentional states and, thus, to refer to those states. This allows intentional concepts to be anchored...

  9. Trends in information theory-based chemical structure codification.

    Science.gov (United States)

    Barigye, Stephen J; Marrero-Ponce, Yovani; Pérez-Giménez, Facundo; Bonchev, Danail

    2014-08-01

    This report offers a chronological review of the most relevant applications of information theory in the codification of chemical structure information, through the so-called information indices. Basically, these are derived from the analysis of the statistical patterns of molecular structure representations, which include primitive global chemical formulae, chemical graphs, or matrix representations. Finally, new approaches that attempt to go "back to the roots" of information theory, in order to integrate other information-theoretic measures in chemical structure coding are discussed.

  10. 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...

  11. 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.

  12. 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.

  13. 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.

  14. 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...

  15. 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.

  16. Griffith Theory Applied to Dust Lofting on the Moon

    Science.gov (United States)

    Marshall, J. R.; Richard, D.; Davis, S. S.; Colaprete, A.

    2009-12-01

    Griffith Theory is normally applied to strong solids to explain their breakage at stress levels well below theoretical strength. The theory is based on the fact that most brittle solids have surface flaws (microcracks, lattice dislocations, etc). When a solid is subjected to a physical stress field, the stress finds the weakest (critical) flaw and initiates fracture at this stress-riser; solids do not break at the theoretical strength dictated by intermolecular forces. Griffith theory can be applied to weak solids such as cohesive powders of which the lunar regolith is an example. Uncompressed powders have non-uniform packing, often with frequent voids, a reflection of the relationship between grain shape, emplacement history, and the ratio of grain weight to interparticle (e.g. vdW) forces. The result is great variation in powder strength from one place to another within the powder bulk. If a powder is subjected to Coulombic stress due to static charging, it will fail at a stress-riser such as a void, rather than at a junction between two of the powder’s smallest particles (which are equivalent to molecules in a strong solid). In experiments in which simulant lunar regolith was subjected to Coulombic stress by tribocharging and also by electron-beam charging in an SEM, it was found that aggregates of 10 E2 to 10 E6 particles would be lofted from the powder surface in preference to micron or submicron particles which remained steadfastly attached to larger host grains. The same observation was made in experiments involving the application of pneumatic stress to the simulants. The application of Griffith Theory to powders is borne out well by experiments. For the Moon, it might be inferred that there is a preference for aggregates to be lifted rather than submicron particles. If the latter are lifted at all, they might only form a miniscule fraction of the mass of material potentially in electrostatic entrainment close to the lunar surface.

  17. Theory Emergence in IS Research: The Grounded Theory Method Applied : 10. JAIS Theory Development Workshop

    NARCIS (Netherlands)

    Olbrich, Sebastian; Mueller, Benjamin; Niederman, Fred

    2011-01-01

    Where IS research aims at theory building and testing, the vast bulk of theory is borrowed from reference disciplines. While this provides some momentum for research output, it also tends to shift the focus of research away from direct observation of central, core IS issues. The purpose of this pape

  18. 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

  19. 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.

  20. 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

  1. 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

  2. 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...

  3. 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...

  4. Low-high junction theory applied to solar cells

    Science.gov (United States)

    Godlewski, M. P.; Baraona, C. R.; Brandhorst, H. W., Jr.

    1974-01-01

    Recent use of alloying techniques for rear contact formation has yielded a new kind of silicon solar cell, the back surface field (BSF) cell, with abnormally high open-circuit voltage and improved radiation resistance. Several analytical models for open-circuit voltage based on the reverse saturation current are formulated to explain these observations. The zero surface recombination velocity (SRV) case of the conventional cell model, the drift field model, and the low-high junction (LHJ) model can predict the experimental trends. The LHJ model applies the theory of the low-high junction and is considered to reflect a more realistic view of cell fabrication. This model can predict the experimental trends observed for BSF cells.

  5. Differential sensitivity theory applied to movement of maxima responses. [LMFBR

    Energy Technology Data Exchange (ETDEWEB)

    Maudlin, P.J.; Parks, C.V.; Cacuci, D.G.

    1981-01-01

    Differential sensitivity theory (DST) is a recently developed methodology to evaluate response derivatives dR/d..cap alpha.. by using adjoint functions which correspond to the differentiated (with respect to an arbitrary parameter ..cap alpha..) linear or nonlinear physical system of equations. However, for many problems, where responses of importance are local maxima such as peak temperature, power, or heat flux, changes in the phase space location of the peak itself are of interest. This summary will present the DST procedure for predicting phase space shifts of maxima responses as applied to the MELT-III fast reactor safety code. An FFTF protected transient involving a $.23/s ramp reactivity insertion with scram on high power was selected for investigation.

  6. Quantum optimal control theory applied to transitions in diatomic molecules

    Science.gov (United States)

    Lysebo, Marius; Veseth, Leif

    2014-12-01

    Quantum optimal control theory is applied to control electric dipole transitions in a real multilevel system. The specific system studied in the present work is comprised of a multitude of hyperfine levels in the electronic ground state of the OH molecule. Spectroscopic constants are used to obtain accurate energy eigenstates and electric dipole matrix elements. The goal is to calculate the optimal time-dependent electric field that yields a maximum of the transition probability for a specified initial and final state. A further important objective was to study the detailed quantum processes that take place during such a prescribed transition in a multilevel system. Two specific transitions are studied in detail. The computed optimal electric fields as well as the paths taken through the multitude of levels reveal quite interesting quantum phenomena.

  7. 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.

  8. An introduction to quantum chemical methods applied to drug design.

    Science.gov (United States)

    Stenta, Marco; Dal Peraro, Matteo

    2011-06-01

    The advent of molecular medicine allowed identifying the malfunctioning of subcellular processes as the source of many diseases. Since then, drugs are not only discovered, but actually designed to fulfill a precise task. Modern computational techniques, based on molecular modeling, play a relevant role both in target identification and drug lead development. By flanking and integrating standard experimental techniques, modeling has proven itself as a powerful tool across the drug design process. The success of computational methods depends on a balance between cost (computation time) and accuracy. Thus, the integration of innovative theories and more powerful hardware architectures allows molecular modeling to be used as a reliable tool for rationalizing the results of experiments and accelerating the development of new drug design strategies. We present an overview of the most common quantum chemistry computational approaches, providing for each one a general theoretical introduction to highlight limitations and strong points. We then discuss recent developments in software and hardware resources, which have allowed state-of-the-art of computational quantum chemistry to be applied to drug development.

  9. 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

  10. 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.

  11. On the theory of time dilation in chemical kinetics

    CERN Document Server

    Baig, Mirza Wasif

    2012-01-01

    The rates of chemical reactions are not absolute but their magnitude depends upon the relative speeds of the moving observers. This has been proved by unifying theories of chemical kinetics, which are transition state theory, collision theory and Marcus theory, with the special theory of relativity. Lorentz transformations of Boltzmann constant and energy spacing between permitted quantum levels of molecules are quantum mechanically proved to be Lorentz variant. The relativistic statistical thermodynamics has been developed to explain quasiequilibrium existing between reactants and activated complex. The newly formulated Lorentz transformation of the rate constant from Arrhenius Equation, of the collision frequency and of the Eyring and Marcus equations renders the rate law also Lorentz variant. For a moving observer moving at fractions of the speed of light along the reaction coordinate the transition state possess less kinetic energy to sweep translation over it. This results in the slower transformation of...

  12. 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.

  13. Theories of suicidal behavior applied to Sylvia Plath.

    Science.gov (United States)

    Lester, D

    1998-01-01

    The suicide of Sylvia Plath is examined from the perspective of 15 theories of suicidal behavior and is found to fit best with psychoanalytic and cognitive theories of suicide, in particular those of Aaron Beck, Henry Murray, and Edwin Shneidman.

  14. 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......, stability) of such products is often as important as their manufacture, while a number of non-traditional manufacturing/ separation processes are of relevance, e.g. emulsification, foaming, gelation, granulation and crystallization. Today, serious gaps exist in our thermodynamic modelling abilities when we...

  15. 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

  16. 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...

  17. 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.

  18. 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

  19. 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…

  20. 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,…

  1. 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)

  2. 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)

  3. 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.

  4. 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.

  5. 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...

  6. 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.

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

    Science.gov (United States)

    Storberg-Walker, Julia

    2007-01-01

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

  8. 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.

  9. 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...

  10. 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.

  11. 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.

  12. Can Theory Z Be Applied to the Public Schools?

    Science.gov (United States)

    Chandler, Theodore A.

    1984-01-01

    Theory Z is a form of management which stresses consensual, participative decision making through quality circles. Replacement of the hierarchical school district organization by self-direction and trust within the educational community can lead to commitment, loyalty, and motivation. Cooperation in equal partnership ends the adversarial…

  13. Increasing the Odds: Applying Emergentist Theory in Language Intervention

    Science.gov (United States)

    Poll, Gerard H.

    2011-01-01

    Purpose: This review introduces emergentism, which is a leading theory of language development that states that language ability is the product of interactions between the child's language environment and his or her learning capabilities. The review suggests ways in which emergentism provides a theoretical rationale for interventions that are…

  14. 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…

  15. 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 ...

  16. 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…

  17. Hypergame theory applied to cyber attack and defense

    Science.gov (United States)

    House, James Thomas; Cybenko, George

    2010-04-01

    This work concerns cyber attack and defense in the context of game theory--specifically hypergame theory. Hypergame theory extends classical game theory with the ability to deal with differences in players' expertise, differences in their understanding of game rules, misperceptions, and so forth. Each of these different sub-scenarios, or subgames, is associated with a probability--representing the likelihood that the given subgame is truly "in play" at a given moment. In order to form an optimal attack or defense policy, these probabilities must be learned if they're not known a-priori. We present hidden Markov model and maximum entropy approaches for accurately learning these probabilities through multiple iterations of both normal and modified game play. We also give a widely-applicable approach for the analysis of cases where an opponent is aware that he is being studied, and intentionally plays to spoil the process of learning and thereby obfuscate his attributes. These are considered in the context of a generic, abstract cyber attack example. We demonstrate that machine learning efficacy can be heavily dependent on the goals and styles of participant behavior. To this end detailed simulation results under various combinations of attacker and defender behaviors are presented and analyzed.

  18. Applying Adult Learning Theory through a Character Analysis

    Science.gov (United States)

    Baskas, Richard S.

    2011-01-01

    The purpose of this study is to analyze the behavior of a character, Celie, in a movie, 'The Color Purple," through the lens of two adult learning theorists to determine the relationships the character has with each theory. The development and portrayal of characters in movies can be explained and understood by the analysis of adult learning…

  19. Personal Construct Theory Applied to the Marriage Relationship.

    Science.gov (United States)

    Richardson, Frank C.; Weigel, Richard G.

    This paper presents an integrative theoretical framework for the conceptualization of the marriage relationship in terms of Kelly's psychology of personal constructs. Personal construct theory offers a productive model which can account for research findings related to most of the variables found to be relevant to marital success. Personal…

  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. What can go wrong when applying wave turbulence theory

    CERN Document Server

    Tobisch, Elena

    2014-01-01

    Many new models of wave turbulence -- frozen, mesoscopic, laminated, decaying, sand-pile, etc. -- have been developed in the last decade aiming to solve problems seemingly not solvable in the framework of the existing wave turbulence theory (WTT). In this Letter we show that very often the reason of these discrepancies is that some necessary conditions of the WTT are not satisfied: initial energy distribution is not according to the assumptions of the theory; nonlinearity is not small enough; duration of an experiment is not sufficient to observe kinetic time scale; etc. Two alternative models are briefly presented which can be used to interpret experimental data, both giving predictions at the dynamical time scale: a) a dynamical energy cascade, for systems with narrow initial excitation and weak and moderate nonlinearity, and b) an effective evolution equation, for systems with distributed initial state and small nonlinearity.

  2. 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...

  3. System theory as applied differential geometry. [linear system

    Science.gov (United States)

    Hermann, R.

    1979-01-01

    The invariants of input-output systems under the action of the feedback group was examined. The approach used the theory of Lie groups and concepts of modern differential geometry, and illustrated how the latter provides a basis for the discussion of the analytic structure of systems. Finite dimensional linear systems in a single independent variable are considered. Lessons of more general situations (e.g., distributed parameter and multidimensional systems) which are increasingly encountered as technology advances are presented.

  4. 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 ...

  5. 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 ...

  6. 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.

  7. 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…

  8. 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 ...

  9. 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

  10. 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.

  11. Hadronic Effective Field Theory Applied to $\\Lambda$-Hypernuclei

    CERN Document Server

    McIntire, J

    2003-01-01

    Furnstahl, Serot, and Tang (FST) have developed a methodology for constructing an effective lagrangian for the nuclear many-body system which contains the underlying symmetries of QCD. Density Functional Theory (DFT) is used as a theoretical justification for the relativistic Hartree (Kohn-Sham) equations derived from this effective lagrangian. In the present work, this approach is extended to the region of nonzero strangeness in application to single-particle states in $\\Lambda$-hypernuclei. To include $\\Lambda$'s, an additional contribution to their effective lagrangian is systematically constructed within the framework of FST. The relativistic Hartree (Kohn-Sham) equations are solved numerically, and least-square fits to a series of experimental levels are preformed at various levels of truncation in the extended lagrangian. The ground-state properties of any $\\Lambda$-hypernuclei are then predicted. In addition, ground-state $Lambda$-particle-nucleon-hole splittings are calculated where appropriate, and t...

  12. The Theory of Neural Cognition Applied to Robotics

    Directory of Open Access Journals (Sweden)

    Claude F. Touzet

    2015-06-01

    Full Text Available 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 extends further though, to tackle special psychological states such as hypnosis, the placebo effect and sleep, and brain diseases such as autism, Alzheimer’s disease and schizophrenia. The most interesting findings concern robotics: because the TnC considers the cortical column to be the key cognitive unit (instead of the neuron, it reduces the requirements for a brain implementation to only 160,000 units (instead of 86 billion. A robot exhibiting human-like cognitive abilities is therefore within our reach.

  13. Information theory applied to econophysics: stock market behaviors

    Science.gov (United States)

    Vogel, Eugenio E.; Saravia, Gonzalo

    2014-08-01

    The use of data compressor techniques has allowed to recognize magnetic transitions and their associated critical temperatures [E.E. Vogel, G. Saravia, V. Cortez, Physica A 391, 1591 (2012)]. In the present paper we introduce some new concepts associated to data recognition and extend the use of these techniques to econophysics to explore the variations of stock market indicators showing that information theory can help to recognize different regimes. Modifications and further developments to previously introduced data compressor wlzip are introduced yielding two measurements. Additionally, we introduce an algorithm that allows to tune the number of significant digits over which the data compression is due to act complementing, this with an appropriate method to round off the truncation. The application is done to IPSA, the main indicator of the Chilean Stock Market during the year 2010 due to availability of quality data and also to consider a rare effect: the earthquake of the 27th of February on that year which is as of now the sixth strongest earthquake ever recorded by instruments (8.8 Richter scale) according to United States Geological Survey. Along the year 2010 different regimes are recognized. Calm days show larger compression than agitated days allowing for classification and recognition. Then the focus turns onto selected days showing that it is possible to recognize different regimes with the data of the last hour (60 entries) allowing to determine actions in a safer way. The "day of the week" effect is weakly present but "the hour of the day" effect is clearly present; its causes and implications are discussed. This effect also establishes the influence of Asian, European and American stock markets over the smaller Chilean Stock Market. Then dynamical studies are conducted intended to search a system that can help to realize in real time about sudden variations of the market; it is found that information theory can be really helpful in this respect.

  14. Fourth-Order Vibrational Transition State Theory and Chemical Kinetics

    Science.gov (United States)

    Stanton, John F.; Matthews, Devin A.; Gong, Justin Z.

    2015-06-01

    Second-order vibrational perturbation theory (VPT2) is an enormously successful and well-established theory for treating anharmonic effects on the vibrational levels of semi-rigid molecules. Partially as a consequence of the fact that the theory is exact for the Morse potential (which provides an appropriate qualitative model for stretching anharmonicity), VPT2 calculations for such systems with appropriate ab initio potential functions tend to give fundamental and overtone levels that fall within a handful of wavenumbers of experimentally measured positions. As a consequence, the next non-vanishing level of perturbation theory -- VPT4 -- offers only slight improvements over VPT2 and is not practical for most calculations since it requires information about force constants up through sextic. However, VPT4 (as well as VPT2) can be used for other applications such as the next vibrational correction to rotational constants (the ``gammas'') and other spectroscopic parameters. In addition, the marriage of VPT with the semi-classical transition state theory of Miller (SCTST) has recently proven to be a powerful and accurate treatment for chemical kinetics. In this talk, VPT4-based SCTST tunneling probabilities and cumulative reaction probabilities are give for the first time for selected low-dimensional model systems. The prospects for VPT4, both practical and intrinsic, will also be discussed.

  15. 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.

  16. Does hindered transport theory apply to desalination membranes?

    Science.gov (United States)

    Dražević, Emil; Košutić, Krešimir; Kolev, Vesselin; Freger, Viatcheslav

    2014-10-01

    As reverse osmosis (RO) and nanofiltration polyamide membranes become increasingly used for water purification, prediction of pollutant transport is required for membrane development and process engineering. Many popular models use hindered transport theory (HTT), which considers a spherical solute moving through an array of fluid-filled rigid cylindrical pores. Experiments and molecular dynamic simulations, however, reveal that polyamide membranes have a distinctly different structure of a "molecular sponge", a network of randomly connected voids widely distributed in size. In view of this disagreement, this study critically examined the validity of HTT by directly measuring diffusivities of several alcohols within a polyamide film of commercial RO membrane using attenuated total reflection-FTIR. It is found that measured diffusivities deviate from HTT predictions by as much as 2-3 orders of magnitude. This result indicates that HTT does not adequately describe solute transport in desalination membranes. As a more adequate alternative, the concept of random resistor networks is suggested, with resistances described by models of activated transport in "soft" polymers without a sharp size cutoff and with a proper address of solute partitioning.

  17. Can percolation theory be applied to the stock market?

    Science.gov (United States)

    Stauffer, Dietrich

    1998-11-01

    The fluctuations of the stock market - the price changes per unit time - seem to deviate from Gaussians for short time steps. Power laws, exponentials, and multifractal descriptions have been offered to explain this short-time behavior. Microscopic models dealing with the decisions of single traders on the market have tried to reproduce this behavior. Possibly the simplest of these models is the herding approach of Cont and Bouchaud. Here a total of Nt traders cluster together randomly as in percolation theory. Each cluster randomly decides by buy or sell an amount proportional to its size, or not to trade. Monte Carlo simulations in two to seven dimensions at the percolation threshold depend on the number N of clusters trading within one time step. For N 1, the changes follow a power law; for 1 N Nt they are bell-shaped with power-law tails; for N Nt they crossover to a Gaussian. The correlations in the absolute value of the change decay slowly with time. Thus percolation not only describes the origin of life or the boiling of your breakfast egg, but also explains why we are not rich.

  18. 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.

  19. 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

  20. 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...

  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. Theory for Diffusion-Limited Oscillating Chemical Reactions

    CERN Document Server

    Bussemaker, H J

    1997-01-01

    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.

  3. 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.

  4. 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

  5. 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)

  6. 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 ...

  7. Applying Hofstede's Cross-Cultural Theory of Organizations to School Governance: A French Case Study.

    Science.gov (United States)

    Fowler, Frances C.

    This paper applies Geert Hofstede's cross-cultural theory of organizational structure and behavior to school administration, examining the governance structure of the French public school system to determine how accurately it predicts the form of that educational organization. The first section of the paper presents Hofstede's theory and his…

  8. 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.

  9. 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…

  10. 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…

  11. 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...

  12. 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.

    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...... to TBE construct one unitary theory of the program (Coryn et al. 2011), the TSE-model emphasizes the importance of keeping theories of diverse stakeholders apart. This paper applies the TSE-model to an evaluation study conducted by the Danish Evaluation Institute (EVA) of the Danish system of quality...

  13. 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.

  14. 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

  15. 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.

  16. 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…

  17. 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

    be a promising alternative to build tools for GSE. However, significant effort is required to introduce a new paradigm; there is a need of sound theoretical foundation based on activity theory to address challenges faced by tools in GSE. This paper reports our effort aimed at building theoretical foundations...... for 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......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...

  18. 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...... 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 prioritization in LBM...

  19. Theory of rotational transition in atom-diatom chemical reaction

    Science.gov (United States)

    Nakamura, Masato; Nakamura, Hiroki

    1989-05-01

    Rotational transition in atom-diatom chemical reaction is theoretically studied. A new approximate theory (which we call IOS-DW approximation) is proposed on the basis of the physical idea that rotational transition in reaction is induced by the following two different mechanisms: rotationally inelastic half collision in both initial and final arrangement channels, and coordinate transformation in the reaction zone. This theory gives a fairy compact expression for the state-to-state transition probability. Introducing the additional physically reasonable assumption that reaction (particle rearrangement) takes place in a spatially localized region, we have reduced this expression into a simpler analytical form which can explicitly give overall rotational state distribution in reaction. Numerical application was made to the H+H2 reaction and demonstrated its effectiveness for the simplicity. A further simplified most naive approximation, i.e., independent events approximation was also proposed and demonstrated to work well in the test calculation of H+H2. The overall rotational state distribution is expressed simply by a product sum of the transition probabilities for the three consecutive processes in reaction: inelastic transition in the initial half collision, transition due to particle rearrangement, and inelastic transition in the final half collision.

  20. Derivation of the chemical-equilibrium rate coefficient using scattering theory

    Science.gov (United States)

    Mickens, R. E.

    1977-01-01

    Scattering theory is applied to derive the equilibrium rate coefficient for a general homogeneous chemical reaction involving ideal gases. The reaction rate is expressed in terms of the product of a number of normalized momentum distribution functions, the product of the number of molecules with a given internal energy state, and the spin-averaged T-matrix elements. An expression for momentum distribution at equilibrium for an arbitrary molecule is presented, and the number of molecules with a given internal-energy state is represented by an expression which includes the partition function.

  1. 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

  2. Theory of stages applied to the studies of motor development: a revision

    Directory of Open Access Journals (Sweden)

    Inara Marques

    2008-06-01

    Full Text Available Theory of stages applied to motor development was based on development psychology, proposed by Piaget. The idea was that the cognitive behavior was undergoing qualitative changes called stages. And it was that idea which provided the basis for building a theory of stages for motor behaviour. Since then, the goal of the professional who works with motor development has been to try to explain the process of acquisition of fundamental movements through a hierarchical sequence of stages, identified since the first movement manifestation until its execution in a mature way. This article, however, aims not at confirming the theory of stages as adequate, but at carrying out an explanation about such theory applied to the studies of motor development, considering its principal characteristics as well a discussion of such content in face of new trends.

  3. 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...

  4. 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

  5. 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.

  6. 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.

  7. Applying Social Cognitive Theory to Academic Advising to Assess Student Learning Outcomes

    Science.gov (United States)

    Erlich, Richard J.; Russ-Eft, Darlene

    2011-01-01

    Review of social cognitive theory constructs of self-efficacy and self-regulated learning is applied to academic advising for the purposes of assessing student learning. A brief overview of the history of student learning outcomes in higher education is followed by an explanation of self-efficacy and self-regulated learning constructs and how they…

  8. 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…

  9. 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…

  10. 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

  11. 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.

  12. Quasi-chemical theory with a soft cutoff

    Energy Technology Data Exchange (ETDEWEB)

    Chempath, Shaji [Los Alamos National Laboratory; Pratt, Lawrence R [TULANE UNIV; Paulaitis, Michael E [OHIO STATE UNIV

    2008-01-01

    In view of the wide success of molecular quasichemical theory of liquids, this paper develops the soft-cutoff version of that theory. This development allows molecular dynamics simulations to be used for the calculation of solvation free energy, whereas the hard-cutoff version of the theory needs Monte Carlo simulations. This development also shows how fluids composed of molecules with smooth repulsive interactions can be treated analogously to the molecular-field theory of the hard-sphere fluid. In the treatment of liquid water, quasichemical theory with soft-cutoff conditioning does not change the fundamental convergence characteristics of the theory using hard-cutoff conditioning. In fact, hard cutoffs are found here to work better than softer ones in that case.

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. 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

  18. 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 ...

  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. 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).

  1. 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.

  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

    2016-06-28

    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

  3. 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 ...

  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. Diagrammatic perturbation theory applied to the ground state of the water molecule

    Science.gov (United States)

    Silver, D. M.; Wilson, S.

    1977-01-01

    The diagrammatic many-body perturbation theory is applied to the ground state of the water molecule within the algebraic approximation. Using four different basis sets, the total energy, the equilibrium OH bond length, and the equilibrium HOH bond angle are examined. The latter is found to be a particularly sensitive test of the convergence of perturbation expansions. Certain third-order results, which incorporate all two-, three-, and four-body effects, show evidence of good convergence properties.

  7. 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.

  8. Chemical Principles Revisited: Updating the Atomic Theory in General Chemistry.

    Science.gov (United States)

    Whitman, Mark

    1984-01-01

    Presents a descriptive overview of recent achievements in atomic structure to provide instructors with the background necessary to enhance their classroom presentations. Topics considered include hadrons, quarks, leptons, forces, and the unified fields theory. (JN)

  9. 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.

  10. 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.)

  11. 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

  12. Setting the most robust effluent level under severe uncertainty: application of information-gap decision theory to chemical management.

    Science.gov (United States)

    Yokomizo, Hiroyuki; Naito, Wataru; Tanaka, Yoshinari; Kamo, Masashi

    2013-11-01

    Decisions in ecological risk management for chemical substances must be made based on incomplete information due to uncertainties. To protect the ecosystems from the adverse effect of chemicals, a precautionary approach is often taken. The precautionary approach, which is based on conservative assumptions about the risks of chemical substances, can be applied selecting management models and data. This approach can lead to an adequate margin of safety for ecosystems by reducing exposure to harmful substances, either by reducing the use of target chemicals or putting in place strict water quality criteria. However, the reduction of chemical use or effluent concentrations typically entails a financial burden. The cost effectiveness of the precautionary approach may be small. Hence, we need to develop a formulaic methodology in chemical risk management that can sufficiently protect ecosystems in a cost-effective way, even when we do not have sufficient information for chemical management. Information-gap decision theory can provide the formulaic methodology. Information-gap decision theory determines which action is the most robust to uncertainty by guaranteeing an acceptable outcome under the largest degree of uncertainty without requiring information about the extent of parameter uncertainty at the outset. In this paper, we illustrate the application of information-gap decision theory to derive a framework for setting effluent limits of pollutants for point sources under uncertainty. Our application incorporates a cost for reduction in pollutant emission and a cost to wildlife species affected by the pollutant. Our framework enables us to settle upon actions to deal with severe uncertainty in ecological risk management of chemicals.

  13. 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

  14. 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.

  15. 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

  16. 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...

  17. 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…

  18. 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. Keywords: Modern portfolio theory, Monte Carlo, linear programming

  19. Control Theory Concepts Applied to Retail Supply Chain: A System Dynamics Modeling Environment Study

    Directory of Open Access Journals (Sweden)

    Balaji Janamanchi

    2013-01-01

    Full Text Available Control theory concepts have been long used to successfully manage and optimize complex systems. Using system dynamics (SD modeling methodology, which is continuous deterministic simulation modeling methodology, we apply control theory concepts to develop a suitable performance functional (or objective function that optimizes the performance of a retail supply chain. The focus is to develop insights for inventory management to prevent stock-outs and unfilled orders and to fill customer orders at the lowest possible cost to supply chain partners under different scenarios, in a two-player supplier-retailer supply chain. Moderate levels of inventory, defining appropriate performance functional, appear to be crucial in choosing the right policies for managing retail supply chain systems. The study also demonstrated how multiple objectives can be combined in a single performance functional (or objective function by carefully assigning suitable weights to the components of objectives based on their priority and the existence of possible trade off opportunities.

  20. 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.)

  1. The agency problem and medical acting: an example of applying economic theory to medical ethics.

    Science.gov (United States)

    Langer, Andreas; Schröder-Bäck, Peter; Brink, Alexander; Eurich, Johannes

    2009-03-01

    In this article, the authors attempt to build a bridge between economic theory and medical ethics to offer a new perspective to tackle ethical challenges in the physician-patient encounter. They apply elements of new institutional economics to the ethically relevant dimensions of the physician-patient relationship in a descriptive heuristic sense. The principal-agent theory can be used to analytically grasp existing action problems in the physician-patient relationship and as a basis for shaping recommendations at the institutional level. Furthermore, the patients' increased self-determination and modern opportunities for the medical laity to inform themselves lead to a less asymmetrical distribution of information between physician and patient and therefore require new interaction models. Based on the analysis presented here, the authors recommend that, apart from the physician's necessary individual ethics, greater consideration should be given to approaches of institutional ethics and hence to incentive systems within medical ethics.

  2. 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

  3. 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

  4. Decision making for pregnant adolescents: applying reasoned action theory to research and treatment.

    Science.gov (United States)

    Cervera, N J

    1993-06-01

    Unmarried adolescent mothers face greater risk of less schooling, more emotional problems, higher poverty, and less income than those who relinquish their infants for adoption. Currently, around 5% of unmarried mothers give up their children for adoption (52,000 children annually, of which 24,500 are infants). Reasoned-action theory according to Ajzen and Fishbein (1980) was utilized in order to examine the potent family and personal variables that underlie this decision. In addition, a literature review of research studies applying reasoned-action theory to pregnant teenagers is provided, along with suggestions for clinical application of the theory. Family support has been found an important variable in the teenagers' decision. Family members may encourage or discourage the teenagers to keep the baby. Families may come closer together to cope with an unplanned pregnancy; however, some families experience deterioration of adaptability over time. The theory focuses 1) on the relationship of the individual and the decision or behavioral intention (BI), and 2) on immediate sociopsychological determinants of a BI. In some instances behavior (B) and BI are unrelated. The theory characterizes BIs in terms of the subjective probability concerning behavioral performance. The person's intention to perform a behavior is the result of a choice between behavioral alternatives: 1) adoption, 2) keeping the child as single mother, 3) keeping the child and raising it with the father in a formal relationship, 4) keeping the child and raising it with the help of parents. According to the Fishbein and Ajzen model, differences between minority and White relinquishment rates occur because these groups 1) differ in their beliefs and attitudes toward behavioral alternatives, 2) differ in normative beliefs, and/or 3) differ in relative weights they accord to attitudes versus cultural norms. This model with many variables is useful in measuring behavior, choice, and BI; attitudes and

  5. A lattice theory for low energy fermions at finite chemical potential

    CERN Document Server

    Chen, J W; Chen, Jiunn-Wei; Kaplan, David B.

    2003-01-01

    We construct a lattice theory describing a system of interacting nonrelativistic spin s=1/2 fermions at finite chemical potential, which does not suffer from a sign problem. The theory is applicable whenever the interparticle separation is large compared to the range of the two-body potential. The theory could have applications to realistic atomic Bose-Einstein condensates and dilute neutron gases.

  6. 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)

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

    Science.gov (United States)

    Shaw, Jennifer

    2016-02-01

    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.

  8. New supervised learning theory applied to cerebellar modeling for suppression of variability of saccade end points.

    Science.gov (United States)

    Fujita, Masahiko

    2013-06-01

    A new supervised learning theory is proposed for a hierarchical neural network with a single hidden layer of threshold units, which can approximate any continuous transformation, and applied to a cerebellar function to suppress the end-point variability of saccades. In motor systems, feedback control can reduce noise effects if the noise is added in a pathway from a motor center to a peripheral effector; however, it cannot reduce noise effects if the noise is generated in the motor center itself: a new control scheme is necessary for such noise. The cerebellar cortex is well known as a supervised learning system, and a novel theory of cerebellar cortical function developed in this study can explain the capability of the cerebellum to feedforwardly reduce noise effects, such as end-point variability of saccades. This theory assumes that a Golgi-granule cell system can encode the strength of a mossy fiber input as the state of neuronal activity of parallel fibers. By combining these parallel fiber signals with appropriate connection weights to produce a Purkinje cell output, an arbitrary continuous input-output relationship can be obtained. By incorporating such flexible computation and learning ability in a process of saccadic gain adaptation, a new control scheme in which the cerebellar cortex feedforwardly suppresses the end-point variability when it detects a variation in saccadic commands can be devised. Computer simulation confirmed the efficiency of such learning and showed a reduction in the variability of saccadic end points, similar to results obtained from experimental data.

  9. 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

  10. 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.

  11. 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

  12. 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

  13. An improved flux-split algorithm applied to hypersonic flows in chemical equilibrium

    Science.gov (United States)

    Palmer, Grant

    1988-01-01

    An explicit, finite-difference, shock-capturing numerical algorithm is presented and applied to hypersonic flows assumed to be in thermochemical equilibrium. Real-gas chemistry is either loosely coupled to the gasdynamics by way of a Gibbs free energy minimization package or fully coupled using species mass conservation equations with finite-rate chemical reactions. A scheme is developed that maintains stability in the explicit, finite-rate formulation while allowing relatively high time steps. The codes use flux vector splitting to difference the inviscid fluxes and employ real-gas corrections to viscosity and thermal conductivity. Numerical results are compared against existing ballistic range and flight data. Flows about complex geometries are also computed.

  14. 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.

  15. Interactions of pathogens and irritant chemicals in land-applied sewage sludges (biosolids

    Directory of Open Access Journals (Sweden)

    Novak Marc E

    2002-06-01

    Full Text Available Abstract Background Fertilisation of land with processed sewage sludges, which often contain low levels of pathogens, endotoxins, and trace amounts of industrial and household chemicals, has become common practice in Western Europe, the US, and Canada. Local governments, however, are increasingly restricting or banning the practice in response to residents reporting adverse health effects. These self-reported illnesses have not been studied and methods for assessing exposures of residential communities to contaminants from processed sewage sludges need to be developed. Methods To describe and document adverse effects reported by residents, 48 individuals at ten sites in the US and Canada were questioned about their environmental exposures and symptoms. Information was obtained on five additional cases where an outbreak of staphylococcal infections occurred near a land application site in Robesonia, PA. Medical records were reviewed in cases involving hospitalisation or other medical treatment. Since most complaints were associated with airborne contaminants, an air dispersion model was used as a means for potentially ruling out exposure to sludge as the cause of adverse effects. Results Affected residents lived within approximately 1 km of land application sites and generally complained of irritation (e.g., skin rashes and burning of the eyes, throat, and lungs after exposure to winds blowing from treated fields. A prevalence of Staphylococcus aureus infections of the skin and respiratory tract was found. Approximately 1 in 4 of 54 individuals were infected, including 2 mortalities (septicaemia, pneumonia. This result was consistent with the prevalence of S. aureus infections accompanying diaper rashes in which the organism, which is commonly found in the lower human colon, tends to invade irritated or inflamed tissue. Conclusions When assessing public health risks from applying sewage sludges in residential areas, potential interactions of

  16. Chemical dehumidification by liquid desiccants: theory and experiment

    Energy Technology Data Exchange (ETDEWEB)

    Lazzarin, R.M.; Gasparella, A.; Longo, G.A. [Universita di Padova, Dip. di Tecnica e Gestione dei Sistemi Industriale, Vicenza (Italy)

    1999-06-01

    Chemical dehumidification of air by a liquid desiccant in a packed tower has been investigated both theoretically and experimentally for air conditioning and industrial applications. A computer model of a packed tower, able to determine heat and mass transfer between air and desiccant, has been developed and a parametrical study was carried out considering the solutions H{sub 2}O/LiBr and H{sub 2}O/CaCl{sub 2} to determine the optimum operative conditions. An experimental apparatus including a packed tower and a desiccant regenerator has been described together with experimental results: a set of 70 experimental runs with H{sub 2}O/LiBr. Data have been reported and compared against the results of the computer code simulations. (Author)

  17. Chemical dehumidification by liquid desiccants. Theory and experiment

    Energy Technology Data Exchange (ETDEWEB)

    Lazzarin, R.M.; Gasparella, A. [Instituto di Ingegneria Gestionale dell`Universita di Padova, Padova (Italy); Longo, G.A. [Instituto di Fisica Tecnica dell`Universita di Padova, Padova (Italy)

    1997-06-01

    Chemical dehumidification of air by a liquid desiccant in packed tower has been investigated both theoretically and experimentally for air conditioning and industrial applications. A computer model of a packed tower, able to determine the heat and mass transfer between air and desiccant, has been developed and a parametrical study was carried out considering the solutions H2O/LiBr and H2O/CaCl2 to determine the optimum operative conditions. An experimental apparatus including a packed tower and a desiccant regenerator has been describe together with experimental results: a set of 70 experimental runs with H2O/LiBr. Dat have been reported and compared against the results of the computer code simulations. 16 refs.

  18. Lubrication theory applied to the convergent flows of two stacked liquid layers

    Energy Technology Data Exchange (ETDEWEB)

    Gratton, Julio [INFIP-CONICET, Dpto. de Fisica, FCEyN, UBA, Ciudad Universitaria, Pab. I, 1428 Buenos Aires (Argentina); Perazzo, Carlos Alberto, E-mail: jgratton@tinfip.lfp.uba.ar, E-mail: perazzo@favaloro.edu.ar [Universidad Favaloro and CONICET, Solis 453, 1078 Buenos Aires (Argentina)

    2011-05-01

    With the aim of describing the mountain building process, we have previously applied the lubrication approximation to obtain the evolution equations of the problem of two stacked layers of viscous fluids with different densities and different viscosities. The lubrication approximation is a perturbation method where the small parameter is the aspect ratio (thickness/lenght) of the current. This approximation is widely used to study the slow flow of one layer of a viscous fluid, but it is not well known under which conditions it can be applied in more general settings. Here we analyze in detail the assumptions needed to apply the lubrication theory to study the flow of two stacked viscous fluid layers. We employ the same perturbation method and we found that, besides the usual conditions (low Reynolds number and gentle slope), we must require that the viscosity and density ratios are of the order of unity. These requirements determine the range of validity of the equations of our model of the mountain building.

  19. 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)

  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. 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...

  2. 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

  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.

  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

    [Abstrac]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. 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.

  6. 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.

  7. Stochastic Structural Stability Theory applied to roll/streak formation in boundary layer shear flow

    CERN Document Server

    Farrell, Brian F

    2010-01-01

    Stochastic Structural Stability Theory (SSST) provides an autonomous, deterministic, nonlinear dynamical system for evolving the statistical mean state of a turbulent system. In this work SSST is applied to the problem of understanding the formation of the roll/streak structures that arise from free-stream turbulence (FST) and are associated with bypass transition in boundary layers. Roll structures in the cross-stream/spanwise plane and associated streamwise streaks are shown to arise as a linear instability of interaction between the FST and the mean flow. In this interaction incoherent Reynolds stresses arising from FST are organized by perturbation streamwise streaks to coherently force perturbation rolls giving rise to an amplification of the streamwise streak perturbation and through this feedback to an instability of the combined roll/streak/turbulence complex. The dominant turbulent perturbation structures involved in supporting the roll/streak/turbulence complex instability are non-normal optimal per...

  8. Applying the Theory of Planned Behavior to Physical Activity: The Moderating Role of Mental Toughness.

    Science.gov (United States)

    Hannan, Thomas E; Moffitt, Robyn L; Neumann, David L; Thomas, Patrick R

    2015-10-01

    This study explored whether mental toughness, the capacity to maintain performance under pressure, moderated the relation between physical activity intentions and subsequent behavior. Participants (N = 117) completed the Mental Toughness Index and a theory of planned behavior questionnaire. Seven days later, physical activity was assessed using the International Physical Activity Questionnaire. Attitudes, subjective norms, and perceived behavioral control explained substantial variance (63.1%) in physical activity intentions. Intentions also significantly predicted physical activity behavior. The simple slopes analyses for the moderation effect revealed a nonsignificant intention-behavior relation at low levels of mental toughness. However, intentions were significantly and positively related to physical activity when mental toughness was moderate or high, suggesting that the development of a mentally tough mindset may reduce the gap between behavior and physical activity intention. Future research is needed to confirm these findings and apply them in the design of mental toughness interventions to facilitate physical activity engagement.

  9. 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.

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

    CERN Document Server

    Vlah, Zvonimir; Okumura, Teppei; Desjacques, Vincent

    2013-01-01

    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 perturbation theory (PT) and 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 fr...

  11. 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

  12. 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.

  13. 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.

  14. Mathematical decision theory applied to land capability: a case study in the community of madrid.

    Science.gov (United States)

    Antón, J M; Saa-Requejo, A; Grau, J B; Gallardo, J; Díaz, M C; Andina, Diego; Sanchez, M E; Tarquis, A M

    2014-03-01

    In land evaluation science, a standard data set is obtained for each land unit to determine the land capability class for various uses, such as different farming systems, forestry, or the conservation or suitability of a specific crop. In this study, we used mathematical decision theory (MDT) methods to address this task. Mathematical decision theory has been used in areas such as management, finance, industrial design, rural development, the environment, and projects for future welfare to study quality and aptness problems using several criteria. We also review MDT applications in soil science and discuss the suitability of MDT methods for dealing simultaneously with a number of problems. The aim of the work was to show how MDT can be used to obtain a valid land quality index and to compare this with a traditional land capability method. Therefore, an additive classification method was applied to obtain a land quality index for 122 land units that were compiled for a case study of the Community of Madrid, Spain, and the results were compared with a previously assigned land capability class using traditional methods based on the minimum requirements for land attributes.

  15. Cannabis careers revisited: applying Howard S. Becker's theory to present-day cannabis use.

    Science.gov (United States)

    Järvinen, Margaretha; Ravn, Signe

    2014-01-01

    A considerable part of today's sociological research on recreational drug use is (explicitly or implicitly) inspired by Howard Becker's classical model of deviant careers. The aim of the present paper is to directly apply Becker's theory to empirical data on present-day cannabis use and to suggest a revision of the theory. As part of this, we propose a stretch of the sociological approach represented by Becker and followers in order to include, not only recreational drug use, but also use for which young people have sought treatment. The paper is based on 30 qualitative interviews with young people in treatment for cannabis problems in Copenhagen, Denmark. We suggest a revision of Becker's career model in relation to four aspects: initiation of cannabis use, differentiation between socially integrated and individualised, disintegrated use, social control from non-users, and the users' moral stance on cannabis. A central point of the paper is that social interaction may both motivate cannabis use, as Becker proposed, and serve as a protective factor against extensive, problematic use.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. A new theory of chemical method to prevent spontaneous combustion of coal

    Institute of Scientific and Technical Information of China (English)

    LU Wei

    2009-01-01

    In order to prevent spontaneous combustion of coal from the source, based on the study on the mechanism of spontaneous combustion of coal, especially the process of coal to self-ignite and different activate structures have different activation for oxidization, the new theory and mechanism with chemical inhibition that can change the tendency of spontaneous combustion of coal and let the activate structures deactivate were brought forward. Therefore, coal was not self-ignited under a certain temperature when being chemically inhibited.

  1. Variation Theory: A Theory of Learning and a Useful Theoretical Framework for Chemical Education Research

    Science.gov (United States)

    Bussey, Thomas J.; Orgill, MaryKay; Crippen, Kent J.

    2013-01-01

    Instructors are constantly baffled by the fact that two students who are sitting in the same class, who have access to the same materials, can come to understand a particular chemistry concept differently. Variation theory offers a theoretical framework from which to explore possible variations in experience and the resulting differences in…

  2. 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…

  3. 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.

  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. Predicting the future: opportunities and challenges for the chemical industry to apply 21st-century toxicity testing.

    Science.gov (United States)

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

    2015-03-01

    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 in predictive safety assessment, with a focus on their strategic application to meet the changing demands of the chemical industry and its stakeholders. The opportunities to apply these new approaches is extensive and include screening of new chemicals, informing the design of safer and more sustainable chemical alternatives, filling information gaps on data-poor chemicals already in commerce, strengthening read-across methodology for categories of chemicals sharing similar modes of action, and optimizing the design of reduced-risk product formulations. Finally, we discuss how these predictive approaches dovetail with in vivo integrated testing strategies within repeated-dose regulatory toxicity studies, which are in line with 3Rs principles to refine, reduce, and replace animal testing. Strategic application of these tools is the foundation for informed and efficient safety assessment testing strategies that can be applied at all stages of the product-development process.

  6. 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

  7. 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

  8. 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

  9. Nuclear radiation as a probe of chemical bonding: the current interplay between theory and experiment

    Energy Technology Data Exchange (ETDEWEB)

    Newton, M D

    1978-01-01

    After a survey of appropriate theoretical formalisms, recent confrontations of theory and experiment in the areas of neutron scattering, Moessbauer spectroscopy, and positron chemistry are discussed, with major emphasis on the degree to which simple concepts of chemical bonding can be refined by complementary use of the above experimental probes and the powerful techniques of computational quantum chemistry.

  10. 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...

  11. Thermodynamics of large N gauge theories with chemical potentials in a 1/ D expansion

    Science.gov (United States)

    Morita, Takeshi

    2010-08-01

    In order to understand thermodynamical properties of N D-branes with chemical potentials associated with R-symmetry charges, we study a one dimensional large N gauge theory (bosonic BFSS type model) as a first step. This model is obtained through a dimensional reduction of a 1 + D dimensional SU( N) Yang-Mills theory and we use a 1 /D expansion to investigate the phase structure. We find three phases in the μ - T plane. We also show that all the adjoint scalars condense at large D and obtain a mass dynamically. This dynamical mass protects our model from the usual perturbative instability of massless scalars in a non-zero chemical potential. We find that the system is at least meta-stable for arbitrary large values of the chemical potentials in D → ∞ limit. We also explore the existence of similar condensation in higher dimensional gauge theories in a high temperature limit. In 2 and 3 dimensions, the condensation always happens as in one dimensional case. On the other hand, if the dimension is higher than 4, there is a critical chemical potential and the condensation happens only if the chemical potentials are below it.

  12. 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.

  13. 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.

  14. 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.

  15. Diffraction theory applied to X-ray imaging with clessidra prism array lenses.

    Science.gov (United States)

    De Caro, Liberato; Jark, Werner

    2008-03-01

    Clessidra (hourglass) lenses, i.e. two large prisms each composed of smaller identical prisms or prism-like objects, can focus X-rays. As these lenses have a periodic structure perpendicular to the incident radiation, they will diffract the beam like a diffraction grating. Refraction in the prisms is responsible for blazing, i.e. for the concentration of the diffracted intensity into only a few diffraction peaks. It is found that the diffraction of coherent radiation in clessidra lenses needs to be treated in the Fresnel, or near-field, regime. Here, diffraction theory is applied appropriately to the clessidra structure in order to show that blazing in a perfect structure with partly curved prisms can indeed concentrate the diffracted intensity into only one peak. When the lens is entirely composed of identical perfect prisms, small secondary peaks are found. Nevertheless, the loss in intensity in the central peak will not lead to any significant widening of this peak. Clessidras with perfect prisms illuminated by full coherent X-ray radiation can then provide spatial resolutions, which are consistent with the increased aperture, and which are far below the height of the single small prisms.

  16. 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...

  17. 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.

  18. 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.

  19. 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...

  20. 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.

  1. 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.

  2. 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

  3. 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...

  4. 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.

  5. 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.

  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 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.

  8. 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.

  9. 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.

  10. 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...

  11. 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

  12. 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

  13. 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.

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

    Science.gov (United States)

    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 8th graders and their immigrant parents living in Miami, Florida. Structural Equation Modeling (SEM) was used for the data analysis. Family functioning emerged as the heart of the model, embedded within a web of direct and mediated relationships. The data support the idea that family can play a central role in the prevention of Hispanic adolescents' risk behaviors.

  15. 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.

  16. 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…

  17. Applying Insights from Research on Learning: Teaching Number Theory for Preservice Elementary Teachers.

    Science.gov (United States)

    Brown, Anne E.

    Elementary number theory is a standard topic in the mathematical preparation of preservice elementary teachers. To understand elementary number theory, a student must be comfortable with the representation of natural numbers as the product of primes. This paper discusses methods for accomplishing this goal in a mathematics course. It also…

  18. 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...

  19. Applying Classical Ethical Theories to Ethical Decision Making in Public Relations: Perrier's Product Recall.

    Science.gov (United States)

    Pratt, Cornelius B.

    1994-01-01

    Links ethical theories to the management of the product recall of the Perrier Group of America. Argues for a nonsituational theory-based eclectic approach to ethics in public relations to enable public relations practitioners, as strategic communication managers, to respond effectively to potentially unethical organizational actions. (SR)

  20. 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…

  1. 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

  2. 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...

  3. Employee perceptions of line management performance: applying the AMO theory to explain the effectiveness of line managers' HRM implementation

    NARCIS (Netherlands)

    Bos-Nehles, Anna C.; Riemsdijk, van Maarten J.; Looise, Jan Kees

    2013-01-01

    Line managers are today seen as increasingly important in effectively implementing HRM practices. Based on the Ability-Motivation-Opportunity (AMO) theory, we predict that line managers' performance in this regard will depend on their ability to apply HRM practices, and that their motivation and the

  4. 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…

  5. Applying marketing channel theory to food marketing in developing countries: A vertical disintegration model for horticultural marketing channels in Kenya

    NARCIS (Netherlands)

    Dijkstra, T.; Meulenberg, M.T.G.; Tilburg, van A.

    2001-01-01

    This article shows that marketing channel theory, which has been extensively applied in developed countries, can also be of great value to the developing world. Notably, the channel approach makes it possible to explain the number of trade levels observed in food marketing systems. We propose here a

  6. A Critique of Race Relations Theory as Applied to Public Policy: The Case of Historically Black Colleges.

    Science.gov (United States)

    Turner, William H.

    American race relations theory is applied to the conceptualization of assimilation in America and to problems in planning in higher education desegregation. Black colleges can be viewed as microcosms of American race relations in their patterns of conflict, accommodation, and assimilation. The conflict over the propriety of black colleges' claims…

  7. 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…

  8. 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

  9. Thermodynamics of Large N Gauge Theories with Chemical Potentials in a 1/D Expansion

    CERN Document Server

    Morita, Takeshi

    2010-01-01

    In order to understand thermodynamical properties of N D-branes with chemical potentials associated with R-symmetry charges, we study a one dimensional large N gauge theory (bosonic BFSS type model) as a first step. This model is obtained through a dimensional reduction of a 1+D dimensional SU(N) Yang-Mills theory and we use a 1/D expansion to investigate the phase structure. We find three phases in the \\mu-T plane. We also show that all the adjoint scalars condense at large D and obtain a mass dynamically. This dynamical mass protects our model from the usual perturbative instability of massless scalars in a non-zero chemical potential. We find that the system is at least meta-stable for arbitrary large values of the chemical potentials in D \\to \\infty limit. We also explore the existence of similar condensation in higher dimensional gauge theories in a high temperature limit. In 2 and 3 dimensions, the condensation always happens as in one dimensional case. On the other hand, if the dimension is higher than...

  10. 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

  11. 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.

  12. 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.

  13. 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

  14. Young Children's Self-care and Independence Tasks: Applying Self-efficacy Theory.

    Science.gov (United States)

    Hildebrand, Verna

    1988-01-01

    Discusses the theory of self-efficacy, the ways in which young children learn self-care and self-efficacy, and methods parents and other caregivers can use to encourage self-efficacy in young children. (RJC)

  15. Applying linguistic theory to speech-language pathology: the case for nonlinear phonology.

    Science.gov (United States)

    Bernhardt, B; Gilbert, J

    1992-01-01

    Application of knowledge from many related fields benefits the practice of speech-language pathology. In the past 20 years, linguistic theory has provided a rich knowledge base for application. Phonological theories have provided frameworks for the description of the speech of unintelligible children in terms of coherent phonological systems, thus facilitating logical goal-setting for intervention. In this paper we suggest some of the possible implications of current nonlinear phonological frameworks for developmental phonology, and give an example of clinical application.

  16. 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. ...

  17. 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...

  18. 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...

  19. 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.

  20. 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.)

  1. 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

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

    DEFF Research Database (Denmark)

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

    2015-01-01

    to 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...

  3. 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

  4. Applying Item Response Theory methods to design a learning progression-based science assessment

    Science.gov (United States)

    Chen, Jing

    Learning progressions are used to describe how students' understanding of a topic progresses over time and to classify the progress of students into steps or levels. This study applies Item Response Theory (IRT) based methods to investigate how to design learning progression-based science assessments. The research questions of this study are: (1) how to use items in different formats to classify students into levels on the learning progression, (2) how to design a test to give good information about students' progress through the learning progression of a particular construct and (3) what characteristics of test items support their use for assessing students' levels. Data used for this study were collected from 1500 elementary and secondary school students during 2009--2010. The written assessment was developed in several formats such as the Constructed Response (CR) items, Ordered Multiple Choice (OMC) and Multiple True or False (MTF) items. The followings are the main findings from this study. The OMC, MTF and CR items might measure different components of the construct. A single construct explained most of the variance in students' performances. However, additional dimensions in terms of item format can explain certain amount of the variance in student performance. So additional dimensions need to be considered when we want to capture the differences in students' performances on different types of items targeting the understanding of the same underlying progression. Items in each item format need to be improved in certain ways to classify students more accurately into the learning progression levels. This study establishes some general steps that can be followed to design other learning progression-based tests as well. For example, first, the boundaries between levels on the IRT scale can be defined by using the means of the item thresholds across a set of good items. Second, items in multiple formats can be selected to achieve the information criterion at all

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

    Energy Technology Data Exchange (ETDEWEB)

    Satake, Shinsuke [The Graduate Univ. for Advanced Studies, Dept. of Fusion Science, Toki, Gifu (Japan); Okamoto, Masao; Sugama, Hideo [National Inst. for Fusion Science, Toki, Gifu (Japan)

    2002-06-01

    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)

  6. 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

  7. 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.

  8. Talking about end-of-life preferences in marriage: applying the theory of motivated information management.

    Science.gov (United States)

    Rafferty, Katherine A; Cramer, Emily; Priddis, DeAnne; Allen, Mike

    2015-01-01

    The theory of motivated information management (TMIM) provides one framework to examine information-seeking behaviors, especially in conversations involving sensitive or difficult information such as preferences for end-of-life (EOL) care. The spouse plays a significant role in decision making surrounding EOL care. Consequently, individuals need information about spouses' EOL preferences in order to ensure carrying out those desires. Our findings support the value of TMIM as a framework to understand factors that influence couples' EOL care information-seeking behaviors. In support of the theory, we provide factors that influence the initiation or avoidance of EOL conversations between spouses.

  9. An applied test of the social learning theory of deviance to college alcohol use.

    Science.gov (United States)

    DeMartino, Cynthia H; Rice, Ronald E; Saltz, Robert

    2015-04-01

    Several hypotheses about influences on college drinking derived from the social learning theory of deviance were tested and confirmed. The effect of ethnicity on alcohol use was completely mediated by differential association and differential reinforcement, whereas the effect of biological sex on alcohol use was partially mediated. Higher net positive reinforcements to costs for alcohol use predicted increased general use, more underage use, and more frequent binge drinking. Two unexpected finding were the negative relationship between negative expectations and negative experiences, and the substantive difference between nondrinkers and general drinkers compared with illegal or binge drinkers. The discussion considers implications for future campaigns based on Akers's deterrence theory. PMID:25630048

  10. 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.

  11. 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.

  12. An applied test of the social learning theory of deviance to college alcohol use.

    Science.gov (United States)

    DeMartino, Cynthia H; Rice, Ronald E; Saltz, Robert

    2015-04-01

    Several hypotheses about influences on college drinking derived from the social learning theory of deviance were tested and confirmed. The effect of ethnicity on alcohol use was completely mediated by differential association and differential reinforcement, whereas the effect of biological sex on alcohol use was partially mediated. Higher net positive reinforcements to costs for alcohol use predicted increased general use, more underage use, and more frequent binge drinking. Two unexpected finding were the negative relationship between negative expectations and negative experiences, and the substantive difference between nondrinkers and general drinkers compared with illegal or binge drinkers. The discussion considers implications for future campaigns based on Akers's deterrence theory.

  13. 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)

  14. 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

  15. Morphological and chemical changes of dentin after applying different sterilization methods

    Directory of Open Access Journals (Sweden)

    Cláudio Antonio Talge Carvalho

    Full Text Available Aim The present study evaluated the morphological and chemical changes of dentin produced by different sterilization methods, using scanning electron microscopy (SEM and energy-dispersive X-ray spectrometry (EDS analysis. Material and method Five human teeth were sectioned into 4 samples, each divided into 3 specimens. The specimens were separated into sterilization groups, as follows: wet heat under pressure; cobalt 60 gamma radiation; and control (without sterilization. After sterilization, the 60 specimens were analyzed by SEM under 3 magnifications: 1500X, 5000X, and 10000X. The images were analyzed by 3 calibrated examiners, who assigned scores according to the changes observed in the dentinal tubules: 0 = no morphological change; 1, 2 and 3 = slight, medium and complete obliteration of the dentinal tubules. The chemical composition of dentin was assessed by EDS, with 15 kV incidence and 1 μm penetration. Result The data obtained were submitted to the statistical tests of Kruskall-Wallis and ANOVA. It was observed that both sterilization methods – with autoclave and with cobalt 60 gamma radiation – produced no significant changes to the morphology of the dentinal tubules or to the chemical composition of dentin. Conclusion Both methods may thus be used to sterilize teeth for research conducted in vitro.

  16. 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…

  17. Landau theory applied to phase transitions in calcium orthotungstate and isostructural compounds

    OpenAIRE

    Errandonea, D.

    2006-01-01

    The pressure-driven tetragonal-to-monoclinic phase transition in CaWO4 and related scheelite-structured orthotungstates is analysed in terms of spontaneous strains. Based upon our previous high-pressure x-ray diffraction results and the Landau theory, it is suggested that the scheelite-to-fergusonite transition is of second order in nature.

  18. 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…

  19. 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…

  20. 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…

  1. Autonomy, Competence, and Relatedness in the Classroom: Applying Self-Determination Theory to Educational Practice

    Science.gov (United States)

    Niemiec, Christopher P.; Ryan, Richard M.

    2009-01-01

    Self-determination theory (SDT) assumes that inherent in human nature is the propensity to be curious about one's environment and interested in learning and developing one's knowledge. All too often, however, educators introduce external controls into learning climates, which can undermine the sense of relatedness between teachers and students,…

  2. 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…

  3. 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

  4. 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…

  5. Applying the Self-Determination Theory to Japanese Special Education Contexts: A Four-Step Model

    Science.gov (United States)

    Ohtake, Yoshihisa; Wehmeyer, Michael L.

    2004-01-01

    The authors describe what preparations they undertook before introducing self-determination theory and its corresponding teaching model to the Japanese special education system for students with intellectual disabilities. The Japanese special education services are designed to nurture students to be individuals who are independent, know and…

  6. Applying Equity Theory to Staff Working with Individuals with Intellectual Disabilities

    Science.gov (United States)

    Disley, Philip; Hatton, Chris; Dagnan, Dave

    2009-01-01

    Background: This paper provides an overview of the empirical research on equity theory amongst staff working in services for individuals with intellectual disabilities (ID). Method: Relevant articles were identified by using the PsycINFO computerised database and by conducting manual searches of reference lists. Results: Six studies were…

  7. 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…

  8. 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…

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

    DEFF Research Database (Denmark)

    Mbamba, Christian Kazadi; Batstone, Damien J.; Flores Alsina, Xavier;

    2015-01-01

    , 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...

  10. 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

  11. 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...

  12. 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)

  13. 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

  14. 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...

  15. 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)...

  16. 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...

  17. 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...

  18. 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...

  19. 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

  20. 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

  1. 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.

  2. Low Energy Effective Theory of QCD at High Isospin Chemical Potential

    CERN Document Server

    Cohen, Thomas D

    2015-01-01

    The goal of this paper is to arrive at a low energy effective theory of QCD with two massless flavors of quarks at very high isospin density and zero baryon density. In a seminal paper by Son and Stephanov in the year 2001, it was conjectured that the low energy dynamics of QCD with two light flavors at asymptotically high isospin density was described by that of a pure Yang-Mills effective Lagrangian. Since the existence of a first order deconfinement phase transition with increasing temperature is a feature of every pure SU(N) Yang-Mills theory with N greater than or equal to 3, the regime considered in this paper is also expected to exhibit a first order deconfinement phase transition with increasing temperature. However, the low energy constants(LEC) of this pure Yang-Mills theory have not been calculated till date. We calculate the LEC s for this effective theory which in turn enables us to calculate the critical temperature of the deconfinement transition as a function of the isospin chemical potential ...

  3. 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

  4. 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.

  5. 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.

  6. Analysis Of Names Of Organic Chemical Compounds By Using Parser Combinators And The Generative Lexicon Theory

    Directory of Open Access Journals (Sweden)

    Marcio de Souza Dias

    2011-11-01

    Full Text Available 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 theoreticallypossible organic chemical compound, the system generates its molecular structure picture, whether or not the name respects the current official nomenclature. This capacity of treating even names which, in spite of do not respect the constraints of the official nomenclatures, correspond to theoretically possible organic compound, represents an advance of OCLAS compared to other existing systems. OCLAS counts on the following tools: Generative Lexicon Theory (GLT, Parser Combinators and the Language Clean and an extension of the Xymtec package of Latex. The implemented system represents a helpful and friendly utilitarian as an automatic Organic Chemistry instructor.

  7. Analysis Of Names Of Organic Chemical Compounds By Using Parser Combinators And The Generative Lexicon Theory

    Directory of Open Access Journals (Sweden)

    Márcio de Souza Dias

    2011-10-01

    Full Text Available 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 even names which, in spite of do not respect the constraints of the official nomenclatures, correspond to theoretically possible organic compound, represents an advance of OCLAS compared to other existing systems. OCLAS counts on the following tools: Generative Lexicon Theory (GLT, Parser Combinators and the Language Clean and an extension of the Xymtec package of Latex. The implemented system represents a helpful and friendly utilitarian as an automatic Organic Chemistry instructor.

  8. 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

  9. Effect of discontinuities in Kohn-Sham-based chemical reactivity theory

    CERN Document Server

    Hellgren, M

    2012-01-01

    We provide a new derivation of a formula for the Fukui function of density-functional chemical reactivity theory which incorporates the discontinuities in the Kohn-Sham reference system. Orbital relaxations are described in terms of the exchange-correlation (XC) kernel, i.e., the derivative of the XC potential with respect to the density and it is shown that in order to correctly measure the reactivity toward a nucleophilic reagent a discontinuity of the XC kernel has to be taken into account. The importance of this finding is illustrated in model molecular systems.

  10. 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…

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

    DEFF Research Database (Denmark)

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

    2011-01-01

    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 stress......-symmetric and 3D FE (Finite Element) models. Analytical and FE axi-symmetric models show good correspondence, though compared to the 3D FE model, they show a clear difference in the predicted radial stress distribution on the FRP. Thus, the derived analytical model can be a useful and faster alternative to FE...

  12. 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.

  13. 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

  14. Evaluation of sound fields in a concert hall involving scattered reflections applying the subjective preference theory

    Science.gov (United States)

    Suzumura, Yukio

    2003-08-01

    Convex tilted rear walls in a stage enclosure, an array of circular columns installed in front of walls, and triangular reflectors above the stage were newly adopted as scattering obstacles in an acoustic design of Tsuyama Music Cultural Hall, called ``Bell Fole‸t Tsuyama.'' The fundamental shape of the hall was designed using the theory of subjective preference. To calculate the effects of scattered reflections on a sound field in a real concert hall is extremely laborious. For this reason, the evaluation of effects of scattered reflections on the sound field in the hall was made experimentally by use of a 110 acoustical scale. After construction of the hall, therefore, sound fields of the hall, which involves scattered reflections caused by the tilted convex rear, by the array of circular columns, and by the triangular reflectors, were measured using four orthogonal physical factors (LL, Δt1, Tsub, IACC) described in the theory and the acoustical character of these scattering obstacles was clarified. Results clearly showed that these new attempts on scattered reflections substantially improved the quality of the sound field in the hall. Thesis advisor: Yoichi Ando Copies of this thesis written in English can be obtained from Yukio Suzumura. E-mail address: ysuzu11@lapis.plala.or.jp

  15. Applying the theory of reasoned action to AIDS risk behavior: condom use among black women.

    Science.gov (United States)

    Jemmott, L S; Jemmott, J B

    1991-01-01

    This study tested hypotheses regarding attitudinal and normative influences on intentions to use condoms, a practice that would reduce women's risk of sexually transmitted HIV infection. Participants were 103 sexually active unmarried black women undergraduates at an inner-city commuter university, in an area with a high rate of reported AIDS cases among women. Consistent with the theory of reasoned action, multiple regression analysis on women's anonymous responses to a mailed survey revealed that those who registered more favorable attitudes toward condoms and those who perceived subjective norms more supportive of condom use reported firmer intentions to use condoms in the next three months. Key behavioral beliefs related to attitudes centered on the adverse effects of condom use on sexual enjoyment. Key normative influences were respondents' sexual partners and mothers. However, women's own attitudes were a stronger determinant of intentions to use condoms than were their perceptions of normative influences, particularly among women with above-average AIDS knowledge. The results suggest that the theory of reasoned action provides a potentially useful conceptual framework for interventions to change a key AIDS risk behavior among women.

  16. 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

  17. 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.

  18. 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...

  19. 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.

  20. 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.

  1. 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...

  2. 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...

  3. 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...

  4. 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...

  5. 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...

  6. '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

  7. Problems with change in R2 as applied to theory of reasoned action research.

    Science.gov (United States)

    Trafimow, David

    2004-12-01

    The paradigm of choice for theory of reasoned action research seems to depend largely on the notion of change in variance accounted for (DeltaR2) as new independent variables are added to a multiple regression equation. If adding a particular independent variable of interest increases the variance in the dependent variable that can be accounted for by the list of independent variables, then the research is deemed to be 'successful', and the researcher is considered to have made a convincing argument about the importance of the new variable. In contrast to this trend, I present arguments that suggest serious problems with the paradigm, and conclude that studies on attitude-behaviour relations would advance the field of psychology to a far greater extent if researchers abandoned it.

  8. 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.

  9. Applying Shannon's information theory to bacterial and phage genomes and metagenomes.

    Science.gov (United States)

    Akhter, Sajia; Bailey, Barbara A; Salamon, Peter; Aziz, Ramy K; Edwards, Robert A

    2013-01-01

    All sequence data contain inherent information that can be measured by Shannon's uncertainty theory. Such measurement is valuable in evaluating large data sets, such as metagenomic libraries, to prioritize their analysis and annotation, thus saving computational resources. Here, Shannon's index of complete phage and bacterial genomes was examined. The information content of a genome was found to be highly dependent on the genome length, GC content, and sequence word size. In metagenomic sequences, the amount of information correlated with the number of matches found by comparison to sequence databases. A sequence with more information (higher uncertainty) has a higher probability of being significantly similar to other sequences in the database. Measuring uncertainty may be used for rapid screening for sequences with matches in available database, prioritizing computational resources, and indicating which sequences with no known similarities are likely to be important for more detailed analysis.

  10. 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.

  11. 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

  12. Serial killers with military experience: applying learning theory to serial murder.

    Science.gov (United States)

    Castle, Tammy; Hensley, Christopher

    2002-08-01

    Scholars have endeavored to study the motivation and causality behind serial murder by researching biological, psychological, and sociological variables. Some of these studies have provided support for the relationship between these variables and serial murder. However, the study of serial murder continues to be an exploratory rather than explanatory research topic. This article examines the possible link between serial killers and military service. Citing previous research using social learning theory for the study of murder, this article explores how potential serial killers learn to reinforce violence, aggression, and murder in military boot camps. As with other variables considered in serial killer research, military experience alone cannot account for all cases of serial murder. Future research should continue to examine this possible link.

  13. Serial killers with military experience: applying learning theory to serial murder.

    Science.gov (United States)

    Castle, Tammy; Hensley, Christopher

    2002-08-01

    Scholars have endeavored to study the motivation and causality behind serial murder by researching biological, psychological, and sociological variables. Some of these studies have provided support for the relationship between these variables and serial murder. However, the study of serial murder continues to be an exploratory rather than explanatory research topic. This article examines the possible link between serial killers and military service. Citing previous research using social learning theory for the study of murder, this article explores how potential serial killers learn to reinforce violence, aggression, and murder in military boot camps. As with other variables considered in serial killer research, military experience alone cannot account for all cases of serial murder. Future research should continue to examine this possible link. PMID:12150084

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. 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...

  1. Mobilization of endocrine-disrupting chemicals and estrogenic activity in simulated rainfall runoff from land-applied biosolids.

    Science.gov (United States)

    Giudice, Ben D; Young, Thomas M

    2011-10-01

    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, heavy metals, and total estrogenic activity in rainfall runoff from land-applied biosolids. Rainfall simulations were conducted on soil plots amended with biosolids. Surface runoff and leachate was collected and analyzed for the endocrine-disrupting compounds bisphenol A, 17α-ethynylestradiol, triclocarban, triclosan, octylphenol, and nonylphenol; a suite of 16 metals; and estrogenic activity via the estrogen receptor-mediated chemical activated luciferase gene expression (ER-CALUX) bioassay. Triclocarban (2.3-17.3 ng/L), triclosan (runoff, although unknown contributors or matrix effects were also found.

  2. 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

  3. 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

  4. Reflection in action in caring for the dying: applying organizational learning theory to improve communications in terminal care.

    Science.gov (United States)

    Cherin, D; Enguidanos, S; Brumley, R

    2001-01-01

    Currently, single loop learning is the predominant method of problem solving orientation engaged in by healthcare institutions. This mode of learning is not conductive to fostering needed communications between health care providers and terminal patients. Reflection in action, second loop learning, focuses on deep listening and dialogue and can be critical in opening communications paths between the dying patient and his or her caregivers. This article discusses organizational learning theory and applies the theories double loop learning technique of reflection in action to end-of-life care. The article further explores an exemplar of reflection in action in a Palliative Care Program, and end-of-life home care program at Kaiser Permanente. In order to more effectively meet the needs of terminally ill patients, greater efforts are needed to incorporate second loop learning into the practice of those caring for these patients.

  5. 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.

  6. Applying the Theory of Reasoned Action to condom use among sex workers.

    Science.gov (United States)

    Sneed, C D; Morisky, D E

    1998-01-01

    This study assessed the relationship between constructs from the Theory of Reasoned Action (TRA) on condom use in a sample of 1394 Filipino female sex workers. Path analysis for observed variables was used to examine the relationship between attitudes, norms and behavioral intentions on behaviors within the context of condom use during vaginal sex. Results indicate that the direct paths between attitudes toward the behavior and subjective norms were small in comparison to the direct paths between these two constructs and behavioral intentions. This supports the findings of the TRA, which states that behaviors are influenced by attitudes toward the behavior and subjective norms as mediated through intentions to perform the behavior. In addition, it was illustrated that the participation of the managers in the intervention will more than likely influence the success of the intervention. These findings exemplify the need to develop HIV preventative interventions that are sample specific. In conclusion, condom attitudes and policies of managers who employ commercial sex workers are very important for reducing risky sexual practice among their workers.

  7. Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions

    CERN Document Server

    Zhu, Wuming; Savin, Andreas; Angyán, János G

    2014-01-01

    Range-separated methods combining a short-range density functional with long-range random phase approximations RPAs with or without exchange response kernel are tested on rare-gas dimers and the S22 benchmark set of weakly interacting complexes of Jurecka et al. [Phys. Chem. Chem. Phys. 8, 1985 (2006 )] . The methods are also compared to full-range RPA approaches. Both range separation and inclusion of the Hartree-Fock exchange kernel largely improve the accuracy of intermolecular interaction energies. The best results are obtained with the method called RSH+RPAx, which yields interaction energies for the S22 set with an estimated mean absolute error of about 0.5-0.6 kcal/mol, corresponding to a mean absolute percentage error of about 7%-9% depending on the reference interaction energies used. In particular, the RSH+RPAx method is found to be overall more accurate than the range-separated method based on long-range second-order M{\\o}ller-Plesset MP2 perturbation theory RSH+MP2 .

  8. Self-Determination Theory Applied to Health Contexts: A Meta-Analysis.

    Science.gov (United States)

    Ng, Johan Y Y; Ntoumanis, Nikos; Thøgersen-Ntoumani, Cecilie; Deci, Edward L; Ryan, Richard M; Duda, Joan L; Williams, Geoffrey C

    2012-07-01

    Behavior change is more effective and lasting when patients are autonomously motivated. To examine this idea, we identified 184 independent data sets from studies that utilized self-determination theory (SDT; Deci & Ryan, 2000) in health care and health promotion contexts. A meta-analysis evaluated relations between the SDT-based constructs of practitioner support for patient autonomy and patients' experience of psychological need satisfaction, as well as relations between these SDT constructs and indices of mental and physical health. Results showed the expected relations among the SDT variables, as well as positive relations of psychological need satisfaction and autonomous motivation to beneficial health outcomes. Several variables (e.g., participants' age, study design) were tested as potential moderators when effect sizes were heterogeneous. Finally, we used path analyses of the meta-analyzed correlations to test the interrelations among the SDT variables. Results suggested that SDT is a viable conceptual framework to study antecedents and outcomes of motivation for health-related behaviors.

  9. 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.

  10. 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.

  11. The potential of social entrepreneurship: conceptual tools for applying citizenship theory to policy and practice.

    Science.gov (United States)

    Caldwell, Kate; Harris, Sarah Parker; Renko, Maija

    2012-12-01

    Contemporary policy encourages self-employment and entrepreneurship as a vehicle for empowerment and self-sufficiency among people with disabilities. However, such encouragement raises important citizenship questions concerning the participation of people with intellectual and developmental disabilities (IDD). As an innovative strategy for addressing pressing social and economic problems, "social entrepreneurship" has become a phrase that is gaining momentum in the IDD community--one that carries with it a very distinct history. Although social entrepreneurship holds the potential to be an empowering source of job creation and social innovation, it also has the potential to be used to further disenfranchise this marginalized population. It is crucial that in moving forward society takes care not to perpetuate existing models of oppression, particularly in regard to the social and economic participation of people with IDD. The conceptual tools addressed in this article can inform the way that researchers, policymakers, and practitioners approach complex issues, such as social entrepreneurship, to improve communication among disciplines while retaining an integral focus on rights and social justice by framing this issue within citizenship theory.

  12. 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.

  13. 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.

  14. 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

  15. Applying the Theory of Work Adjustment to Latino Immigrant Workers: An Exploratory Study

    Science.gov (United States)

    Eggerth, Donald E.; Flynn, Michael A.

    2015-01-01

    Blustein mapped career decision making onto Maslow’s model of motivation and personality and concluded that most models of career development assume opportunities and decision-making latitude that do not exist for many individuals from low income or otherwise disadvantaged backgrounds. Consequently, Blustein argued that these models may be of limited utility for such individuals. Blustein challenged researchers to reevaluate current career development approaches, particularly those assuming a static world of work, from a perspective allowing for changing circumstances and recognizing career choice can be limited by access to opportunities, personal obligations, and social barriers. This article represents an exploratory effort to determine if the theory of work adjustment (TWA) might meaningfully be used to describe the work experiences of Latino immigrant workers, a group living with severe constraints and having very limited employment opportunities. It is argued that there is significant conceptual convergence between Maslow’s hierarchy of needs and the work reinforcers of TWA. The results of an exploratory, qualitative study with a sample of 10 Latino immigrants are also presented. These immigrants participated in key informant interviews concerning their work experiences both in the United States and in their home countries. The findings support Blustein’s contention that such workers will be most focused on basic survival needs and suggest that TWA reinforcers are descriptive of important aspects of how Latino immigrant workers conceptualize their jobs. PMID:26345693

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. 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 ...

  1. 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...

  2. Electron Energy-Loss Spectroscopy Theory and Simulation Applied to Nanoparticle Plasmonics

    Science.gov (United States)

    Bigelow, Nicholas Walker

    In this dissertation, the capacity of electron energy-loss spectroscopy (EELS) to probe plasmons is examined in detail. EELS is shown to be able to detect both electric hot spots and Fano resonances in contrast to the prevailing knowledge prior to this work. The most detailed examination of magnetoplasmonic resonances in multi-ring structures to date and the utility of electron tomography to computational plasmonics is explored, and a new tomographic method for the reconstruction of a target is introduced. Since the observation of single-molecule surface-enhanced Raman scattering (SMSERS) in 1997, questions regarding the nature of the electromagnetic hot spots responsible for such observations still persist. A computational analysis of the electron- and photon-driven surface-plasmon resonances of monomer and dimer metal nanorods is presented to elucidate the differences and similarities between the two excitation mechanisms in a system with well understood optical properties. By correlating the nanostructure's simulated electron energy loss spectrum and loss-probability maps with its induced polarization and scattered electric field we discern how certain plasmon modes are selectively excited and how they funnel energy from the excitation source into the near- and far-field. Using a fully retarded electron-scattering theory capable of describing arbitrary three-dimensional nanoparticle geometries, aggregation schemes, and material compositions, we find that electron energy-loss spectroscopy (EELS) is able to indirectly probe the same electromagnetic hot spots that are generated by an optical excitation source. EELS is then employed in a scanning transmission electron microscope (STEM) to obtain maps of the localized surface plasmon modes of SMSERS-active nanostructures, which are resolved in both space and energy. Single-molecule character is confirmed by the bianalyte approach using two isotopologues of Rhodamine 6G. The origins of this observation are explored

  3. 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

  4. 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.

  5. Evaluation of the benchmark dose for point of departure determination for a variety of chemical classes in applied regulatory settings.

    Science.gov (United States)

    Izadi, Hoda; Grundy, Jean E; Bose, Ranjan

    2012-05-01

    Repeated-dose studies received by the New Substances Assessment and Control Bureau (NSACB) of Health Canada are used to provide hazard information toward risk calculation. These studies provide a point of departure (POD), traditionally the NOAEL or LOAEL, which is used to extrapolate the quantity of substance above which adverse effects can be expected in humans. This project explored the use of benchmark dose (BMD) modeling as an alternative to this approach for studies with few dose groups. Continuous data from oral repeated-dose studies for chemicals previously assessed by NSACB were reanalyzed using U.S. EPA benchmark dose software (BMDS) to determine the BMD and BMD 95% lower confidence limit (BMDL(05) ) for each endpoint critical to NOAEL or LOAEL determination for each chemical. Endpoint-specific benchmark dose-response levels , indicative of adversity, were consistently applied. An overall BMD and BMDL(05) were calculated for each chemical using the geometric mean. The POD obtained from benchmark analysis was then compared with the traditional toxicity thresholds originally used for risk assessment. The BMD and BMDL(05) generally were higher than the NOAEL, but lower than the LOAEL. BMDL(05) was generally constant at 57% of the BMD. Benchmark provided a clear advantage in health risk assessment when a LOAEL was the only POD identified, or when dose groups were widely distributed. Although the benchmark method cannot always be applied, in the selected studies with few dose groups it provided a more accurate estimate of the real no-adverse-effect level of a substance.

  6. 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

  7. Applying Functional Equivalence Theory in Translating the Introduction to Scenic Spots

    Institute of Scientific and Technical Information of China (English)

    BAO Liang

    2016-01-01

    Since we have entered in the 21st century, the economy of the whole world has experienced a process of transforma-tion and upgrading, the outstanding performance is the proportion of the third industry in the national economy, and the third in-dustry's contribution to the national economy is growing. Since our government has taken the reform and opening up policy, they attach great importance to the development of the third industry in our country. After more than 30 years of reform and opening-up,the development of tourism industry, also be called the“Smokeless Industry”, has been given priority within the booming third industry. There is no doubt that tourism has a bright development prospect. With the rapid development of econo-my and the deepening of the opening degree, there will be more and more foreigners coming to China for sightseeing. Under this big background, the high quality English introduction of tourist attractions is in great demand. This article is aimed at exploring the practical value of functional equivalence applying to the translation of scenic spots introduction, and provides some feasible solution for tourism translation.

  8. 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

  9. 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

  10. 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

  11. Absolute Hydration Free Energies of Ions, Ion-Water Clusters, and Quasi-chemical Theory

    CERN Document Server

    Asthagiri, D; Ashbaugh, H S; Pratt, Lawrence R.

    2003-01-01

    Experimental studies on ion-water clusters have provided insights into the microscopic aspects of hydration phenomena. One common view is that extending those experimental studies to larger cluster sizes would give the single ion absolute hydration free energies not obtainable by classical thermodynamic methods. This issue is reanalyzed in the context of recent computations and molecular theories on ion hydration, particularly considering the hydration of H$^+$, Li$^+$, Na$^+$, and HO$^-$ ions and thence the hydration of neutral ion pairs. The hydration free energies of neutral pairs computed here are in good agreement with experimental results, whereas the calculated absolute hydration free energies, and the excess chemical potentials, deviate consistently from some recently tabulated hydration free energies based on ion-water cluster data. We show how the single ion absolute hydration free energies are not separated from the potential of the phase in recent analyses of ion-water cluster data, even in the li...

  12. 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

  13. Dynamics of a variable mass system applied to spacecraft rocket attitude theory

    Science.gov (United States)

    Mudge, Jason Dominic

    This research project is a study of the dynamics of a variable mass system. The scope of this research project is to gain understanding as to how a variable mass system will behave. The intent is to bring the level of understanding of variable mass dynamics higher and closer to the level of constant mass dynamics in the area of spacecrafts in particular. A main contribution is the finding of a set of criteria to minimize or eliminate the deviation of the nutation angle (or cone angle or angle of attack) of spacecraft rockets passively, i.e. without active control. The motivation for this research project is the Star 48 anomaly. The Star 48 is a solid rocket motor which has propelled (boosted) communication satellites from lower earth orbit to a higher one during the 1980's. The anomaly is that when the spacecraft rocket is being propelled, the nutation angle may deviate excessively which is considered undesirable. In the first part of this research project, a variable mass system is described and defined and the governing equations are derived. The type of governing equations derived are those that are most useful for analyzing the motion of a spacecraft rocket. The method of derivation makes use of Leibnitz Theorem, Divergence Theorem and Newton's Second Law of Motion. Next, the governing equations are specialized with several assumptions which are generally accepted assumptions applied in the analysis of spacecraft rockets. With these assumptions, the form governing equations is discussed and then the equations are solved analytically for the system's angular velocity. Having solved for the angular velocity of the system, the attitude of the system is obtained using a unique method which circumvents the nonlinearities that exist using Euler Angles and their kinematical equations. The attitude is approximately found analytically and a set of criteria is discussed which will minimize or eliminate the deviation of the nutation angle of a spacecraft rocket. Finally

  14. 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.

  15. 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.

  16. On inelastic reactive collisions in kinetic theory of chemically reacting gas mixtures

    Science.gov (United States)

    Kremer, Gilberto M.; Silva, Adriano W.; Alves, Giselle M.

    2010-07-01

    A kinetic theory for a simple reversible reaction-characterized by a binary mixture of ideal gases whose constituents denoted by A and B undergo a reaction of the type A+A⇌B+B-is developed by considering the reactive collisions as inelastic ones. The geometry of the collision is taken into account in the line-of-centers differential cross section by allowing that a chemical reaction may occur only when the energy of the relative velocity in the direction of the line which joins the centers of the molecules at collision is larger than the activation energy. It is shown that the restitution coefficients: (i) depend explicitly on the reaction heat and on the relative translational energy in the direction of the line which joins the centers of the molecules during an inelastic collision; (ii) vanish when the reaction heat is zero; (iii) are larger or smaller than one depending on the direction of the reaction and on the sign of the reaction heat. First approximations to the distribution functions are determined from the system of Boltzmann equations for the last stage of a chemical reaction. It is shown that the deviations from the Maxwellian distribution functions and the production terms of the particle number densities: (i) vanish when the reaction heat is zero provided that the affinity is close to zero and (ii) are negative or positive depending on the sign of the reaction heat and on the direction of the reaction.

  17. Combined chemical oxidation and membrane filtration techniques applied to the removal of some selected pharmaceuticals from water systems.

    Science.gov (United States)

    Real, Francisco J; Benitez, F Javier; Acero, Juan L; Roldan, Gloria

    2012-01-01

    The elimination of five selected pharmaceuticals (amoxicillin, hydrochlorothiazide, metoprolol, naproxen and phenacetin) dissolved in different water systems (two natural water matrices and a secondary effluent) was carried out by sequential processes constituted by membrane filtration and chemical oxidation stages. Different configurations of those two stages were applied. In a first group, a pretreatment consisting in a membrane filtration (ultrafiltration or nanofiltration) was conducted; and the permeate and retentate effluents produced were afterwards treated by chemical oxidation, using ozone or chlorine. In a second group, the pretreatment consisted in a chemical oxidation stage (by using ozone, chlorine, O(3)/H(2)O(2), UV or UV/H(2)O(2)) followed by a nanofiltration process. The main objective of this set of experiments was the comparison of the efficiencies reached by using different systems and configurations in order to optimize the elimination of those pollutants from the selected water matrices. Results of removals and rejection coefficients for the five pharmaceuticals showed that the combined treatments involving UV radiation (254 nm monochromatic radiation during 30 min) followed by nanofiltration were very effective, with global removals over 80 % in most of the experiments. Ozonation (initial dose of 2.25 mg L(-1)) followed by nanofiltration also showed high levels of efficiency, with removals over 70 % in the permeate stream generated in experiments carried out with natural waters. The opposite sequence, nanofiltration followed by ozonation, reached removals over 97 % in the natural waters by using an ozone dose of 2.25 mg L(-1); and over 90 % in the secondary effluent with an initial ozone dose of 3.75 mg L(-1).

  18. 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.

  19. 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

  20. 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.

  1. 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)

  2. 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)

  3. 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.

  4. 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.

  5. 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...

  6. 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.

  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.

  8. 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

  9. 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.

  10. 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

  11. Review of the toxicity of chemical mixtures: Theory, policy, and regulatory practice.

    Science.gov (United States)

    McCarty, L S; Borgert, C J

    2006-07-01

    An analysis of current mixture theory, policy, and practice was conducted by examining standard reference texts, regulatory guidance documents, and journal articles. Although this literature contains useful theoretical concepts, clear definitions of most terminology, and well developed protocols for study design and statistical analysis, no general theoretical basis for the mechanisms and interactions of mixture toxicity could be discerned. There is also a poor understanding of the relationship between exposure-based and internal received dose metrics. This confounds data interpretation and limits reliable determinations of the nature and extent of additivity. The absence of any generally accepted classification scheme for either modes/mechanisms of toxic action or of mechanisms of toxicity interactions is problematic as it produces a cycle in which research and policy are interdependent and mutually limiting. Current regulatory guidance depends heavily on determination of toxicological similarity concluded from the presence of a few prominent constituents, assumed from a common toxicological effect, or presumed from an alleged similar toxic mode/mechanism. Additivity, or the lack of it, is largely based on extrapolation of existing knowledge for single chemicals in this context. Thus, regulatory risk assessment protocols lack authoritative theoretical underpinnings, creating substantial uncertainty. Development of comprehensive classification schemes for modes/mechanisms of toxic action and mechanisms of interaction is needed to ensure a sound theoretical foundation for mixture-related regulatory activity and provide a firm basis for iterative hypothesis development and experimental testing.

  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. Bader’s Theory of Atoms in Molecules (AIM) and its Applications to Chemical Bonding

    Indian Academy of Sciences (India)

    P SHYAM VINOD KUMAR; V RAGHAVENDRA; V SUBRAMANIAN

    2016-10-01

    In this perspective article, the basic theory and applications of the “Quantum Theory of Atoms in Molecules” have been presented with examples from different categories of weak and hydrogen bonded molecular systems.

  15. Applying visual attention theory to transportation safety research and design: evaluation of alternative automobile rear lighting systems.

    Science.gov (United States)

    McIntyre, Scott E; Gugerty, Leo

    2014-06-01

    This field experiment takes a novel approach in applying methodologies and theories of visual search to the subject of conspicuity in automobile rear lighting. Traditional rear lighting research has not used the visual search paradigm in experimental design. It is our claim that the visual search design uniquely uncovers visual attention processes operating when drivers search the visual field that current designs fail to capture. This experiment is a validation and extension of previous simulator research on this same topic and demonstrates that detection of red automobile brake lamps will be improved if tail lamps are another color (in this test, amber) rather than the currently mandated red. Results indicate that when drivers miss brake lamp onset in low ambient light, RT and error are reduced in detecting the presence and absence of red brake lamps with multiple lead vehicles when tail lamps are not red compared to current rear lighting which mandates red tail lamps. This performance improvement is attributed to efficient visual processing that automatically segregates tail (amber) and brake (red) lamp colors into distractors and targets respectively.

  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. Social class differences in BMI among Danish women: applying Cockerham's health lifestyles approach and Bourdieu's theory of lifestyle.

    Science.gov (United States)

    Christensen, Vibeke T; Carpiano, Richard M

    2014-07-01

    Research on social class differences in obesity and weight-related outcomes has highlighted the need to consider how such class differences reflect the unequally distributed constellations of economic, cultural, and social resources that enable and constrain health-related habits and practices or health lifestyles. Motivated by this need, the present study applies a theoretical perspective that integrates Cockerham's (2005) health lifestyles theory with Bourdieu's (1984) theoretical scholarship on social class, lifestyles, and the body to analyzing class-based differences in body mass index (BMI) among adult female respondents of a 2007 Danish national survey (n = 1376). We test hypotheses concerning how respective levels of economic, cultural, and social capital that constitute women's social class membership are associated with BMI directly and via their influence on respondent's dietary-related values, preferences, behaviors, and exercise activities. Our analyses indicate that cultural and economic capital were both directly associated with BMI. Mediation analyses revealed that greater cultural and social capital were linked to higher BMI via interest in cooking; while all three forms of capital were associated with lower BMI via greater frequency of exercise. These findings provide evidence for the many-and sometimes contradictory-ways that social class can influence body weight. Identifying such patterns can inform the design of more effective population health interventions. PMID:24788112

  19. 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.

  20. Extraction of human gait signatures: an inverse kinematic approach using Groebner basis theory applied to gait cycle analysis

    Science.gov (United States)

    Barki, Anum; Kendricks, Kimberly; Tuttle, Ronald F.; Bunker, David J.; Borel, Christoph C.

    2013-05-01

    This research highlights the results obtained from applying the method of inverse kinematics, using Groebner basis theory, to the human gait cycle to extract and identify lower extremity gait signatures. The increased threat from suicide bombers and the force protection issues of today have motivated a team at Air Force Institute of Technology (AFIT) to research pattern recognition in the human gait cycle. The purpose of this research is to identify gait signatures of human subjects and distinguish between subjects carrying a load to those subjects without a load. These signatures were investigated via a model of the lower extremities based on motion capture observations, in particular, foot placement and the joint angles for subjects affected by carrying extra load on the body. The human gait cycle was captured and analyzed using a developed toolkit consisting of an inverse kinematic motion model of the lower extremity and a graphical user interface. Hip, knee, and ankle angles were analyzed to identify gait angle variance and range of motion. Female subjects exhibited the most knee angle variance and produced a proportional correlation between knee flexion and load carriage.

  1. The Lack of Chemical Equilibrium does not Preclude the Use of the Classical Nucleation Theory in Circumstellar Outflows

    Science.gov (United States)

    Paquette, John A.; Nuth, Joseph A., III

    2011-01-01

    Classical nucleation theory has been used in models of dust nucleation in circumstellar outflows around oxygen-rich asymptotic giant branch stars. One objection to the application of classical nucleation theory (CNT) to astrophysical systems of this sort is that an equilibrium distribution of clusters (assumed by CNT) is unlikely to exist in such conditions due to a low collision rate of condensable species. A model of silicate grain nucleation and growth was modified to evaluate the effect of a nucleation flux orders of magnitUde below the equilibrium value. The results show that a lack of chemical equilibrium has only a small effect on the ultimate grain distribution.

  2. 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...

  3. Acid diffusion, standing waves, and information theory: a molecular-scale model of chemically amplified resist

    Science.gov (United States)

    Trefonas, Peter, III; Allen, Mary T.

    1992-06-01

    Shannon's information theory is adapted to analyze the photolithographic process, defining the mask pattern as the prior state. Definitions and constraints to the general theory are developed so that the information content at various stages of the lithographic process can be described. Its application is illustrated by exploring the information content within projected aerial images and resultant latent images. Next, a 3-dimensional molecular scale model of exposure, acid diffusion, and catalytic crosslinking in acid-hardened resists (AHR) is presented. In this model, initial positions of photogenerated acids are determined by probability functions generated from the aerial images and the local light intensity in the film. In order to simulate post-exposure baking processes, acids are diffused in a random walk manner, for which the catalytic chain length and the average distance between crosslinks can be set. Crosslink locations are defined in terms of the topologically minimized number required to link different chains. The size and location of polymer chains involved in a larger scale crosslinked network is established and related to polymer solubility. In this manner, the nature of the crosslinked latent image can be established. Good correlation with experimental data is found for the calculated percent insolubilization as a function of dose when the rms acid diffusion length is about 500 angstroms. Information analysis is applied in detail to the specific example of AHR chemistry. The information contained within the 3-D crosslinked latent image is explored as a function of exposure dose, catalytic chain length, average distance between crosslinks. Eopt (the exposure dose which optimizes the information contained within the latent image) was found to vary with catalytic chain length in a manner similar to that observed experimentally in a plot of E90 versus post-exposure bake time. Surprisingly, the information content of the crosslinked latent image remains

  4. 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

  5. Free energy of liquid water on the basis of quasi-chemical theory and ab initio molecular dynamics

    CERN Document Server

    Asthagiri, D; Kress, J D; Pratt, Lawrence R.

    2003-01-01

    We use ab initio molecular dynamics as a basis for quasi-chemical theory evaluation of the free energy of water near conventional liquid thermodynamic states. The PW91, PBE, and revised PBE (rPBE) functionals are employed. The oxygen radial density distribution, gOO(r), using the rPBE functional is in reasonable agreement with current experiments, whereas the PW91 and PBE functionals predict a more structured gOO(r). The diffusion coefficient with the rPBE functional is in reasonable accord with experiments. Using a maximum entropy procedure, we obtain x_0 from the coordination number distribution x_n for oxygen atoms having n neighbors. Likewise, we obtain p_0 from p_n, the probability of observing cavities of specified radius containing n water molecules. The probability x_0 is a measure of the local chemical interactions and is central to the quasi-chemical theory of solutions. The probability p_0, central to the theory of liquids, is a measure of the free energy required to open cavities of defined sizes ...

  6. 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

  7. Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition.

    Science.gov (United States)

    Parrish, Robert M; Parker, Trent M; Sherrill, C David

    2014-10-14

    Recently, we introduced an effective atom-pairwise partition of the many-body symmetry-adapted perturbation theory (SAPT) interaction energy decomposition, producing a method known as atomic SAPT (A-SAPT) [Parrish, R. M.; Sherrill, C. D. J. Chem. Phys. 2014, 141, 044115]. A-SAPT provides ab initio atom-pair potentials for force field development and also automatic visualizations of the spatial contributions of noncovalent interactions, but often has difficulty producing chemically useful partitions of the electrostatic energy, due to the buildup of oscillating partial charges on adjacent functional groups. In this work, we substitute chemical functional groups in place of atoms as the relevant local quasiparticles in the partition, resulting in a functional-group-pairwise partition denoted as functional-group SAPT (F-SAPT). F-SAPT assigns integral sets of local occupied electronic orbitals and protons to chemical functional groups and linking σ bonds. Link-bond contributions can be further assigned to chemical functional groups to simplify the analysis. This approach yields a SAPT partition between pairs of functional groups with integral charge (usually neutral), preventing oscillations in the electrostatic partition. F-SAPT qualitatively matches chemical intuition and the cut-and-cap fragmentation technique but additionally yields the quantitative many-body SAPT interaction energy. The conceptual simplicity, chemical utility, and computational efficiency of F-SAPT is demonstrated in the context of phenol dimer, proflavine(+)-DNA intercalation, and a cucurbituril host-guest inclusion complex. PMID:26588139

  8. 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

  9. 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.

  10. 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…

  11. 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…

  12. 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...

  13. The Nature of the Chemical Process; 1, Symmetry Evolution - Revised Information Theory, Similarity Principle and Ugly Symmetry

    CERN Document Server

    Lin, S K

    2001-01-01

    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. Some examples in chemical physics have been given. Spontaneous processes of all kinds of molecular interactio...

  14. 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 ...

  15. 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

  16. 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

  17. Applying Decomposed Theory of Planned Behaviour towards a Comprehensive Understanding of Social Network Usage in Saudi Arabia

    OpenAIRE

    Waleed A. Al-Ghaith

    2016-01-01

    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 o...

  18. Capabilities and Limitations of an Association Theory for Chemicals in Liquid or Supercritical Solvents

    DEFF Research Database (Denmark)

    Tsivintzelis, Ioannis; Kontogeorgis, Georgios

    2012-01-01

    The cubic-plus-association (CPA) model is an equation of state (EoS) that combines the Soave–Redlich–Kwong (SRK) equation with the association term from Wertheim’s theory as used in statistical associating fluid theory (SAFT). In the form used here, the CPA EoS does not include separate terms....... The capabilities of the model are illustrated in the first two case studies: the phase behavior of mixtures used in the oxidation of 2-octanol in supercritical CO2 and the investigation of systems containing acetone, methanol, water, chloroform, and methyl acetate. In each case, both correlations of vapor...

  19. Mantle convection and plate tectonics: toward an integrated physical and chemical theory

    Science.gov (United States)

    Tackley

    2000-06-16

    Plate tectonics and convection of the solid, rocky mantle are responsible for transporting heat out of Earth. However, the physics of plate tectonics is poorly understood; other planets do not exhibit it. Recent seismic evidence for convection and mixing throughout the mantle seems at odds with the chemical composition of erupted magmas requiring the presence of several chemically distinct reservoirs within the mantle. There has been rapid progress on these two problems, with the emergence of the first self-consistent models of plate tectonics and mantle convection, along with new geochemical models that may be consistent with seismic and dynamical constraints on mantle structure.

  20. Modeling and simulation of chemically stimulated hydrogel layers using the multifield theory

    Science.gov (United States)

    Sobczyk, Martin; Wallmersperger, Thomas

    2016-04-01

    Polyelectrolyte hydrogels are ionic gels with viscoelastic properties. They are able to reversibly swell and deswell in response to different external stimuli. In the present work stacked layers of hydrogels - also referred to as hydrogel layers - under chemical stimulation are numerically investigated. For this, a set of coupled partial differential equations describing the chemical, the electrical and the mechanical field is solved by using the finite element method. The swelling behavior of the hydrogel layers - obtained by a novel approach for the osmotic pressure - is in excellent agreement with other investigations available in the literature.

  1. 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,

  2. Environmentally acceptable incineration of chlorinated chemical waste: review of theory and practice

    NARCIS (Netherlands)

    De Zeeuw, M.A.; Lemkowitz, S.M.

    1987-01-01

    Chlorinated hydrocarbons in the form of chemical waste, represent a threat to the environment and public health of the world. Their proper handling, removal and destruction is critical to long term safety. Increasingly strict government legislation is leading to an increase in the quantity of chlori

  3. 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)

  4. 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,…

  5. How to Do Things with Mouse Clicks: Applying Austin's Speech Act Theory to Explain Learning in Virtual Worlds

    Science.gov (United States)

    Loke, Swee-Kin; Golding, Clinton

    2016-01-01

    This article addresses learning in desktop virtual worlds where students role play for professional education. When students role play in such virtual worlds, they can learn some knowledge and skills that are useful in the physical world. However, existing learning theories do not provide a plausible explanation of how performing non-verbal…

  6. 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…

  7. 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?

  8. Applying Positioning Theory to the Analysis of Classroom Interactions: Mediating Micro-Identities, Macro-Kinds, and Ideologies of Knowing

    Science.gov (United States)

    Anderson, Kate T.

    2009-01-01

    This study contributes to positioning theory by approaching the discursive and material mediation of classroom positioning from an integrated micro-, meso-, and macro-social perspective. I propose an analytic framework that unpacks the lived and ideological resources for positioning and their social and curricular implications for understanding…

  9. Applying an Activity Theory Lens to Designing Instruction for Learning about the Structure, Behavior, and Function of a Honeybee System

    Science.gov (United States)

    Danish, Joshua A.

    2014-01-01

    This article reports on a study in which activity theory was used to design, implement, and analyze a 10-week curriculum unit about how honeybees collect nectar with a particular focus on complex systems concepts. Students (n = 42) in a multi-year kindergarten and 1st-grade classroom participated in this study as part of their 10 regular classroom…

  10. Applying the Reader-Response Theory to Literary Texts in EFL-Pre-Service Teachers' Initial Education

    Science.gov (United States)

    Garzón, Eliana; Castañeda-Peña, Harold

    2015-01-01

    This article presents the pedagogical implementation of the reader-response theory in a class of English as a foreign language with language pre-service teachers as they experience the reading of two short stories. The research took place over a 16 week period in which students kept a portfolio of their written responses to the stories.…

  11. 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…

  12. 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

  13. 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

  14. 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...

  15. Critical success factors for positive user experience in hotel websites:applying Herzberg’s two factor theory for user experience modeling

    OpenAIRE

    Sambhanthan, Arunasalam; Good, Alice

    2013-01-01

    This research presents the development of a critical success factor matrix for increasing positive user experience of hotel websites based upon user ratings. Firstly, a number of critical success factors for web usability have been identified through the initial literature review. Secondly, hotel websites were surveyed in terms of critical success factors identified through the literature review. Thirdly, Herzberg’s motivation theory has been applied to the user rating and the critical succ...

  16. 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 ...

  17. 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.

  18. 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.

  19. 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...... a cutoff of the spectrum at high frequencies, which cannot be seen experimentally, but which significantly influences the frequency moments. It was found that the finite J2 has significant importance for a comparison between theory and experiment. It is concluded that the calculation for a simple cubic n...

  20. 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...

  1. 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…

  2. 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...

  3. 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...

  4. 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

  5. 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

  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. 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

  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. Rethinking agency and medical adherence technology: applying Actor Network Theory to the case study of Digital Pills.

    Science.gov (United States)

    Hurtado-de-Mendoza, Alejandra; Cabling, Mark L; Sheppard, Vanessa B

    2015-12-01

    Much literature surrounding medical technology and adherence posits that technology is a mechanism for social control. This assumes that the medical establishment can take away patients' agency. Although power relationships and social control can play a key role, medical technology can also serve as an agentive tool to be utilized. We (1) offer the alternative framework of Actor Network Theory to view medical technology, (2) discuss the literature on medication adherence and technology, (3) delve into the ramifications of looking at adherence as a network and (4) use Digital Pills as a case study of dispersed agency.

  10. 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.

  11. 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

  12. 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

  13. 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.

  14. 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

  15. Computational organic chemistry: bridging theory and experiment in establishing the mechanisms of chemical reactions.

    Science.gov (United States)

    Cheng, Gui-Juan; Zhang, Xinhao; Chung, Lung Wa; Xu, Liping; Wu, Yun-Dong

    2015-02-11

    Understanding the mechanisms of chemical reactions, especially catalysis, has been an important and active area of computational organic chemistry, and close collaborations between experimentalists and theorists represent a growing trend. This Perspective provides examples of such productive collaborations. The understanding of various reaction mechanisms and the insight gained from these studies are emphasized. The applications of various experimental techniques in elucidation of reaction details as well as the development of various computational techniques to meet the demand of emerging synthetic methods, e.g., C-H activation, organocatalysis, and single electron transfer, are presented along with some conventional developments of mechanistic aspects. Examples of applications are selected to demonstrate the advantages and limitations of these techniques. Some challenges in the mechanistic studies and predictions of reactions are also analyzed.

  16. 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)

  17. 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.

  18. [An experience in applying Watson's theory in caring for an enterovirus-infected child and his primary caregiver].

    Science.gov (United States)

    Wen, Shu-Hui; Wu, Li-Min

    2004-06-01

    Enterovirus is commonly seen in children. Its morbidity and mortality rate is about 18% (Department of Health, the Executive Yuan, 2003). This paper documents the use of Watson's theory in the care of a child aged two years and seven months and his primary caregiver. During the nursing process, the application of care and concern for the child and primary caregiver provided confidence, comfort, and relief of fear and anxiety caused by hospitalization, enabling the patient, during his time in hospital, to make physical and psychological progress. The caregiver was also able to gain an understanding of how to care for a child with enterovirus, which diminished some of the pressure caused by his admission to hospital and placed him and his family at the center of the nursing care.

  19. 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

  20. 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...

  1. Some implications of applying the theory of the economics of exhaustible resources to oil and gas pricing

    Energy Technology Data Exchange (ETDEWEB)

    Inyang, E.D.; Stultz-Karim, S.P.; Thackeray, F.

    1986-01-01

    The theory of the economics of exhaustible resources is reviewed and discussed in terms of its applicability to the complex structure of the international petroleum industry. Particular attention is given to the implications of uncertainty in reserves estimations for corporate, public, and financial institutions which have the responsibilities of oil and gas pricing and depletion policy formulation. A modification of the model of the economics of exhaustible resources under a freely competitive market structure is analyzed to determine the effect of uncertainty in reserves estimations on the optimal net price and on depletion profiles. The uncertainty in the resultant time until economic exhaustion and the discount present value is found to be directly proportional to the uncertainty in the reserves estimations. These results should be carefully considered in the difficult conflicts between short-term profit maximization and long-term social objectives in the formulation of public and private pricing and depletion policies.

  2. 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.

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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. 

  8. Hydration of Krypton and Consideration of Clathrate Models of Hydrophobic Effects from the Perspective of Quasi-Chemical Theory

    CERN Document Server

    Ashbaugh, H S; Pratt, L R; Rempe, S B; Ashbaugh, Henry S.; Pratt, Lawrence R.; Rempe, Susan B.

    2002-01-01

    AIMD results on a liquid krypton-water system are compared to recent XAFS results for the radial hydration structure for a Kr atom in liquid water solution. The comparisons with the liquid solution results are satisfactory and significantly different from the radial distributions extracted from the data on the solid clathrate hydrate phase. The calculations also produce the coordination number distribution that can be examined for metastable coordination structures suggesting possibilities for clathrate-like organization; none are seen in these results. Clathrate pictures of hydrophobic hydration are discussed, as is the quasi-chemical theory that should provide a basis for clathrate pictures. Outer shell contributions are discussed and accurately estimated; they are positive and larger than the positive experimental hydration free energy of Kr(aq), implying that inner shell contributions must be negative. Clathrate-like inner shell coordination structures extracted from the simulation of the liquid, and then...

  9. 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.

  10. 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

  11. 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

    OpenAIRE

    Kartono R.; Basuki Y. T.

    2014-01-01

    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 wh...

  12. Optimized Chemical Separation and Measurement by TE TIMS Using Carburized Filaments for Uranium Isotope Ratio Measurements Applied to Plutonium Chronometry.

    Science.gov (United States)

    Sturm, Monika; Richter, Stephan; Aregbe, Yetunde; Wellum, Roger; Prohaska, Thomas

    2016-06-21

    An optimized method is described for U/Pu separation and subsequent measurement of the amount contents of uranium isotopes by total evaporation (TE) TIMS with a double filament setup combined with filament carburization for age determination of plutonium samples. The use of carburized filaments improved the signal behavior for total evaporation TIMS measurements of uranium. Elevated uranium ion formation by passive heating during rhenium signal optimization at the start of the total evaporation measurement procedure was found to be a result from byproducts of the separation procedure deposited on the filament. This was avoided using carburized filaments. Hence, loss of sample before the actual TE data acquisition was prevented, and automated measurement sequences could be accomplished. Furthermore, separation of residual plutonium in the separated uranium fraction was achieved directly on the filament by use of the carburized filaments. Although the analytical approach was originally tailored to achieve reliable results only for the (238)Pu/(234)U, (239)Pu/(235)U, and (240)Pu/(236)U chronometers, the optimization of the procedure additionally allowed the use of the (242)Pu/(238)U isotope amount ratio as a highly sensitive indicator for residual uranium present in the sample, which is not of radiogenic origin. The sample preparation method described in this article has been successfully applied for the age determination of CRM NBS 947 and other sulfate and oxide plutonium samples. PMID:27240571

  13. 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.

  14. 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

  15. Applied statistical thermodynamics

    CERN Document Server

    Lucas, Klaus

    1991-01-01

    The book guides the reader from the foundations of statisti- cal thermodynamics including the theory of intermolecular forces to modern computer-aided applications in chemical en- gineering and physical chemistry. The approach is new. The foundations of quantum and statistical mechanics are presen- ted in a simple way and their applications to the prediction of fluid phase behavior of real systems are demonstrated. A particular effort is made to introduce the reader to expli- cit formulations of intermolecular interaction models and to show how these models influence the properties of fluid sy- stems. The established methods of statistical mechanics - computer simulation, perturbation theory, and numerical in- tegration - are discussed in a style appropriate for newcom- ers and are extensively applied. Numerous worked examples illustrate how practical calculations should be carried out.

  16. 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

  17. Do Sexual Assault Bystander Interventions Change Men's Intentions? Applying the Theory of Normative Social Behavior to Predicting Bystander Outcomes.

    Science.gov (United States)

    Mabry, Amanda; Turner, Monique Mitchell

    2016-01-01

    The high prevalence of sexual assault on college campuses has led to the implementation of health communication programs to prevent sexual assault. A few novel programs focus on primary prevention by targeting social norms related to gender and masculinity among men through bystander intervention. Guided by the theory of normative social behavior, this study sought to examine the relative effect of campaigns communicating positive versus negative injunctive norms and the interaction between exposure to such campaign messages and perceived descriptive norms and relevant cognitive moderators (e.g., outcome expectations, injunctive norms, group identity, ego involvement) among men. A 2 (high/low descriptive norms) × 2 (high/low moderator) × 3 (public service announcement) independent groups quasi-experimental design (N = 332) was used. Results indicated that messages communicating positive injunctive norms were most effective among men who were least likely to engage in bystander intervention. Furthermore, descriptive norms played a significant role in behavioral intentions, such that those with stronger norms were more likely to report intentions to engage in bystander behaviors in the future. Similarly, the moderators of aspiration, injunctive norms, social approval, and ego involvement had a significant positive effect on behavioral intentions. These findings have important implications for future message design strategy and audience segmentation. PMID:26716826

  18. Optimal control of open quantum systems: A combined surrogate Hamiltonian optimal control theory approach applied to photochemistry on surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Asplund, Erik; Kluener, Thorsten [Institut fuer Reine und Angewandte Chemie, Carl von Ossietzky Universitaet Oldenburg, Postfach 2503, D-26111 Oldenburg (Germany)

    2012-03-28

    In this paper, control of open quantum systems with emphasis on the control of surface photochemical reactions is presented. A quantum system in a condensed phase undergoes strong dissipative processes. From a theoretical viewpoint, it is important to model such processes in a rigorous way. In this work, the description of open quantum systems is realized within the surrogate Hamiltonian approach [R. Baer and R. Kosloff, J. Chem. Phys. 106, 8862 (1997)]. An efficient and accurate method to find control fields is optimal control theory (OCT) [W. Zhu, J. Botina, and H. Rabitz, J. Chem. Phys. 108, 1953 (1998); Y. Ohtsuki, G. Turinici, and H. Rabitz, J. Chem. Phys. 120, 5509 (2004)]. To gain control of open quantum systems, the surrogate Hamiltonian approach and OCT, with time-dependent targets, are combined. Three open quantum systems are investigated by the combined method, a harmonic oscillator immersed in an ohmic bath, CO adsorbed on a platinum surface, and NO adsorbed on a nickel oxide surface. Throughout this paper, atomic units, i.e., ({Dirac_h}/2{pi})=m{sub e}=e=a{sub 0}= 1, have been used unless otherwise stated.

  19. Applying Probability Theory for the Quality Assessment of a Wildfire Spread Prediction Framework Based on Genetic Algorithms

    Directory of Open Access Journals (Sweden)

    Andrés Cencerrado

    2013-01-01

    Full Text Available This work presents a framework for assessing how the existing constraints at the time of attending an ongoing forest fire affect simulation results, both in terms of quality (accuracy obtained and the time needed to make a decision. In the wildfire spread simulation and prediction area, it is essential to properly exploit the computational power offered by new computing advances. For this purpose, we rely on a two-stage prediction process to enhance the quality of traditional predictions, taking advantage of parallel computing. This strategy is based on an adjustment stage which is carried out by a well-known evolutionary technique: Genetic Algorithms. The core of this framework is evaluated according to the probability theory principles. Thus, a strong statistical study is presented and oriented towards the characterization of such an adjustment technique in order to help the operation managers deal with the two aspects previously mentioned: time and quality. The experimental work in this paper is based on a region in Spain which is one of the most prone to forest fires: El Cap de Creus.

  20. Do Sexual Assault Bystander Interventions Change Men's Intentions? Applying the Theory of Normative Social Behavior to Predicting Bystander Outcomes.

    Science.gov (United States)

    Mabry, Amanda; Turner, Monique Mitchell

    2016-01-01

    The high prevalence of sexual assault on college campuses has led to the implementation of health communication programs to prevent sexual assault. A few novel programs focus on primary prevention by targeting social norms related to gender and masculinity among men through bystander intervention. Guided by the theory of normative social behavior, this study sought to examine the relative effect of campaigns communicating positive versus negative injunctive norms and the interaction between exposure to such campaign messages and perceived descriptive norms and relevant cognitive moderators (e.g., outcome expectations, injunctive norms, group identity, ego involvement) among men. A 2 (high/low descriptive norms) × 2 (high/low moderator) × 3 (public service announcement) independent groups quasi-experimental design (N = 332) was used. Results indicated that messages communicating positive injunctive norms were most effective among men who were least likely to engage in bystander intervention. Furthermore, descriptive norms played a significant role in behavioral intentions, such that those with stronger norms were more likely to report intentions to engage in bystander behaviors in the future. Similarly, the moderators of aspiration, injunctive norms, social approval, and ego involvement had a significant positive effect on behavioral intentions. These findings have important implications for future message design strategy and audience segmentation.