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Sample records for applied chemical theory

  1. 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.

  2. 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...

  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. Modeling and simulation of the chemically induced swelling behavior of anionic polyelectrolyte gels by applying the theory of porous media

    Science.gov (United States)

    Leichsenring, Peter; Wallmersperger, Thomas

    2017-03-01

    Ionic hydrogels belong to the class of polyelectrolyte gels, also known as ionic gels. Their ability to swell or shrink under different environmental conditions such as change of pH, ion concentration or temperature make them promising materials for new sensoric or actuatoric devices. Numerical simulations play a crucial role for further developing hydrogel based devices. In the present contribution, a thermodynamically consistent continuum model based on the theory of porous media is derived. The governing field equations are solved on a one-dimensional domain by applying the finite element method. For the time discretization an Euler backward algorithm is implemented. The hydrogel swelling behavior is triggered by a chemical stimulus and is analyzed in space and time. Two mechanical configurations are considered: the hydrogel free swelling behavior and a mechanically clamped configuration, where the hydrogel swelling is hindered, are evaluated in detail. The presented results lead to a precise understanding of the chemo-electro-mechanical behavior and the driving pressure contributions.

  5. Applied multidimensional systems theory

    CERN Document Server

    Bose, Nirmal K

    2017-01-01

    Revised and updated, this concise new edition of the pioneering book on multidimensional signal processing is ideal for a new generation of students. Multidimensional systems or m-D systems are the necessary mathematical background for modern digital image processing with applications in biomedicine, X-ray technology and satellite communications. Serving as a firm basis for graduate engineering students and researchers seeking applications in mathematical theories, this edition eschews detailed mathematical theory not useful to students. Presentation of the theory has been revised to make it more readable for students, and introduce some new topics that are emerging as multidimensional DSP topics in the interdisciplinary fields of image processing. New topics include Groebner bases, wavelets, and filter banks.

  6. 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…

  7. Applied electromagnetic scattering theory

    CERN Document Server

    Osipov, Andrey A

    2017-01-01

    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...

  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. 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…

  11. 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,

  12. Valence-Bond Theory and Chemical Structure.

    Science.gov (United States)

    Klein, Douglas J.; Trinajstic, Nenad

    1990-01-01

    Discussed is the importance of valence bond theory on the quantum-mechanical theory of chemical structure and the nature of the chemical bond. Described briefly are early VB theory, development of VB theory, modern versions, solid-state applications, models, treatment in textbooks, and flaws in criticisms of valence bond theory. (KR)

  13. 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...

  14. 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,

  15. Chemical theory of dislocation mobility

    Energy Technology Data Exchange (ETDEWEB)

    Gilman, J.J. [Materials Science and Engineering, University of California at Los Angeles, Los Angeles, CA 90095 (United States)]. E-mail: gilman@seas.ucla.edu

    2005-11-15

    Crystal dislocations were invented (circa. 1930) to explain why pure metal crystals are soft compared with homogeneous shear strengths calculated from atomic theory. They do this very well. However, later (circa. 1945) it was found that pure semiconductor crystals (e.g., Ge and Si) have hardnesses at room temperature comparable with calculated homogeneous shear strengths. Furthermore, it was known that pure metal-metalloid crystals (e.g., TiC and WC) are very hard, although they conduct electricity like metals. How can these differences be explained? The differences just outlined cannot be explained by means of a classical mechanical model. However, they can be explained by considering the chemical bonding in differing solid crystals. In particular, hardness depends on the degree of localization of the valence (bonding) electrons. Qualitatively, this is a very old idea. What is new is that it is possible to provide quantitative theories by using the results of quantum chemistry, and relatively simple analysis. Selected sets of crystal types must be treated, of course, just as selected sets of molecules are treated in theoretical chemistry. Otherwise the rationalization becomes unmanageable.

  16. 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.

  17. 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...

  18. 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...

  19. Applying Activity Theory in Multiagency Settings

    Directory of Open Access Journals (Sweden)

    Daniels H.,

    2016-12-01

    Full Text Available In this paper I explore the extent to which two approaches to the social formation of mind are compatible and may be used to enrich and extend each other. These are: Activity Theory (AT as derived from the work of the early Russian psychologists, Vygotsky and Leontiev, and the work of the sociologist Basil Bernstein. The purpose is to show how Bernstein provides a language of description which allows Vygotsky’s account of social formation of mind to be extended and enhanced through an understanding of the sociological processes which form specific modalities of pedagogic practice and their specialized scientific concepts. The two approaches engage with a common theme namely the social shaping of consciousness, from different perspectives and yet as Bernstein acknowledges both develop many of their core assumptions from the work of Marx and the French school of early twentieth century sociology. The work of the Russian linguist is also be used to further nuance the argument applied in multiagency settings.

  20. Chemical Thermodynamics and Information Theory with Applications

    CERN Document Server

    Graham, Daniel J

    2011-01-01

    Thermodynamics and information touch theory every facet of chemistry. However, the physical chemistry curriculum digested by students worldwide is still heavily skewed toward heat/work principles established more than a century ago. Rectifying this situation, Chemical Thermodynamics and Information Theory with Applications explores applications drawn from the intersection of thermodynamics and information theory--two mature and far-reaching fields. In an approach that intertwines information science and chemistry, this book covers: The informational aspects of thermodynamic state equations The

  1. Applying Film Theory in Teaching Fiction.

    Science.gov (United States)

    Ostrander, Tammy

    2003-01-01

    Proposes the use of film theory to help students analyze literary texts. Finds that film theory concepts appeal to highly visual students and provide a framework for discussing images. Suggests that central themes, primary symbols, and character development are underscored by the images constructed by the author. (Contains 13 references.) (CAK)

  2. 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.

  3. 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.

  4. History and theory in "applied ethics".

    Science.gov (United States)

    Beauchamp, Tom L

    2007-03-01

    Robert Baker and Laurence McCullough argue that the "applied ethics model" is deficient and in need of a replacement model. However, they supply no clear meaning to "applied ethics" and miss most of what is important in the literature on methodology that treats this question. The Baker-McCullough account of medical and applied ethics is a straw man that has had no influence in these fields or in philosophical ethics. The authors are also on shaky historical grounds in dealing with two problems: (1) the historical source of the notion of "practical ethics" and (2) the historical source of and the assimilation of the term "autonomy" into applied philosophy and professional ethics. They mistakenly hold (1) that the expression "practical ethics" was first used in a publication by Thomas Percival and (2) that Kant is the primary historical source of the notion of autonomy as that notion is used in contemporary applied ethics.

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

    Science.gov (United States)

    Nunokawa, Kazuhiko

    1996-01-01

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

  6. 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.

  7. 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. [...

  8. 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....

  9. 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. ...

  10. Applied Hypergame Theory for Network Defense

    Science.gov (United States)

    2013-06-01

    attack. [5] Aigner, M. and M. Fromme . “A Game of Cops and Robbers”. Discrete Applied Mathematics, (8):1–12, 1984. [6] Alazzawe, Anis, Asad Nawaz, and...2013. URL http://refactoring.com/. [22] Freeman, Eric , Elisabeth Freeman, Kathy Sierra, and Bert Bates. Head First Design Patterns. O’Reilly Media

  11. Local control theory applied to molecular photoassociation.

    Science.gov (United States)

    Marquetand, Philipp; Engel, Volker

    2007-08-28

    Local control theory (LCT) is employed to achieve molecular photoassociation with shaped laser pulses. Within LCT, the control fields are constructed from the response of the system to the perturbation which makes them accessible to a straightforward interpretation. This is shown regarding the ground-state collision of H+F and H+I atoms. Different objectives are defined, which aim at the formation of vibrational cold or hot associated molecules, respectively. Results are presented for s-wave scattering, where the rotational degree of freedom is ignored and also for full scale calculations including rotations, in order to describe more realistic conditions.

  12. 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

  13. Renewal theory applied to creep and inelastic behavior of copper

    Energy Technology Data Exchange (ETDEWEB)

    Gibbons, K.A.; Cook, D.E. [Wright-Patterson Air Force Base, Dayton, OH (United States); Bearden, K.L. [Air Force Academy, Colorado Springs, CO (United States)

    1995-12-31

    A series of constant load creep tests on C11000 copper are described. The copper microstructure was closely controlled through appropriate heat treatment. Renewal theory was applied to interpret creep test data while developing the parameters of a general inelasticity model suitable for prediction. Creep experiments were predicted using renewal theory. Time varying load and load control stress-strain experiments were also predicted using renewal inelasticity theory. Results show that renewal theory is an efficient and effective approach to modeling creep of copper, needing a limited number of parameters. The simplicity of applying this theory to creep, variable load conditions, and a stress-strain experiment predictions for copper has been demonstrated.

  14. 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.

  15. Applying social learning theory to children with dental anxiety.

    Science.gov (United States)

    Do, Catherine

    2004-02-15

    Through a review of the literature dental anxiety has been found to be prevalent and problematic within the child population. Dentists are forced to treat the dentally anxious child in such ways that do little to reduce the anxiety of the child and in some cases cause dental anxiety to increase. This article seeks to apply Albert Bandura's social learning theory to reduce dental anxiety in children, in a preventative nature. A description of the social learning theory is offered as well as evidence indicating the effectiveness of applying the social learning theory to dental anxiety in children. Finally, suggestions for applications within the dental office are discussed.

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

    Directory of Open Access Journals (Sweden)

    Suzanna Karoevna ABRAMYAN

    2014-01-01

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

  17. 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.

  18. Beginning Female Therapists' Experiences of Applying Theory into Their Practice.

    OpenAIRE

    2006-01-01

    Although there is an extensive amount of literature on the developmental stages of beginning therapists and the challenges they face, little is known about one of their most difficult challenges; transferring theory learned in class to their practice. This study is a qualitative look at how beginning therapists learn to apply theory to their practice. Ten students who were beginning therapists with at least 75 hours of client contact hours were interviewed from four different universities wit...

  19. 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.

  20. 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...

  1. A Theory of Evaluation Applied to a University Faculty

    Science.gov (United States)

    Hind, Robert R.; And Others

    1974-01-01

    A theory of evaluation and authority is applied to the system for evaluating university faculty. Results show that professional opinion outweighs administrative opinion and that research is more important than teaching. Balancing these factors tends to dictate faculty orientation. Satisfaction with evaluation is a function of a field's dependence…

  2. 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…

  3. 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…

  4. 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…

  5. The shear viscosity of gauge theory plasma with chemical potentials

    CERN Document Server

    Benincasa, P; Naryshkin, R; Benincasa, Paolo; Buchel, Alex; Naryshkin, Roman

    2007-01-01

    We consider strongly coupled gauge theory plasma with conserved global charges that allow for a dual gravitational description. We study the shear viscosity of the gauge theory plasma in the presence of chemical potentials for these charges. Using gauge theory/string theory correspondence we prove that at large 't Hooft coupling the ratio of the shear viscosity to the entropy density is universal.

  6. The shear viscosity of gauge theory plasma with chemical potentials

    Science.gov (United States)

    Benincasa, Paolo; Buchel, Alex; Naryshkin, Roman

    2007-02-01

    We consider strongly coupled gauge theory plasma with conserved global charges that allow for a dual gravitational description. We study the shear viscosity of the gauge theory plasma in the presence of chemical potentials for these charges. Using gauge theory/string theory correspondence we prove that at large 't Hooft coupling the ratio of the shear viscosity to the entropy density is universal.

  7. Quantum theory of chemical reaction rates

    Energy Technology Data Exchange (ETDEWEB)

    Miller, W.H. [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry]|[Lawrence Berkeley Lab., CA (United States). Chemical Sciences Div.

    1994-10-01

    If one wishes to describe a chemical reaction at the most detailed level possible, i.e., its state-to-state differential scattering cross section, then it is necessary to solve the Schroedinger equation to obtain the S-matrix as a function of total energy E and total angular momentum J, in terms of which the cross sections can be calculated as given by equation (1) in the paper. All other physically observable attributes of the reaction can be derived from the cross sections. Often, in fact, one is primarily interested in the least detailed quantity which characterizes the reaction, namely its thermal rate constant, which is obtained by integrating Eq. (1) over all scattering angles, summing over all product quantum states, and Boltzmann-averaging over all initial quantum states of reactants. With the proper weighting factors, all of these averages are conveniently contained in the cumulative reaction probability (CRP), which is defined by equation (2) and in terms of which the thermal rate constant is given by equation (3). Thus, having carried out a full state-to-state scattering calculation to obtain the S-matrix, one can obtain the CRP from Eq. (2), and then rate constant from Eq. (3), but this seems like ``overkill``; i.e., if one only wants the rate constant, it would clearly be desirable to have a theory that allows one to calculate it, or the CRP, more directly than via Eq. (2), yet also correctly, i.e., without inherent approximations. Such a theory is the subject of this paper.

  8. 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.

  9. 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...

  10. Loop Quantum Theory Applied to Biology and Nonlinear Whole Biology

    CERN Document Server

    Chang, Yi-Fang

    2008-01-01

    The loop quantum theory, which constitutes a very small discontinuous space, as new method is applied to biology. The model of protein folding and lungs is proposed. In the model, some known results are used, and four approximate conclusions are obtained: their structures are quantized, their space regions are finite, various singularities correspond to folding and crossed points, and different types of catastrophe exist. Further, based on the inseparability and correlativity of the biological systems, the nonlinear whole biology is proposed, and four basic hypotheses are formed. It may unify reductionism and holism, structuralism and functionalism. Finally, the medical meaning of the theory is discussed briefly.

  11. A theory of chemicals regulation and testing

    NARCIS (Netherlands)

    Gabbert, S.G.M.; Weikard, H.P.

    2010-01-01

    Risk management of chemicals requires information about their adverse effects such as toxicity and persistence, for example. Testing of chemicals allows for improving the information base for regulatory decision-making on chemicals' production and use. Testing a large number of chemicals with limite

  12. 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...

  13. CONCEPTS OF GENERAL SYSTEMS THEORY APPLIED ON GOODS

    OpenAIRE

    Bogdan Onete

    2007-01-01

    The General Systems Theory is one of the most important points of view nowadays. Now, its concepts could be applied in a various number of sciences including Consumer Sciences. The complexity of the product, the different way in which it can be seen and also the exponentially diversifying assortment requires another approach to the product, through models. This approach must take into account certain particularities which do not appear in a regular modelling

  14. 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.

  15. 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.

  16. Statistical Decision Theory Applied to Radiation Therapy Treatment Decisions

    OpenAIRE

    Schultheiss, T. E.; El-Mahdi, Anas M.

    1982-01-01

    Statistical decision theory has been applied to the treatment planning decision of radiation therapy. The decision involves the choice of parameters which determine the radiation dose distribution. To choose among dose distributions requires a decision rule which reflects the uncertainty of possible outcomes for any specific dose distribution and the various risks associated with each outcome. A relative gravity or morbidity is assigned to each possible complication of treatment. In this stud...

  17. 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.

  18. Quantum Theory of Fast Chemical Reactions

    Energy Technology Data Exchange (ETDEWEB)

    Light, John C

    2007-07-30

    The aims of the research under this grant were to develop a theoretical understanding and predictive abiility for a variety of processes occurring in the gas phase. These included bimolecular chemical exchange reactions, photodissociation, predissociation resonances, unimolecular reactions and recombination reactions. In general we assumed a knowledge, from quantum chemistry, of the interactions of the atoms and molecular fragments involved. Our focus was primarily on the accurate (quantum) dynamics of small molecular systems. This has been important for many reactions related to combustion and atmospheric chemistry involving light atom transfer reactions and, for example, resonances in dissociation and recombination reactions. The rates of such reactions, as functions of temperature, internal states, and radiation (light), are fundamental for generating models of overall combustion processes. A number of new approaches to these problems were developed inclluding the use of discrete variable representations (DVR's) for evaluating rate constants with the flux-flux correlation approach, finite range approaches to exact quantum scattering calculations, energy selected basis representations, transition state wave packet approaches and improved semiclassical approaches. These (and others) were applied to a number of reactive systems and molecular systems of interest including (many years ago) the isotopic H + H2 exchange reactions, the H2 + OH (and H + H2O) systems, Ozone resonances, van der Waals molecule reactions, etc. A total of 7 graduate students, and 5 post-doctoral Research Associates were supported, at least in part, under this grant and seven papers were published with a total of 10 external collaborators. The majority of the 36 publications under this grant were supported entirely by DOE.

  19. Systems biology: the reincarnation of systems theory applied in biology?

    Science.gov (United States)

    Wolkenhauer, O

    2001-09-01

    With the availability of quantitative data on the transcriptome and proteome level, there is an increasing interest in formal mathematical models of gene expression and regulation. International conferences, research institutes and research groups concerned with systems biology have appeared in recent years and systems theory, the study of organisation and behaviour per se, is indeed a natural conceptual framework for such a task. This is, however, not the first time that systems theory has been applied in modelling cellular processes. Notably in the 1960s systems theory and biology enjoyed considerable interest among eminent scientists, mathematicians and engineers. Why did these early attempts vanish from research agendas? Here we shall review the domain of systems theory, its application to biology and the lessons that can be learned from the work of Robert Rosen. Rosen emerged from the early developments in the 1960s as a main critic but also developed a new alternative perspective to living systems, a concept that deserves a fresh look in the post-genome era of bioinformatics.

  20. 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.

  1. The shear viscosity of gauge theory plasma with chemical potentials

    Energy Technology Data Exchange (ETDEWEB)

    Benincasa, Paolo [Department of Applied Mathematics, University of Western Ontario, London, Ontario N6A 5B7 (Canada); Buchel, Alex [Department of Applied Mathematics, University of Western Ontario, London, Ontario N6A 5B7 (Canada) and Perimeter Institute for Theoretical Physics, Waterloo, Ontario N2J 2W9 (Canada)]. E-mail: abuchel@perimeterinstitute.ca; Naryshkin, Roman [Department of Applied Mathematics, University of Western Ontario, London, Ontario N6A 5B7 (Canada); Physics Department, Taras Shevchenko Kiev National University, Prosp. Glushkova 6, Kiev 03022 (Ukraine)

    2007-02-08

    We consider strongly coupled gauge theory plasma with conserved global charges that allow for a dual gravitational description. We study the shear viscosity of the gauge theory plasma in the presence of chemical potentials for these charges. Using gauge theory/string theory correspondence we prove that at large 't Hooft coupling the ratio of the shear viscosity to the entropy density is universal.

  2. Applying strategic management theories in public sector organizations

    DEFF Research Database (Denmark)

    Hansen, Jesper Rosenberg; Ewan, Ferlie

    2016-01-01

    conditions: the degree of administrative autonomy, performance-based budgeting and market-like competition. We give empirical examples drawn from public servives in the UK and Denmark. We call for more exploration of these (and other) strategic management approaches within contemporary public services...... that possibiliteis for applying these theories vary depending on the type of public organizations involved, and are les appropriate in traditional settings but more relevant in autonomized and market-like service-delivery organizations. We further propose that their increased applicability depends on three specific...

  3. 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

  4. 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

  5. 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.

  6. 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...

  7. Theory and Experiments on Chemical Instabilities

    Science.gov (United States)

    2007-11-02

    Dynamical Systems", 12/98. Dr. Alexander Gilman , title of thesis: "Searching for Chemical Reaction Mechanisms with Genetic Algorithms, 01/99...Fulmer, Joy Baker, LuAnn McKinney, Stuart B. Goodman , Subramanian Gunasekaren, David C. Delaney, John Ross and Robert D.Poser. 361 . "Kinetic and

  8. Theory and Experiments on Chemical Instabilities.

    Science.gov (United States)

    1983-12-31

    following institutions and conferences: 1981 Jan. 8 X Reunion de Fisica Estadistica , Cocoyoc, Mexico, Resonances and Control Features Feb. 13 Michigan State...Aeronautics and Astronautics, Invited Remarks, Palo Alto, CA 1982 Feb. 25,26 Industrial Affiliates Program ": .’ Hydrodynamic and Chemical Instabilities

  9. 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.

  10. 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.

  11. 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.

  12. Educational measurement for applied researchers theory into practice

    CERN Document Server

    Wu, Margaret; Jen, Tsung-Hau

    2016-01-01

    This book is a valuable read for a diverse group of researchers and practitioners who analyze assessment data and construct test instruments. It focuses on the use of classical test theory (CTT) and item response theory (IRT), which are often required in the fields of psychology (e.g. for measuring psychological traits), health (e.g. for measuring the severity of disorders), and education (e.g. for measuring student performance), and makes these analytical tools accessible to a broader audience. Having taught assessment subjects to students from diverse backgrounds for a number of years, the three authors have a wealth of experience in presenting educational measurement topics, in-depth concepts and applications in an accessible format. As such, the book addresses the needs of readers who use CTT and IRT in their work but do not necessarily have an extensive mathematical background. The book also sheds light on common misconceptions in applying measurement models, and presents an integrated approach to differ...

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

    Science.gov (United States)

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

    2014-01-01

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

  14. 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.

  15. 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.

  16. The problem of applying information theory to efficient image transmission.

    Science.gov (United States)

    Sakrison, D. J.

    1973-01-01

    The main ideas of Shannon's (1948, 1960) theory of source encoding with a fidelity constraint, more commonly known as rate distortion theory, are summarized. The theory was specifically intended to provide a theoretical basis for efficient transmission of information such as images. What the theory has to contribute to the problem is demonstrated. Difficulties that impeded application of the theory to image transmission, and current efforts to solve these difficulties are discussed.

  17. 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.

  18. Optimizing Computer Assisted Instruction By Applying Principles of Learning Theory.

    Science.gov (United States)

    Edwards, Thomas O.

    The development of learning theory and its application to computer-assisted instruction (CAI) are described. Among the early theoretical constructs thought to be important are E. L. Thorndike's concept of learning connectisms, Neal Miller's theory of motivation, and B. F. Skinner's theory of operant conditioning. Early devices incorporating those…

  19. The genesis of the quantum theory of the chemical bond

    CERN Document Server

    Esposito, S

    2013-01-01

    An historical overview is given of the relevant steps that allowed the genesis of the quantum theory of the chemical bond, starting from the appearance of the new quantum mechanics and following later developments till approximately 1931. General ideas and some important details are discussed concerning molecular spectroscopy, as well as quantum computations for simple molecular systems performed within perturbative and variational approaches, for which the Born-Oppenheimer method provided a quantitative theory accounting for rotational, vibrational and electronic states. The novel concepts introduced by the Heitler-London theory, complemented by those underlying the method of the molecular orbitals, are critically analyzed along with some of their relevant applications. Further improvements in the understanding of the nature of the chemical bond are also considered, including the ideas of one-electron and three-electron bonds introduced by Pauling, as well as the generalizations of the Heitler-London theory ...

  20. Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology.

    Science.gov (United States)

    Polo, Victor; Andres, Juan; Berski, Slawomir; Domingo, Luis R; Silvi, Bernard

    2008-08-07

    Thom's catastrophe theory applied to the evolution of the topology of the electron localization function (ELF) gradient field constitutes a way to rationalize the reorganization of electron pairing and a powerful tool for the unambiguous determination of the molecular mechanisms of a given chemical reaction. The identification of the turning points connecting the ELF structural stability domains along the reaction pathway allows a rigorous characterization of the sequence of electron pair rearrangements taking place during a chemical transformation, such as multiple bond forming/breaking processes, ring closure processes, creation/annihilation of lone pairs, transformations of C-C multiple bonds into single ones. The reaction mechanism of some relevant organic reactions: Diels-Alder, 1,3-dipolar cycloaddition and Cope rearrangement are reviewed to illustrate the potential of the present approach.

  1. Quantum theory of chemical reactions in the presence of electromagnetic fields

    CERN Document Server

    Tscherbul, T V

    2008-01-01

    We present a theory for rigorous quantum scattering calculations of probabilities for chemical reactions of atoms with diatomic molecules in the presence of an external electric field. The approach is based on the fully uncoupled basis set representation of the total wave function in the space-fixed coordinate frame, the Fock-Delves hyperspherical coordinates and adiabatic partitioning of the total Hamiltonian of the reactive system. The adiabatic channel wave functions are expanded in basis sets of hyperangular functions corresponding to different reaction arrangements and the interactions with external fields are included in each chemical arrangement separately. We apply the theory to examine the effects of electric fields on the chemical reactions of LiF molecules with H atoms and HF molecules with Li atoms at low temperatures and show that electric fields may enhance the probability of chemical reactions and modify reactive scattering resonances by coupling the rotational states of the reactants. Our prel...

  2. Information Theory and Voting Based Consensus Clustering for Combining Multiple Clusterings of Chemical Structures.

    Science.gov (United States)

    Saeed, Faisal; Salim, Naomie; Abdo, Ammar

    2013-07-01

    Many consensus clustering methods have been applied in different areas such as pattern recognition, machine learning, information theory and bioinformatics. However, few methods have been used for chemical compounds clustering. In this paper, an information theory and voting based algorithm (Adaptive Cumulative Voting-based Aggregation Algorithm A-CVAA) was examined for combining multiple clusterings of chemical structures. The effectiveness of clusterings was evaluated based on the ability of the clustering method to separate active from inactive molecules in each cluster, and the results were compared with Ward's method. The chemical dataset MDL Drug Data Report (MDDR) and the Maximum Unbiased Validation (MUV) dataset were used. Experiments suggest that the adaptive cumulative voting-based consensus method can improve the effectiveness of combining multiple clusterings of chemical structures.

  3. Dynamical mean-field theory from a quantum chemical perspective.

    Science.gov (United States)

    Zgid, Dominika; Chan, Garnet Kin-Lic

    2011-03-07

    We investigate the dynamical mean-field theory (DMFT) from a quantum chemical perspective. Dynamical mean-field theory offers a formalism to extend quantum chemical methods for finite systems to infinite periodic problems within a local correlation approximation. In addition, quantum chemical techniques can be used to construct new ab initio Hamiltonians and impurity solvers for DMFT. Here, we explore some ways in which these things may be achieved. First, we present an informal overview of dynamical mean-field theory to connect to quantum chemical language. Next, we describe an implementation of dynamical mean-field theory where we start from an ab initio Hartree-Fock Hamiltonian that avoids double counting issues present in many applications of DMFT. We then explore the use of the configuration interaction hierarchy in DMFT as an approximate solver for the impurity problem. We also investigate some numerical issues of convergence within DMFT. Our studies are carried out in the context of the cubic hydrogen model, a simple but challenging test for correlation methods. Finally, we finish with some conclusions for future directions.

  4. 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

  5. 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)

  6. Majorana, Pauling and the quantum theory of the chemical bond

    CERN Document Server

    Esposito, S

    2013-01-01

    We discuss in detail very little known results obtained by Majorana as early as 1931, regarding the quantum theory of the chemical bond in homopolar molecules, based on the key concept of exchange interaction. After a brief historical overview of the quantum homopolar valence theory, we address the intriguing issues of the formation of the helium molecular ion, He2+, and of the accurate description of the hydrogen molecule, H2. For the first case, the group theory-inspired approach used by Majorana is contrasted with that more known followed by Pauling (and published few months after that of Majorana), while for the second case we focus on his proposal concerning the possible existence of ionic structures in homopolar compounds, just as in the hydrogen molecule. The novelty and relevance of Majorana's results in the modern research on molecular and chemical physics is emphasized as well.

  7. Automated Physico-Chemical Cell Model Development through Information Theory

    Energy Technology Data Exchange (ETDEWEB)

    Peter J. Ortoleva

    2005-11-29

    The objective of this project was to develop predictive models of the chemical responses of microbial cells to variations in their surroundings. The application of these models is optimization of environmental remediation and energy-producing biotechnical processes.The principles on which our project is based are as follows: chemical thermodynamics and kinetics; automation of calibration through information theory; integration of multiplex data (e.g. cDNA microarrays, NMR, proteomics), cell modeling, and bifurcation theory to overcome cellular complexity; and the use of multiplex data and information theory to calibrate and run an incomplete model. In this report we review four papers summarizing key findings and a web-enabled, multiple module workflow we have implemented that consists of a set of interoperable systems biology computational modules.

  8. A World Apart? Bridging the Gap between Theory and Applied Social Gerontology

    Science.gov (United States)

    Hendricks, Jon; Applebaum, Robert; Kunkel, Suzanne

    2010-01-01

    This article is based on the premise that there is inadequate attention to the link between theory and applied research in social gerontology. The article contends that applied research studies do not often or effectively employ a theoretical framework and that theory-based articles, including theory-based research, are not often focused on…

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

    Science.gov (United States)

    Khalil, Mohammed K; Elkhider, Ihsan A

    2016-06-01

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

  10. 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)

  11. Applying the Analytic Theory of Colliding Ring Galaxies

    CERN Document Server

    Struck, Curtis

    2009-01-01

    An analytic theory of the waves in colliding ring galaxies was presented some years ago, but the observations where not of sufficient quality then to make quantitative comparisons. Well-resolved observations of a few systems are now available to make such comparisons, and structure imaged in several dozen systems, derived from the recent compilation of Madore, Nelson and Petrillo and the Galaxy Zoo project, can further constrain the theory. Systems with two rings are especially useful for deriving such constraints. After examining the implications of recent observations of ring sizes and structure, I extend the analytic theory, investigate limiting cases, and present several levels of approximation. The theory is especially simple in the case of nearly flat rotation curves. I present observational comparisons for a few systems, including: Arp 10, the Cartwheel and AM2136-492. The fit is quite good over a large range of cases. For the Cartwheel there are discrepancies, but the areas of disagreement are suggest...

  12. BIFURCATION-THEORY APPLIED TO CHIRAL SYMMETRY-BREAKING

    NARCIS (Netherlands)

    ATKINSON, D

    1990-01-01

    Chiral symmetry breaking in quantum electrodynamics and quantum chromodynamics is considered as a problem in bifurcation theory. Inequalities and positivity play key roles, as they do in much of the work of Andre Martin.

  13. 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...

  14. 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.

  15. 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…

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

    DEFF Research Database (Denmark)

    Abildskov, Jens; Kontogeorgis, Georgios

    2004-01-01

    of such a product involving both solid-liquid phases and (non-equilibrium) metastable states. Thus, many of these products are colloidal systems of different types, e.g. liquid-liquid emulsions, suspensions, powders, solid and liquid dispersions, aerosols and sprays. The physical chemistry (thermodynamics......, 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...... try to describe and understand chemical products with traditional thermodynamic models, typically applicable to problems of petrochemical industries. The purpose of this article is two-fold: first to present some current and future challenges in thermodynamic modelling towards chemical product design...

  17. Applying the analytic theory of colliding ring galaxies

    Science.gov (United States)

    Struck, Curtis

    2010-04-01

    An analytic theory of the waves in colliding ring galaxies was presented some years ago, but the observations were not of sufficient quality then to make quantitative comparisons. Well-resolved observations of a few systems are now available to make such comparisons, and structure imaged in several dozen systems, derived from the recent compilation of Madore, Nelson and Petrillo and the Galaxy Zoo project, can further constrain the theory. Systems with two rings are especially useful for deriving such constraints. After examining the implications of recent observations of ring sizes and structure, I extend the analytic theory, investigate limiting cases and present several levels of approximation. The theory is especially simple in the case of nearly flat rotation curves. I present observational comparisons for a few systems, including Arp 10, the Cartwheel and AM 2136-492. The fit is quite good over a large range of cases. For the Cartwheel there are discrepancies, but the areas of disagreement are suggestive of additional factors, such as multiple collisions. A specific prediction of the theory in the case of nearly flat rotation curves is that the ratio of the outward velocities of successive rings approximately equals the ratio of ring sizes. Ring velocities are also shown to scale simply with local circular velocities in this limit.

  18. 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.

  19. Intelligent mathematics II applied mathematics and approximation theory

    CERN Document Server

    Duman, Oktay

    2016-01-01

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

  20. 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…

  1. 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…

  2. 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…

  3. Applying Kohlberg's Theory of Moral Development in Group Care Settings.

    Science.gov (United States)

    Larsen, John A.

    1981-01-01

    Argues that Kohlberg's theory of moral development and his methods of moral education have special relevance to residential treatment because they (1) provide a framework for understanding the moral decision-making process at various levels of development, and (2) encourage child care professionals of any theoretical or clinical persuasion to…

  4. 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…

  5. 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…

  6. 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.

  7. 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…

  8. Vygotskyan Theory Applied to Japanese-English Lexicography.

    Science.gov (United States)

    McCreary, Don R.

    This paper discusses and demonstrates the use of Vygotskyan psycholinguistic theory in creating lexical translations and exemplifying sentences for a bilingual dictionary. The dictionary is a Japanese-English scientific and technical reference. The use of one Vygotskyan concept, definition of situation, relies on the users' expectations, given…

  9. 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.

  10. APPLYING THE THEORY OF CONSTRAINTS TO INCREASE ECONOMIC VALUE ADDED: PART 1—THEORY

    Directory of Open Access Journals (Sweden)

    Malan Smith

    2012-01-01

    Full Text Available

    ENGLISH ABSTRACT: This article, presented in two parts, explains how to apply the Theory of Constraints (TOC in a business to increase Economic Value Added (EVA. The first part deals with the theory, while the second part deals with the implementation. The goal of a business, the measurements of the goal and the priority of the measurements are discussed. The future reality of a company which implements TOC principles is shown through cause and effect to lead to an increase in EVA. The increase in EVA is caused by an increase in return on investment and a reduction in the cost of capital. The actions the company must take to increase EVA is presented.

    AFRIKAANSE OPSOMMING: Hierdie artikel, aangebied in twee dele, verduidelik hoe om die Teorie van Beperkinge (TVB in a besigheid toe te pas om Ekonomiese Toegevoegde Waarde (ETW te vermeerder. Die eerste gedeelte verduidelik die teorie, terwyl die tweede gedeelte die toepassing hanteer. Die doel van ’n besigheid, die maatstawwe van die doel en die prioriteit van die maatstawwe word bespreek. Deur middel van oorsaak en effek word gewys dat die toekomstige werklikheid van ’n besigheid wat TVB beginsels toepas lei tot ’n toename in ETW. Die toename in ETW word veroorsaak deur ’n toename in opbrengs op belegging en ’n afname in die koste van kapitaal. Die aksies wat ’n besigheid moet neem om ETW te vermeerder, word genoem.

  11. Applying portfolio theory to the electricity sector. Energy versus power

    Energy Technology Data Exchange (ETDEWEB)

    Delarue, Erik; D' haeseleer, William; De Jonghe, Cedric; Belmans, Ronnie [Leuven University, Leuven (Belgium)

    2011-01-15

    Portfolio theory has found its way in numerous applications for optimizing the electricity generation mix of a particular region. Existing models, however, consider typically a single time period and correspondingly do not properly account for actual dispatch constraints and energy sources with a non-dispatchable, variable output. This paper presents a portfolio theory model that explicitly distinguishes between installed capacity (power), electricity generation (energy) and actual instantaneous power delivery. This way, the variability of wind power and ramp limits of conventional power plants are correctly included in the investment optimization. The model is written as a quadratically constrained programming problem and illustrated in a case study. The results show that the introduction of wind power can be motivated to lower the risk on generation cost, albeit to smaller levels than typically reported in the literature. This wind power deployment further requires the need for sufficiently rampable technologies, to deal with its fluctuating output. (author)

  12. Control theory and splines, applied to signature storage

    Science.gov (United States)

    Enqvist, Per

    1994-01-01

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

  13. Control theory applied to the design of AGC circuits

    OpenAIRE

    Bertran Albertí, Eduardo; Palacin, J M

    1991-01-01

    Applications of control theory in the design of automatic gain control (AGC) circuits are presented. A general model for AGC circuits is presented, and an equivalent linear system is proposed. Its behavior is compared with the dynamical response of two implemented AGC circuits. The results of classic and state variable correctors based on the model are presented. These results show the usefulness of this linear model in the design of the AGC dynamic response. By using a linear and t-variant s...

  14. 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.

  15. Topics in effective field theory as applied to lattice QCD

    Science.gov (United States)

    Smigielski, Brian

    This thesis focuses on understanding aspects of hadronic physics using numerical and analytic computations which comprise the research fields of Lattice QCD and Effective Field Theories. Lattice QCD is a numerical approximation to QCD that is computed within a finite spacetime volume, a finite lattice spacing, and unphysically large values of the quark mass used to limit computational run time. Because Lattice QCD calculations are implemented with these constraints, it becomes necessary to understand how these constraints influence the physics if we are to extract physical observables. This requires the use and matching of an effective field theory for mesons and baryons which are the fundamental degrees of freedom of the effective field theory Lagrangian. We consider pion and nucleon interactions in Chapter 3 when computational demands force the use of small, spacetime lattices, and extract the axial charge of the nucleon. In Chapters 4 and 5 we examine systems of up to twelve particles of single species, pions or kaons, and mixed species systems of pions and kaons. From these systems we learn about the scattering lengths and three-body forces of these particles. These multi-particle systems also allow one to understand the behavior of finite density systems on the lattice. Lastly in Chapter 6, we examine parton distributions of the pion for a nonzero change in the pion's momentum. These are known as generalized parton distributions and reveal information regarding the valence quarks within a particular hadron. Before the advent of QCD, however, these particles were also known as partons.

  16. Mesoscopic kinetic basis of macroscopic chemical thermodynamics: A mathematical theory

    Science.gov (United States)

    Ge, Hao; Qian, Hong

    2016-11-01

    Gibbs' macroscopic chemical thermodynamics is one of the most important theories in chemistry. Generalizing it to mesoscaled nonequilibrium systems is essential to biophysics. The nonequilibrium stochastic thermodynamics of chemical reaction kinetics suggested a free energy balance equation d F(meso)/d t =Ein-ep in which the free energy input rate Ein and dissipation rate ep are both non-negative, and Ein≤ep . We prove that in the macroscopic limit by merely allowing the molecular numbers to be infinite, the generalized mesoscopic free energy F(meso) converges to φss, the large deviation rate function for the stationary distributions. This generalized macroscopic free energy φss now satisfies a balance equation d φss(x ) /d t =cmf(x ) -σ (x ) , in which x represents chemical concentration. The chemical motive force cmf(x ) and entropy production rate σ (x ) are both non-negative, and cmf(x )≤σ (x ) . The balance equation is valid generally in isothermal driven systems and is different from mechanical energy conservation and the first law; it is actually an unknown form of the second law. Consequences of the emergent thermodynamic quantities and equalities are further discussed. The emergent "law" is independent of underlying kinetic details. Our theory provides an example showing how a macroscopic law emerges from a level below.

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

    Science.gov (United States)

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

    2006-01-01

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

  18. 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.

  19. We Are Family: Applying Family Systems Theory to Classrooms.

    Science.gov (United States)

    Braun, Joseph A., Jr.; Garrett, Joyce Lynn

    1988-01-01

    Describes how counselors can apply the family systems model to classrooms in helping teachers create a more open and effective climate. Discusses these strategies for implementation: basic communication and interpersonal skills, fairness conferences, classroom meetings, magic circle and circle of warmth, and role playing. (Author/ABL)

  20. 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…

  1. 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.

  2. 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...

  3. 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.

  4. Chemical reaction network approaches to Biochemical Systems Theory.

    Science.gov (United States)

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

    2015-11-01

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

  5. 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.

  6. Understanding volunteer peer health educators' motivations: applying social learning theory.

    Science.gov (United States)

    Klein, N A; Sondag, K A; Drolet, J C

    1994-11-01

    We conducted focus group interviews with students who were current peer health educators at a mid-sized university to determine what factors motivate individuals to volunteer for a peer health education program. Specifically, we asked the participants questions designed to explore their life experiences, their expectations of the peer education program, and their motivations. Constructs from social learning theory were used to categorize and contribute to our understanding of the responses. Many participants specified experiences with family members or friends, such as alcoholism or other illnesses, that had influenced their decisions. Participants' expectation of the program varied greatly and did not indicate a strong link to the decision to volunteer. The peer health educators' motivations for volunteering were altruistic, such as wanting to help others; egotistic, such as wanting job training; or related to self-efficacy beliefs, such as satisfying a personal need for health education. This study indicated that life experiences, a belief in the effectiveness of peer health education programs, and positive reinforcement to join influence the decision to volunteer. Implications for coordinating peer education programs are discussed.

  7. The modern portfolio theory applied to wind farm financing

    Energy Technology Data Exchange (ETDEWEB)

    Chaves-Schwinteck, P. [DEWI GmbH, Oldenburg (Germany)

    2011-02-15

    An alternative to the application of the principles of the Modern Portfolio Theory as a strategy to the reduction of the risks around the energy production of wind farms was presented in the last sections. The potential of geographical diversification to reduce the risks related to the availability of wind as a primary resource was demonstrated by the results of the first case study. Furthermore, the results of the second case study have shown that, once a sufficient history of technical performance data is available, a reduction of the risks linked to the technical performance of the wind turbines can be achieved in a similar way. Nevertheless, the existence of 'non-diversifiable' risks still presents a challenge for the financing of wind farms. In this sense, it is important to point out that the financing performance of a portfolio of wind farms is extremely dependent on the individual performance of the single projects. In other words, a portfolio analysis is not a miracle. A 'bad' project remains a 'bad' project even when this project is bundled with a 'good' one. For this reason, other risk management strategies, as for example, a well performed technical due diligence should be always taken into consideration. (orig.)

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

    Energy Technology Data Exchange (ETDEWEB)

    Persson, Rolf

    1966-09-15

    Formulas suitable for evaluating progressive as well as single rod substitution measurements are derived by means of one-group perturbation theory. The diffusion coefficient may depend on direction and position. By using the buckling concept one can derive expressions which are quite simple and the perturbed flux can be taken into account in a comparatively simple way. By using an unconventional definition of cells a transition region is introduced quite logically. Experiments with voids around metal rods, diam. 3.05 cm, have been analysed. The agreement between extrapolated and directly measured buckling values is excellent, the buckling difference between lattices with water-filled and voided shrouds being 0. 263 {+-} 0.015/m{sup 2} and 0.267 {+-} 0.005/m{sup 2} resp. From single-rod experiments differences between diffusion coefficients are determined to {delta}D{sub r}/D = 0.083 {+-} 0.004 and {delta}D{sub z}/D = 0.120 {+-} 0.018. With air-filled shrouds there is consequently anisotropy in the neutron diffusion and we have (D{sub z}/D{sub r}){sub air} = 1.034 {+-} 0.020.

  9. 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.

  10. Does hindered transport theory apply to desalination membranes?

    Science.gov (United States)

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

    2014-10-07

    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.

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

    Science.gov (United States)

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

    2015-03-01

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

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

    Science.gov (United States)

    Reed, Cajah S.

    2012-01-01

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

  13. The Case of Mandy: Applying Holland's Theory and Cognitive Information Processing Theory.

    Science.gov (United States)

    Reardon, Robert C.; Wright, Laura K.

    1999-01-01

    Discusses the application of Holland's theory and cognitive information processing theory to the case of a college student who was deciding about a major and a future career. The outcome of the student's case, her personal reactions, and practical implications, are discussed. (Author/GCP)

  14. 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...

  15. The theory of interpersonal relations applied to the preceptor-new graduate relationship.

    Science.gov (United States)

    Washington, Georgita T

    2013-01-01

    This article presents research results applying Peplau's Theory of Interpersonal Relations to the preceptor-new graduate relationship and describes implications for successful transition. These results will help nursing professional development educators with more appropriate preparation and assignment of preceptors.

  16. Designing the Electronic Classroom: Applying Learning Theory and Ergonomic Design Principles.

    Science.gov (United States)

    Emmons, Mark; Wilkinson, Frances C.

    2001-01-01

    Applies learning theory and ergonomic principles to the design of effective learning environments for library instruction. Discusses features of electronic classroom ergonomics, including the ergonomics of physical space, environmental factors, and workstations; and includes classroom layouts. (Author/LRW)

  17. 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.

  18. 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.

    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...... 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...

  19. 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.

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

    Science.gov (United States)

    Sánchez, William

    2007-01-01

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

  1. 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.

  2. Idiopathic environmental intolerance: Part 1: A causation analysis applying Bradford Hill's criteria to the toxicogenic theory.

    Science.gov (United States)

    Staudenmayer, Herman; Binkley, Karen E; Leznoff, Arthur; Phillips, Scott

    2003-01-01

    Idiopathic environmental intolerance (IEI) is a descriptor for a phenomenon that has many names including environmental illness, multiple chemical sensitivity and chemical intolerance. Toxicogenic and psychogenic theories have been proposed to explain IEI. This paper presents a causality analysis of the toxicogenic theory using Bradford Hill's nine criteria (strength, consistency, specificity, temporality, biological gradient, biological plausibility, coherence, experimental intervention and analogy) and an additional criteria (reversibility) and reviews critically the scientific literature on the topic. The results of this analysis indicate that the toxicogenic theory fails all of these criteria. There is no convincing evidence to support the fundamental postulate that IEI has a toxic aetiology; the hypothesised biological processes and mechanisms are implausible.

  3. 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.

  4. Critical quasiparticle theory applied to heavy fermion metals near an antiferromagnetic quantum phase transition.

    Science.gov (United States)

    Abrahams, Elihu; Wölfle, Peter

    2012-02-28

    We use the recently developed critical quasiparticle theory to derive the scaling behavior associated with a quantum critical point in a correlated metal. This is applied to the magnetic-field induced quantum critical point observed in YbRh(2)Si(2), for which we also derive the critical behavior of the specific heat, resistivity, thermopower, magnetization and susceptibility, the Grüneisen coefficient, and the thermal expansion coefficient. The theory accounts very well for the available experimental results.

  5. 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

    2012-06-01

    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 project that explored male sexual health illustrates how using masculinity theory provided greater insight into gendered data. Finally, we discuss the following five topics to illustrate how researchers might use theories of masculinity: (a) fathering, (b) male physical expression, (c) sexual expression, (d) men's health, and (e) underweight and obesity. Theories of masculinity offer an additional framework to analyze and conceptualize gendered data; we challenge researchers to engage with this body of work.

  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. Applying trait-based models to achieve functional targets for theory-driven ecological restoration.

    Science.gov (United States)

    Laughlin, Daniel C

    2014-07-01

    Manipulating community assemblages to achieve functional targets is a key component of restoring degraded ecosystems. The response-and-effect trait framework provides a conceptual foundation for translating restoration goals into functional trait targets, but a quantitative framework has been lacking for translating trait targets into assemblages of species that practitioners can actually manipulate. This study describes new trait-based models that can be used to generate ranges of species abundances to test theories about which traits, which trait values and which species assemblages are most effective for achieving functional outcomes. These models are generalisable, flexible tools that can be widely applied across many terrestrial ecosystems. Examples illustrate how the framework generates assemblages of indigenous species to (1) achieve desired community responses by applying the theories of environmental filtering, limiting similarity and competitive hierarchies, or (2) achieve desired effects on ecosystem functions by applying the theories of mass ratios and niche complementarity. Experimental applications of this framework will advance our understanding of how to set functional trait targets to achieve the desired restoration goals. A trait-based framework provides restoration ecology with a robust scaffold on which to apply fundamental ecological theory to maintain resilient and functioning ecosystems in a rapidly changing world.

  9. The Multi/Plural Turn, Postcolonial Theory, and Neoliberal Multiculturalism: Complicities and Implications for Applied Linguistics

    Science.gov (United States)

    Kubota, Ryuko

    2016-01-01

    In applied linguistics and language education, an increased focus has been placed on plurality and hybridity to challenge monolingualism, the native speaker norm, and the modernist view of language and language use as unitary and bounded. The multi/plural turn parallels postcolonial theory in that they both support hybridity and fluidity while…

  10. Open Problems in Applying Random-Matrix Theory to Nuclear Reactions

    CERN Document Server

    Weidenmueller, H A

    2014-01-01

    Problems in applying random-matrix theory (RMT) to nuclear reactions arise in two domains. To justify the approach, statistical properties of isolated resonances observed experimentally must agree with RMT predictions. That agreement is less striking than would be desirable. In the implementation of the approach, the range of theoretically predicted observables is too narrow.

  11. Open problems in applying random-matrix theory to nuclear reactions

    Science.gov (United States)

    Weidenmüller, H. A.

    2014-09-01

    Problems in applying random-matrix theory (RMT) to nuclear reactions arise in two domains. To justify the approach, statistical properties of isolated resonances observed experimentally must agree with RMT predictions. That agreement is less striking than would be desirable. In the implementation of the approach, the range of theoretically predicted observables is too narrow.

  12. 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…

  13. 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…

  14. 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.

  15. Effectiveness of an applied microbiology course specifically designed for chemical engineering majors.

    Science.gov (United States)

    Hecht, Gregory B; Mosto, Patricia; Slater, C Stewart

    2003-05-01

    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.

  16. 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.

  17. 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.

  18. 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.

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

    Science.gov (United States)

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

    2016-03-02

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

  20. 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 ...

  1. [A nurse's experience applying Rotter's locus of control theory in a myocardial infarction patient].

    Science.gov (United States)

    Shi, Meng-Ling; Ke, Ya-Ting

    2009-04-01

    This case report shares the experience of one nurse in applying Rotter's locus of control theory in her care of a myocardial infarction patient. Period of care ran from November 23 to December 1, 2007. The author collected subjective and objective data through observations and interviews with the patient in the ward. Data was analyzed to identify key healthcare problems. These included the inadequate information of the patient on his condition, which negatively influenced health behavior; inadequate health information available; and the flare-up of disease symptoms. Internal locus of control, as presented in Rotter's locus of control theory, was applied to the above nursing problems in order to deliver individualized nursing care to the patient based on mutual trust. Such enhanced patient disease cognition, facilitated his obtaining health information, helped him adjust to disease symptom episodes, and promoted his adjustment to the disease and adoption of more healthy behavior.

  2. 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.

  3. 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.

  4. 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.

  5. 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)

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

    CERN Document Server

    Arai, Masato; Sasaki, Shin

    2013-01-01

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

  7. 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.)

  8. 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.

  9. 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.

  10. Chemical reactivity parameters (HSAB) applied to magma evolution and ore formation

    Science.gov (United States)

    Vigneresse, Jean-Louis

    2012-11-01

    Magmas are commonly described through the usual content of 10 major oxides. This requires a complex dimensional plot. Concepts of hard-soft acid-base (HSAB) interactions allow estimating chemical reactivity of elements, such as electronegativity, i.e. the chemical potential changed of sign, hardness and electrophilicity. For complex system, those values result from equalization methods, i.e. the equalization of the respective chemical potentials, or from ab-initio computations through density functional theory (DFT). They help to characterize silicate magmas by a single value describing their reactivity. Principles of minimum electrophilicity (mEP), maximum hardness (MHP) and minimum polarizability (mPP) indicate trends towards regions of higher stability. Those parameters are plotted within a fitness landscape diagram, highlighting toward which principle reactions trend. Major oxides, main minerals and magmas determine the respective fields in which evolve natural rocks. Three poles are identified, represented by silica and alkalis, whereas oxidation forms the third trend. Mantle-derived rocks show a large variation in electrophilicity compared to hardness. They present all characters of a closed chemical system, being simply described by the free Gibbs energy. Conversely, rocks contaminated within the continental crust show a large variation in hardness between a silica pole and an alkaline, defining two separate trends. The trends show the character of an open chemical system, requiring a Grand Potential description (i.e. taking into account the difference in chemical potential). The terms open and closed systems refer to thermodynamical description, implying contamination for the crust and recycling for the mantle. The specific role of alkalis contrasts with other cations, pointing to their behavior in modifying silicate polymer structures. A second application deals with the reactivity of the melt and its fluid phase. It leads to a better understanding on the

  11. 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

  12. 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.

  13. An Appraisal of Social Network Theory and Analysis as Applied to Public Health: Challenges and Opportunities.

    Science.gov (United States)

    Valente, Thomas W; Pitts, Stephanie R

    2017-03-20

    The use of social network theory and analysis methods as applied to public health has expanded greatly in the past decade, yielding a significant academic literature that spans almost every conceivable health issue. This review identifies several important theoretical challenges that confront the field but also provides opportunities for new research. These challenges include (a) measuring network influences, (b) identifying appropriate influence mechanisms, (c) the impact of social media and computerized communications, (d) the role of networks in evaluating public health interventions, and (e) ethics. Next steps for the field are outlined and the need for funding is emphasized. Recently developed network analysis techniques, technological innovations in communication, and changes in theoretical perspectives to include a focus on social and environmental behavioral influences have created opportunities for new theory and ever broader application of social networks to public health topics.

  14. 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

  15. 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.

  16. 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)

  17. Applying social learning theory to childhood and adolescent firesetting: can it lead to serial murder?

    Science.gov (United States)

    Singer, Stephen D; Hensley, Christopher

    2004-08-01

    Despite the fact that serial murder has existed for centuries, it has been given little academic attention in the social science literature. Existing studies have primarily examined the motivational factors involved in the commission of serial murder. However, research examining the childhood and adolescent backgrounds of serial murderers is scant. Based on three case studies of serial murderers, this study contributes to the existing literature by exploring the possible link between childhood and/or adolescent fire setting and adult serial murder by applying social learning theory.

  18. Applied Physics of Carbon Nanotubes Fundamentals of Theory, Optics and Transport Devices

    CERN Document Server

    Rotkin, Slava V

    2005-01-01

    The book describes the state-of-the-art in fundamental, applied and device physics of nanotubes, including fabrication, manipulation and characterization for device applications; optics of nanotubes; transport and electromechanical devices and fundamentals of theory for applications. This information is critical to the field of nanoscience since nanotubes have the potential to become a very significant electronic material for decades to come. The book will benefit all all readers interested in the application of nanotubes, either in their theoretical foundations or in newly developed characterization tools that may enable practical device fabrication.

  19. A geometric discretisation scheme applied to the Abelian Chern-Simons theory

    CERN Document Server

    Sen, S; Sexton, J C; Adams, D H; Sen, Samik; Sen, Siddhartha; Sexton, James C.; Adams, David H

    2000-01-01

    We give a detailed general description of a recent geometrical discretisation scheme and illustrate, by explicit numerical calculation, the scheme's ability to capture topological features. The scheme is applied to the Abelian Chern-Simons theory and leads, after a necessary field doubling, to an expression for the discrete partition function in terms of untwisted Reidemeister torsion and of various triangulation dependent factors. The discrete partition function is evaluated computationally for various triangulations of $S^3$ and of lens spaces. The results confirm that the discretisation scheme is triangulation independent and coincides with the continuum partition function

  20. Fermi liquid theory applied to a film on an oscillating substrate

    Science.gov (United States)

    Kuorelahti, J. A.; Tuorila, J. A.; Thuneberg, E. V.

    2016-11-01

    We consider a film of a normal-state Fermi liquid on a planar substrate. Landau's Fermi liquid theory is applied to calculate the linear response of the film to transverse oscillation of the substrate. The response consists of a collective transverse zero-sound mode, as well as incoherent quasiparticle excitations of the degenerate fermions. We calculate numerically the acoustic impedance of the film under a wide range of conditions relevant to normal-state 3He at millikelvin temperatures. Some cases of known experiments are studied but most of the parameter range has not yet been tested experimentally.

  1. Set Theory Applied to the Mathematical Characterization of HLA Class II Binding Peptides

    Directory of Open Access Journals (Sweden)

    Javier Rodríguez Velásquez, MD, esp.1

    2008-04-01

    Full Text Available Antigen presentation contains the molecularbasis for antigenic identification and immuneresponses. The set theory and experimental datawere used in order to develop an union core regionmathematic characterization through the definitionof 8 laws associated to HLA class II binding.The laws were applied to 4 promiscuous peptides,25 natural peptides sequences of core region: 13binding peptides and 12 no binding peptides; and19 synthetic peptides looking to differentiate peptides.Only one peptide was not rightly characterized.This methodology may be used to choose keypeptides in the development of vaccine.

  2. Economic model predictive control theory, formulations and chemical process applications

    CERN Document Server

    Ellis, Matthew; Christofides, Panagiotis D

    2017-01-01

    This book presents general methods for the design of economic model predictive control (EMPC) systems for broad classes of nonlinear systems that address key theoretical and practical considerations including recursive feasibility, closed-loop stability, closed-loop performance, and computational efficiency. Specifically, the book proposes: Lyapunov-based EMPC methods for nonlinear systems; two-tier EMPC architectures that are highly computationally efficient; and EMPC schemes handling explicitly uncertainty, time-varying cost functions, time-delays and multiple-time-scale dynamics. The proposed methods employ a variety of tools ranging from nonlinear systems analysis, through Lyapunov-based control techniques to nonlinear dynamic optimization. The applicability and performance of the proposed methods are demonstrated through a number of chemical process examples. The book presents state-of-the-art methods for the design of economic model predictive control systems for chemical processes. In addition to being...

  3. 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

  4. Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications.

    Science.gov (United States)

    Suleimanov, Yury V; Aoiz, F Javier; Guo, Hua

    2016-11-03

    This Feature Article presents an overview of the current status of ring polymer molecular dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to quantum transition-state theory. We then focus on its practical applications to prototypical chemical reactions in the gas phase, which demonstrate how accurate and reliable RPMD is for calculating thermal chemical reaction rate coefficients 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 rate coefficients. We also hope it will motivate further applications of RPMD to various chemical reactions.

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

    CERN Document Server

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

    2013-01-01

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

  6. 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

  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. APPLYING THE APOS THEORY TO IMPROVE STUDENTS ABILITY TO PROVE IN ELEMENTARY ABSTRACT ALGEBRA

    Directory of Open Access Journals (Sweden)

    I Made Arnawa

    2007-04-01

    Full Text Available This study is a quasi-experimental nonrandomized pretest-posttest control group design. The experiment group is treated by APOS theory instruction (APOS,that implements four characteristics of APOS theory, (1 mathematical knowledge was constructed through mental construction: actions, processes, objects, and organizing these in schemas, (2 using computer, (3 using cooperative learning groups, and (4 using ACE teaching cycle (activities, class discussion, and exercise. The control group is treated by conventional/traditional mathematics instruction (TRAD. The main purpose of this study is to analyze about achievement in proof. 180 students from two different universities (two classes at the Department of Mathematics UNAND and two classes atthe Department of Mathematics Education UNP PADANG were engaged as the research subjects. Based on the result of data analysis, the main result of this study is that the proof ability of students' in the APOS group is significantly better than student in TRAD group, so it is strongly suggested to apply APOS theory in Abstract Algebra course.

  10. Alert-QSAR. Implications for Electrophilic Theory of Chemical Carcinogenesis

    Directory of Open Access Journals (Sweden)

    Vasile Ostafe

    2011-08-01

    Full Text Available Given the modeling and predictive abilities of quantitative structure activity relationships (QSARs for genotoxic carcinogens or mutagens that directly affect DNA, the present research investigates structural alert (SA intermediate-predicted correlations ASA of electrophilic molecular structures with observed carcinogenic potencies in rats (observed activity, A = Log[1/TD50], i.e., ASA=f(X1SA,X2SA,.... The present method includes calculation of the recently developed residual correlation of the structural alert models, i.e., ARASA=f(A-ASA,X1SA,X2SA,... . We propose a specific electrophilic ligand-receptor mechanism that combines electronegativity with chemical hardness-associated frontier principles, equality of ligand-reagent electronegativities and ligand maximum chemical hardness for highly diverse toxic molecules against specific receptors in rats. The observed carcinogenic activity is influenced by the induced SA-mutagenic intermediate effect, alongside Hansch indices such as hydrophobicity (LogP, polarizability (POL and total energy (Etot, which account for molecular membrane diffusion, ionic deformation, and stericity, respectively. A possible QSAR mechanistic interpretation of mutagenicity as the first step in genotoxic carcinogenesis development is discussed using the structural alert chemoinformation and in full accordance with the Organization for Economic Co-operation and Development QSAR guidance principles.

  11. Alert-QSAR. Implications for Electrophilic Theory of Chemical Carcinogenesis

    Science.gov (United States)

    Putz, Mihai V.; Ionaşcu, Cosmin; Putz, Ana-Maria; Ostafe, Vasile

    2011-01-01

    Given the modeling and predictive abilities of quantitative structure activity relationships (QSARs) for genotoxic carcinogens or mutagens that directly affect DNA, the present research investigates structural alert (SA) intermediate-predicted correlations ASA of electrophilic molecular structures with observed carcinogenic potencies in rats (observed activity, A = Log[1/TD50], i.e., ASA=f(X1SA,X2SA,…)). The present method includes calculation of the recently developed residual correlation of the structural alert models, i.e., ARASA=f(A−ASA,X1SA,X2SA,…). We propose a specific electrophilic ligand-receptor mechanism that combines electronegativity with chemical hardness-associated frontier principles, equality of ligand-reagent electronegativities and ligand maximum chemical hardness for highly diverse toxic molecules against specific receptors in rats. The observed carcinogenic activity is influenced by the induced SA-mutagenic intermediate effect, alongside Hansch indices such as hydrophobicity (LogP), polarizability (POL) and total energy (Etot), which account for molecular membrane diffusion, ionic deformation, and stericity, respectively. A possible QSAR mechanistic interpretation of mutagenicity as the first step in genotoxic carcinogenesis development is discussed using the structural alert chemoinformation and in full accordance with the Organization for Economic Co-operation and Development QSAR guidance principles. PMID:21954348

  12. 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

    2016-05-03

    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.

  13. A review on molecular topology: applying graph theory to drug discovery and design

    Science.gov (United States)

    Amigó, José María; Gálvez, Jorge; Villar, Vincent M.

    2009-07-01

    Molecular topology is an application of graph theory and statistics in fields like chemistry, biology, and pharmacology, in which the molecular structure matters. Its scope is the topological characterization of molecules by means of numerical invariants, called topological indices, which are the main ingredients of the molecular topological models. These are statistical models that are instrumental in the discovery of new applications of naturally occurring molecules, as well as in the design of synthetic molecules with specific chemical, biological, or pharmacological properties. In this review, we focus on pharmacology, which is a novel field of application of molecular topology. Besides summarizing some recent developments, we also seek to bring closer this interesting biomedical application of mathematics to an interdisciplinary readership.

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

    Energy Technology Data Exchange (ETDEWEB)

    Yao, Chih-Kai [Department of Materials Science and Engineering, National Cheng Kung University, No. 1, University Road, Tainan 70101, Taiwan (China); Liao, Jiunn-Der, E-mail: jdliao@mail.ncku.edu.tw [Department of Materials Science and Engineering, National Cheng Kung University, No. 1, University Road, Tainan 70101, Taiwan (China); Center of Micro/Nano Science and Technology, National Cheng Kung University, No. 1, University Road, Tainan 70101, Taiwan (China); Chung, Chia-Wei; Sung, Wei-I. [Department of Materials Science and Engineering, National Cheng Kung University, No. 1, University Road, Tainan 70101, Taiwan (China); Chang, Nai-Jen [Institute of Biomedical Engineering, National Cheng Kung University, No. 1, University Road, Tainan 70101, Taiwan (China)

    2012-12-01

    Highlights: Black-Right-Pointing-Pointer Polymeric scaffolds, made from chitosan-based films fixed by chemical (citrate) or natural method (genipin), were developed. Black-Right-Pointing-Pointer Nano-indentation with a constant harmonic frequency was applied on porous scaffolds to explore their surface mechanics. Black-Right-Pointing-Pointer The relationship between surface mechanical property and cell-surface interactions of scaffold materials was demonstrated. Black-Right-Pointing-Pointer 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 Almost-Equal-To 2.325 GPa, which is significantly higher than that of an uncross-linked one ( Almost-Equal-To 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. Applied string theory, hot and cold. A holographic view on quark-gluon plasma and superfluids

    Energy Technology Data Exchange (ETDEWEB)

    Samberg, Andreas Wilhelm

    2015-12-21

    This thesis deals with applications of gauge/gravity duality to strong-coupling phenomena in the quark-gluon plasma and far-from-equilibrium superfluids. In a first part we search for model-independent (universal) behavior in various non-Abelian gauge-theory plasmas at finite temperature and chemical potential. We employ the holographic duals of strongly coupled N=4 supersymmetric Yang-Mills theory and three one-parameter families of non-conformal deformations thereof, two of which solve the equations of motion of a five-dimensional Einstein-Maxwell-scalar action. We study the free energy and associated thermodynamic quantities of heavy quarks and bound quark-anti-quark (Q anti Q) pairs as well as the Q anti Q binding energy and the running coupling. We find qualitative agreement with available lattice QCD data. Moreover, we show that several observables exhibit universal behavior for all values of the chemical potential. In a second part we investigate the real-time dynamics of a bosonic superfluid in two spatial dimensions after initial quenches that take the system to far-from-equilibrium states characterized by many topological vortex defects in association with quantum turbulence. To this end we numerically solve the full equations of motion of the holographically dual Abelian Higgs model on four-dimensional anti-de Sitter space. We observe a universal non-equilibrium late-time regime characterized by power-law behavior in a two-point correlation function and in characteristic length scales, which we interpret as a non-thermal fixed point.

  16. 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

  17. 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)

  18. 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.

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

    CERN Document Server

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

    2001-01-01

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

  20. 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.

  1. 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

  2. Statistical Significance of the Maximum Hardness Principle Applied to Some Selected Chemical Reactions

    Directory of Open Access Journals (Sweden)

    Ranajit Saha

    2016-11-01

    Full Text Available The validity of the maximum hardness principle (MHP is tested in the cases of 50 chemical reactions, most of which are organic in nature and exhibit anomeric effect. To explore the effect of the level of theory on the validity of MHP in an exothermic reaction, B3LYP/6-311++G(2df,3pd and LC-BLYP/6-311++G(2df,3pd (def2-QZVP for iodine and mercury levels are employed. Different approximations like the geometric mean of hardness and combined hardness are considered in case there are multiple reactants and/or products. It is observed that, based on the geometric mean of hardness, while 82% of the studied reactions obey the MHP at the B3LYP level, 84% of the reactions follow this rule at the LC-BLYP level. Most of the reactions possess the hardest species on the product side. A 50% null hypothesis is rejected at a 1% level of significance.

  3. Statistical Significance of the Maximum Hardness Principle Applied to Some Selected Chemical Reactions.

    Science.gov (United States)

    Saha, Ranajit; Pan, Sudip; Chattaraj, Pratim K

    2016-11-05

    The validity of the maximum hardness principle (MHP) is tested in the cases of 50 chemical reactions, most of which are organic in nature and exhibit anomeric effect. To explore the effect of the level of theory on the validity of MHP in an exothermic reaction, B3LYP/6-311++G(2df,3pd) and LC-BLYP/6-311++G(2df,3pd) (def2-QZVP for iodine and mercury) levels are employed. Different approximations like the geometric mean of hardness and combined hardness are considered in case there are multiple reactants and/or products. It is observed that, based on the geometric mean of hardness, while 82% of the studied reactions obey the MHP at the B3LYP level, 84% of the reactions follow this rule at the LC-BLYP level. Most of the reactions possess the hardest species on the product side. A 50% null hypothesis is rejected at a 1% level of significance.

  4. Stochastic Analysis and Applied Probability(3.3.1): Topics in the Theory and Applications of Stochastic Analysis

    Science.gov (United States)

    2015-08-13

    Stochastic Analysis and Applied Probability(3.3.1): Topics in the Theory and Applications of Stochastic Analysis . The views, opinions and/or findings...of Papers published in non peer-reviewed journals: Final Report: Stochastic Analysis and Applied Probability(3.3.1): Topics in the Theory and...Applications of Stochastic Analysis . Report Title Research partially supported by this grant culminated in the submission of twenty eight new research papers

  5. High pressure electrides: a predictive chemical and physical theory.

    Science.gov (United States)

    Miao, Mao-Sheng; Hoffmann, Roald

    2014-04-15

    Electrides, in which electrons occupy interstitial regions in the crystal and behave as anions, appear as new phases for many elements (and compounds) under high pressure. We propose a unified theory of high pressure electrides (HPEs) by treating electrons in the interstitial sites as filling the quantized orbitals of the interstitial space enclosed by the surrounding atom cores, generating what we call an interstitial quasi-atom, ISQ. With increasing pressure, the energies of the valence orbitals of atoms increase more significantly than the ISQ levels, due to repulsion, exclusion by the atom cores, effectively giving the valence electrons less room in which to move. At a high enough pressure, which depends on the element and its orbitals, the frontier atomic electron may become higher in energy than the ISQ, resulting in electron transfer to the interstitial space and the formation of an HPE. By using a He lattice model to compress (with minimal orbital interaction at moderate pressures between the surrounding He and the contained atoms or molecules) atoms and an interstitial space, we are able to semiquantitatively explain and predict the propensity of various elements to form HPEs. The slopes in energy of various orbitals with pressure (s > p > d) are essential for identifying trends across the entire Periodic Table. We predict that the elements forming HPEs under 500 GPa will be Li, Na (both already known to do so), Al, and, near the high end of this pressure range, Mg, Si, Tl, In, and Pb. Ferromagnetic electrides for the heavier alkali metals, suggested by Pickard and Needs, potentially compete with transformation to d-group metals.

  6. 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.

  7. 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.

  8. Conservation of Shannon's redundancy for proteins. [information theory applied to amino acid sequences

    Science.gov (United States)

    Gatlin, L. L.

    1974-01-01

    Concepts of information theory are applied to examine various proteins in terms of their redundancy in natural originators such as animals and plants. The Monte Carlo method is used to derive information parameters for random protein sequences. Real protein sequence parameters are compared with the standard parameters of protein sequences having a specific length. The tendency of a chain to contain some amino acids more frequently than others and the tendency of a chain to contain certain amino acid pairs more frequently than other pairs are used as randomness measures of individual protein sequences. Non-periodic proteins are generally found to have random Shannon redundancies except in cases of constraints due to short chain length and genetic codes. Redundant characteristics of highly periodic proteins are discussed. A degree of periodicity parameter is derived.

  9. 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.

  10. Sender–receiver systems and applying information theory for quantitative synthetic biology

    Science.gov (United States)

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

    2015-01-01

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

  11. 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.

  12. A generalized number theory problem applied to ideal liquids and to terminological lexis

    Science.gov (United States)

    Maslov, V. P.; Maslova, T. V.

    2017-01-01

    We consider the notion of number of degrees of freedom in number theory and thermodynamics. This notion is applied to notions of terminology such as terms, slogans, themes, rules, and regulations. Prohibitions are interpreted as restrictions on the number of degrees of freedom. We present a theorem on the small number of degrees of freedom as a consequence of the generalized partitio numerorum problem. We analyze the relationship between thermodynamically ideal liquids with the lexical background that a term acquires in the process of communication. Examples showing how this background may be enhanced are considered. We discuss the question of the coagulation of drops in connection with the forecast of analogs of the gas-ideal liquid phase transition in social-political processes.

  13. Physical therapy with newborns and infants: applying concepts of phenomenology and synactive theory to guide interventions.

    Science.gov (United States)

    Blanchard, Yvette; Øberg, Gunn Kristin

    2015-01-01

    Physical therapy involving newborns and young infants is a specialized area of practice reserved for therapists who have advanced training and the competence to help newborns, young infants and their families meet their goals. Beginning at birth, infants apply a significant amount of effort to actively participate in and shape their world. Infants make their intentions and requests for support known through their behaviors during social and physical therapy encounters. The therapeutic encounter viewed from the infant's perspective has received limited attention in the physical therapy literature. The purpose of this article is to discuss concepts related to phenomenology and synactive theory that are relevant to physical therapy with newborns and young infants during the first few months of life after birth.

  14. Language, discourse and the chronotope: applying literary theory to the narratives in health care.

    Science.gov (United States)

    Harden, J

    2000-03-01

    Language, discourse and the chronotope: applying literary theory to the narratives in health care One of the most significant developments in nursing has been the recognition of the power of the narrative approach. Narrative knowing has evolved from both the patient and the nurse experience. In the case of the individual, it can be told through case history (clinical) and life story (theory-building). The life story of the individual as a patient represents him or her to the nurse and is in turn responded to through appropriate care. Alternatively, the life story of the individual as research participant represents him or her to the researcher and is in turn responded to through appropriate interpretation. The value of the narrative is that the 'otherness' of the teller/writer can be regarded by the listener/reader. There resides a major tension, however, whether in theory building or the practice setting: meaning What this paper argues, is that the emphasis placed on the subject to provide an authentic story of their life is misguided, whether in the care setting or in interpretive research. My contention is that we need to develop a less naive understanding of the complexities of the language with which the individual speaks. This can be achieved by adopting post-structural analyses of the spoken or written word, from both the originator's and recipient's experiences. By reconceptualizing such narratives as 'autobiographies' it is possible to borrow from the field of literary criticism a tool known as chronotopic analysis to perform this task.

  15. 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.

  16. 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.

  17. 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.

  18. Applying Grounded Theory to Investigating Change Management in the Nonprofit Sector

    Directory of Open Access Journals (Sweden)

    David Rosenbaum

    2016-11-01

    Full Text Available Grounded theory is well supported as a qualitative research method that historically responded to the epistemological challenges of defining knowledge and determining how it has been acquired. While its historical and unique methodological underpinnings remain consistent, its ongoing application and methods of execution continue to expand its use. The consideration of using grounded theory by researchers embodies the need to explore the methodology and thereafter seek to develop the method that reflects the researcher’s skills, the research setting, and the research aims. This article sets out a particular method of applying it to the study of change management using a rich single case study in the nonprofit sector. Key findings are that nonprofit specific change management models may need to incorporate a focus on formal reflection for change agents and change recipients, development of trust and confidence in the organization prior to the actual change, focusing on the individual experience of change, and recognizing the sequencing of events from a planning perspective.

  19. 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.

  20. 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...

  1. Geometry of time-spaces non-commutative algebraic geometry, applied to quantum theory

    CERN Document Server

    Landau, Olav Arnfinn

    2011-01-01

    This is a monograph about non-commutative algebraic geometry, and its application to physics. The main mathematical inputs are the non-commutative deformation theory, moduli theory of representations of associative algebras, a new non-commutative theory o

  2. 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.

  3. Review. Advantages and disadvantages of control theories applied in greenhouse climate control systems

    Energy Technology Data Exchange (ETDEWEB)

    Duarte-Galvan, C.; Torres-Pacheco, I.; Guevara-Gonzalez, R. G.; Romero-Troncoso, R. J.; Contreras-Medina, L. M.; Rios-Alcaraz, M. A.; Millan-Almaraz, J. R.

    2012-07-01

    Today agriculture is changing in response to the requirements of modern society, where ensuring food supply through practices such as water conservation, reduction of agrochemicals and the required planted surface, which guarantees high quality crops are in demand. Greenhouses have proven to be a reliable solution to achieve these goals; however, a greenhouse as a means for protected agriculture has the potential to lead to serious problems. The most of these are related to the inside greenhouse climate conditions where controlling the temperature and relative humidity (RH) are the main objectives of engineering. Achieving appropriate climate conditions to ensure high yield and quality crops reducing energy consumption have been the objective of investigations for some time. Different schemes in control theories have been applied in this field to solve the aforementioned problems. Therefore, the objective of this paper is to present a review of different control techniques applied in protected agriculture to manage greenhouse climate conditions, presenting advantages and disadvantages of developed control platforms in order to suggest a design methodology according to results obtained from different investigations. (Author) 64 refs.

  4. 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.

  5. 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.

  6. 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.

  7. 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…

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

    Directory of Open Access Journals (Sweden)

    K. Witte

    2006-10-01

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

  9. 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.

  10. 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…

  11. Reality theory: A means to control the public`s fear of chemical weapons use. Research report

    Energy Technology Data Exchange (ETDEWEB)

    Pate, B.E.

    1997-04-01

    On 20 March 1995 terrorists released the chemical nerve agent sarin into the Tokyo subway system, killing 10 commuters and changing the public`s attitude about the most basic aspect of their lives: the air they breathe and the daily ritual of their commute to work. This is the new threat the United States must face: terrorism and its attack on the will of the people forcing governments to yield to the terrorists` position. Yet there is a different public response in warfare compared with a peacetime terrorist attack. This paper examines the psychological response of people in wartime and applies this description to chemical weapons use in war and in peace. The public`s response can be predicted if one uses reality theory, a concept leaders can use to mitigate responses that would prevent the execution of national strategy.

  12. A kinetic-theory approach for computing chemical-reaction rates in upper-atmosphere hypersonic flows.

    Science.gov (United States)

    Gallis, Michael A; Bond, Ryan B; Torczynski, John R

    2009-09-28

    Recently proposed molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties (i.e., no macroscopic reaction-rate information) are investigated for chemical reactions occurring in upper-atmosphere hypersonic flows. The new models are in good agreement with the measured Arrhenius rates for near-equilibrium conditions and with both measured rates and other theoretical models for far-from-equilibrium conditions. Additionally, the new models are applied to representative combustion and ionization reactions and are in good agreement with available measurements and theoretical models. Thus, molecular-level chemistry modeling provides an accurate method for predicting equilibrium and nonequilibrium chemical-reaction rates in gases.

  13. Applying Organization Theory to Understanding the Adoption and Implementation of Accountable Care Organizations: Commentary.

    Science.gov (United States)

    Shortell, Stephen M

    2016-12-01

    This commentary highights the key arguments and contributions of institutional thoery, transaction cost economics (TCE) theory, high reliability theory, and organizational learning theory to understanding the development and evolution of Accountable Care Organizations (ACOs). Institutional theory and TCE theory primarily emphasize the external influences shaping ACOs while high reliability theory and organizational learning theory underscore the internal fctors influencing ACO perfromance. A framework based on Implementation Science is proposed to conside the multiple perspectives on ACOs and, in particular, their abiity to innovate to achieve desired cost, quality, and population health goals.

  14. 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.

  15. 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.

  16. 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

  17. Foundational Elements of Applied Simulation Theory: Development and Implementation of a Longitudinal Simulation Educator Curriculum.

    Science.gov (United States)

    Chiu, Michelle; Posner, Glenn; Humphrey-Murto, Susan

    2017-01-27

    Simulation-based education has gained popularity, yet many faculty members feel inadequately prepared to teach using this technique. Fellowship training in medical education exists, but there is little information regarding simulation or formal educational programs therein. In our institution, simulation fellowships were offered by individual clinical departments. We recognized the need for a formal curriculum in educational theory. Kern's approach to curriculum development was used to develop, implement, and evaluate the Foundational Elements of Applied Simulation Theory (FEAST) curriculum. Needs assessments resulted in a 26-topic curriculum; each biweekly session built upon the previous. Components essential to success included setting goals and objectives for each interactive session and having dedicated faculty, collaborative leadership and administrative support for the curriculum. Evaluation data was collated and analyzed annually via anonymous feedback surveys, focus groups, and retrospective pre-post self-assessment questionnaires. Data collected from 32 fellows over five years of implementation showed that the curriculum improved knowledge, challenged thinking, and was excellent preparation for a career in simulation-based medical education. Themes arising from focus groups demonstrated that participants valued faculty expertise and the structure, practicality, and content of the curriculum. We present a longitudinal simulation educator curriculum that adheres to a well-described framework of curriculum development. Program evaluation shows that FEAST has increased participant knowledge in key areas relevant to simulation-based education and that the curriculum has been successful in meeting the needs of novice simulation educators. Insights and practice points are offered for educators wishing to implement a similar curriculum in their institution.

  18. 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.

  19. Dannie Heineman Prize for Mathematical Physics: Applying mathematical techniques to solve important problems in quantum theory

    Science.gov (United States)

    Bender, Carl

    2017-01-01

    The theory of complex variables is extremely useful because it helps to explain the mathematical behavior of functions of a real variable. Complex variable theory also provides insight into the nature of physical theories. For example, it provides a simple and beautiful picture of quantization and it explains the underlying reason for the divergence of perturbation theory. By using complex-variable methods one can generalize conventional Hermitian quantum theories into the complex domain. The result is a new class of parity-time-symmetric (PT-symmetric) theories whose remarkable physical properties have been studied and verified in many recent laboratory experiments.

  20. 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.

  1. Diffusion of innovations theory applied to global tobacco control treaty ratification.

    Science.gov (United States)

    Valente, Thomas W; Dyal, Stephanie R; Chu, Kar-Hai; Wipfli, Heather; Fujimoto, Kayo

    2015-11-01

    This study applies diffusion of innovations theory to understand network influences on country ratification of an international health treaty, the Framework Convention for Tobacco Control (FCTC). From 2003 to 2014 approximately 90% of United Nations member countries ratified the FCTC. We hypothesized that communication between tobacco control advocates on GLOBALink, a 7000-member online communication forum in existence from 1992 to 2012, would be associated with the timing of treaty ratification. We further hypothesized dynamic network influences such that external influence decreased over time, internal influence increased over time, and the role of opinion leader countries varied over time. In addition we develop two concepts: Susceptibility and influence that uncover the micro-level dynamics of network influence. Statistical analyses lend support to the influence of co-subscriptions on GLOBALink providing a conduit for inter-country influences on treaty ratification and some support for the dynamic hypotheses. Analyses of susceptibility and infection indicated particularly influential countries. These results have implications for the study of policy diffusion as well as dynamic models of behavior change.

  2. Applying procedural justice theory to law enforcement's response to persons with mental illness.

    Science.gov (United States)

    Watson, Amy C; Angell, Beth

    2007-06-01

    Procedural justice provides a framework for considering how persons with mental illness experience interactions with the police and how officer behaviors may shape cooperation or resistance. The procedural justice perspective holds that the fairness with which people are treated in an encounter with authority figures (such as the police) influences whether they cooperate or resist authority. Key components of a procedural justice framework include participation (having a voice), which involves having the opportunity to present one's own side of the dispute and be heard by the decision maker; dignity, which includes being treated with respect and politeness and having one's rights acknowledged; and trust that the authority is concerned with one's welfare. Procedural justice has its greatest impact early in the encounter, suggesting that how officers initially approach someone is extremely important. Persons with mental illness may be particularly attentive to how they are treated by police. According to this framework, people who are uncertain about their status (such as members of stigmatized groups) will respond most strongly to the fairness by which police exercise their authority. This article reviews the literature on police response to persons with mental illness. Procedural justice theory as it has been applied to mental health and justice system contexts is examined. Its application to encounters between police and persons with mental illness is discussed. Implications and cautions for efforts to improve police response to persons with mental illness and future research also are examined.

  3. 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.

  4. Distribution function approach to redshift space distortions. Part IV: perturbation theory applied to dark matter

    CERN Document Server

    Vlah, Zvonimir; McDonald, Patrick; Okumura, Teppei; Baldauf, Tobias

    2012-01-01

    We develop a perturbative approach to redshift space distortions (RSD) using the phase space distribution function approach and apply it to the dark matter redshift space power spectrum and its moments. RSD can be written as a sum over density weighted velocity moments correlators, with the lowest order being density, momentum density and stress energy density. We use standard and extended perturbation theory (PT) to determine their auto and cross correlators, comparing them to N-body simulations. We show which of the terms can be modeled well with the standard PT and which need additional terms that include higher order corrections which cannot be modeled in PT. Most of these additional terms are related to the small scale velocity dispersion effects, the so called finger of god (FoG) effects, which affect some, but not all, of the terms in this expansion, and which can be approximately modeled using a simple physically motivated ansatz such as the halo model. We point out that there are several velocity dis...

  5. 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.

  6. 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.

  7. A new chiral two-matrix theory for Dirac spectra with imaginary chemical potential

    Energy Technology Data Exchange (ETDEWEB)

    Akemann, G. [Department of Mathematical Sciences, Brunel University West London, Uxbridge UB8 3PH (United Kingdom); Damgaard, P.H. [Niels Bohr Institute, Blegdamsvej 17, DK-2100 Copenhagen O (Denmark)]. E-mail: phdamg@nbi.dk; Osborn, J.C. [Physics Department and Center for Computational Science, Boston University, Boston, MA 02215 (United States); Splittorff, K. [Niels Bohr Institute, Blegdamsvej 17, DK-2100 Copenhagen O (Denmark)

    2007-03-26

    We solve a new chiral random two-matrix theory by means of biorthogonal polynomials for any matrix size N. By deriving the relevant kernels we find explicit formulas for all (n,k)-point spectral (mixed or unmixed) correlation functions. In the microscopic limit we find the corresponding scaling functions, and thus derive all spectral correlators in this limit as well. We extend these results to the ordinary (non-chiral) ensembles, and also there provide explicit solutions for any finite size N, and in the microscopic scaling limit. Our results give the general analytical expressions for the microscopic correlation functions of the Dirac operator eigenvalues in theories with imaginary baryon and isospin chemical potential, and can be used to extract the tree-level pion decay constant from lattice gauge theory configurations. We find exact agreement with previous computations based on the low-energy effective field theory in the two special cases where comparisons are possible.

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

    CERN Document Server

    Chen, Wai-Kai

    1976-01-01

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

  9. Study of the Chemical Space of Selected Bacteriostatic Sulfonamides from an Information Theory Point of View.

    Science.gov (United States)

    López-Rosa, Sheila; Molina-Espíritu, Moyocoyani; Esquivel, Rodolfo O; Soriano-Correa, Catalina; Dehesa, Jésus S

    2016-12-05

    The relative structural location of a selected group of 27 sulfonamide-like molecules in a chemical space defined by three information theory quantities (Shannon entropy, Fisher information, and disequilibrium) is discussed. This group is composed of 15 active bacteriostatic molecules, 11 theoretically designed ones, and para-aminobenzoic acid. This endeavor allows molecules that share common chemical properties through the molecular backbone, but with significant differences in the identity of the chemical substituents, which might result in bacteriostatic activity, to be structurally classified and characterized. This is performed by quantifying the structural changes on the electron density distribution due to different functional groups and number of electrons. The macroscopic molecular features are described by means of the entropy-like notions of spatial electronic delocalization, order, and uniformity. Hence, an information theory three-dimensional space (IT-3D) emerges that allows molecules with common properties to be gathered. This space witnesses the biological activity of the sulfonamides. Some structural aspects and information theory properties can be associated, as a result of the IT-3D chemical space, with the bacteriostatic activity of these molecules. Most interesting is that the active bacteriostatic molecules are more similar to para-aminobenzoic acid than to the theoretically designed analogues.

  10. 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.

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

    Indian Academy of Sciences (India)

    Amita Wadehra; Swapan K Ghosh

    2005-09-01

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

  12. 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.

  13. 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.

  14. Information theory applied to the sparse gene ontology annotation network to predict novel gene function

    Science.gov (United States)

    Tao, Ying; Li, Jianrong

    2010-01-01

    Motivation Despite advances in the gene annotation process, the functions of a large portion of the gene products remain insufficiently characterized. In addition, the “in silico” prediction of novel Gene Ontology (GO) annotations for partially characterized gene functions or processes is highly dependent on reverse genetic or function genomics approaches. Results We propose a novel approach, Information Theory-based Semantic Similarity (ITSS), to automatically predict molecular functions of genes based on Gene Ontology annotations. We have demonstrated using a 10-fold cross-validation that the ITSS algorithm obtains prediction accuracies (Precision 97%, Recall 77%) comparable to other machine learning algorithms when applied to similarly dense annotated portions of the GO datasets. In addition, such method can generate highly accurate predictions in sparsely annotated portions of GO, in which previous algorithm failed to do so. As a result, our technique generates an order of magnitude more gene function predictions than previous methods. Further, this paper presents the first historical rollback validation for the predicted GO annotations, which may represent more realistic conditions for an evaluation than generally used cross-validations type of evaluations. By manually assessing a random sample of 100 predictions conducted in a historical roll-back evaluation, we estimate that a minimum precision of 51% (95% confidence interval: 43%–58%) can be achieved for the human GO Annotation file dated 2003. Availability The program is available on request. The 97,732 positive predictions of novel gene annotations from the 2005 GO Annotation dataset are available at http://phenos.bsd.uchicago.edu/mphenogo/prediction_result_2005.txt. PMID:17646340

  15. 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.

  16. 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.

  17. Overlap Dirac operator at nonzero chemical potential and random matrix theory.

    Science.gov (United States)

    Bloch, Jacques; Wettig, Tilo

    2006-07-07

    We show how to introduce a quark chemical potential in the overlap Dirac operator. The resulting operator satisfies a Ginsparg-Wilson relation and has exact zero modes. It is no longer gamma5 Hermitian, but its nonreal eigenvalues still occur in pairs. We compute the spectral density of the operator on the lattice and show that, for small eigenvalues, the data agree with analytical predictions of non-Hermitian chiral random matrix theory for both trivial and nontrivial topology. We also explain an observed change in the number of zero modes as a function of chemical potential.

  18. Aligning Coordination Class Theory with a New Context: Applying a Theory of Individual Learning to Group Learning

    Science.gov (United States)

    Barth-Cohen, Lauren A.; Wittmann, Michael C.

    2017-01-01

    This article presents an empirical analysis of conceptual difficulties encountered and ways students made progress in learning at both individual and group levels in a classroom environment in which the students used an embodied modeling activity to make sense of a specific scientific scenario. The theoretical framework, coordination class theory,…

  19. An Introduction to the Foundations of Chemical Information Theory. Tarski–Lesniewski Logical Structures and the Organization of Natural Sorts and Kinds

    Directory of Open Access Journals (Sweden)

    Jerry L. R. Chandler

    2017-01-01

    Full Text Available Organic mathematics is an applied mathematics of philosophical atomism. The order of the chemical elements in the table of elements is the source of order for the logical operations of addition and subtraction of atomic numbers. The inverse square laws of physics are the source of organization of subatomic structures of chemical atoms (atomic and molecular structures. These facts are foundational to the logic of the chemical sciences and are therefore the scientific basis for chemical information theory. The theories and facts of the chemical sciences are so perplex that several forms of symbolic representations are necessary to communicate the broad range of scientific concepts used to inquire into the nature of natural sorts and kinds. The logics proposed by Tarski, Lesniewski and Malatesta are applied to the construction of a numerical “spine” of perplex numbers representing atomic numbers as meta-symbols in meta-languages. The orbital angular momenta of certain collections of electrical particles (also known as “handedness” are critical components in constructing the logical propositions of the perplex number “spine”. Biological communication channels can function if and only if the natural sorts and kinds are consistent with the matching patterns of the optical isomers. The terms spinners and twisters are introduced to express the electro-mechanical torques necessary for encoding chemical information. This hypothesis can be tested by several categories of experiments, including clinical pharmaco-dynamics and clinical toxico-dynamics of dissymmetric isomers of different sorts and kinds.

  20. A Modified Hansen's Theory as Applied to the Motion of Artificial Satellites

    Science.gov (United States)

    Musen, Peter

    1960-01-01

    This report presents a theory of oblateness perturbations of the orbits of artificial satellites based on Hansen's theory, with modification for adaptation to fast machine computation. The theory permits the easy inclusion of any gravitational terms and is suitable for the deduction of geo-physical and geodetic data from orbit observations on artificial satellites. The computations can be carried out to any desired order compatible with the accuracy of the geodetic parameters.

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

    DEFF Research Database (Denmark)

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

    2003-01-01

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

  2. Three loop HTL perturbation theory at finite temperature and chemical potential

    Energy Technology Data Exchange (ETDEWEB)

    Strickland, Michael [Department of Physics, Kent State University, Kent, OH 44242 (United States); Andersen, Jens O. [Department of Physics, Norwegian University of Science and Technology, N-7491 Trondheim (Norway); Bandyopadhyay, Aritra; Haque, Najmul; Mustafa, Munshi G. [Theory Division, Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata 700064 (India); Su, Nan [Faculty of Physics, University of Bielefeld, D-33615 Bielefeld (Germany)

    2014-11-15

    In this proceedings contribution we present a recent three-loop hard-thermal-loop perturbation theory (HTLpt) calculation of the thermodynamic potential for a finite temperature and chemical potential system of quarks and gluons. We compare the resulting pressure, trace anomaly, and diagonal/off-diagonal quark susceptibilities with lattice data. We show that there is good agreement between the three-loop HTLpt analytic result and available lattice data.

  3. Three loop HTL perturbation theory at finite temperature and chemical potential

    CERN Document Server

    Strickland, Michael; Bandyopadhyay, Aritra; Haque, Najmul; Mustafa, Munshi G; Su, Nan

    2014-01-01

    In this proceedings contribution we present a recent three-loop hard-thermal-loop perturbation theory (HTLpt) calculation of the thermodynamic potential for a finite temperature and chemical potential system of quarks and gluons. We compare the resulting pressure, trace anomaly, and diagonal/off-diagonal quark susceptibilities with lattice data. We show that there is good agreement between the three-loop HTLpt analytic result and available lattice data.

  4. Studies on tautomerism in tetrazole: comparison of Hartree Fock and density functional theory quantum chemical methods

    Science.gov (United States)

    Mazurek, A. P.; Sadlej-Sosnowska, N.

    2000-11-01

    A comparison of the ab initio quantum chemical methods: Hartree-Fock (HF) and hybrid density functional theory (DFT)/B3LYP for the treatment of tautomeric equilibria both in the gas phase and in the solution is made. The solvent effects were investigated in terms of the self-consistent reaction field (SCRF). Ionization potentials (IP), calculated by DFT/B3LYP, are also compared with those calculated previously within the HF frame.

  5. 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

    2012-01-03

    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.

  6. OPTIMAL CONTROL THEORY APPLIED TO SYSTEMS DESCRIBED BY PARTIAL DIFFERENTIAL EQUATIONS. VOL. 1 OF FINAL REPORT.

    Science.gov (United States)

    control theory to systems described by partial differential equations. The intent is not to advance the theory of partial differential equations per se. Thus all considerations will be restricted to the more familiar equations of the type which often occur in mathematical physics. Specifically, the distributed parameter systems under consideration are represented by a set of field

  7. 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…

  8. Applying Sociocultural Theory to Teaching Statistics for Doctoral Social Work Students

    Science.gov (United States)

    Mogro-Wilson, Cristina; Reeves, Michael G.; Charter, Mollie Lazar

    2015-01-01

    This article describes the development of two doctoral-level multivariate statistics courses utilizing sociocultural theory, an integrative pedagogical framework. In the first course, the implementation of sociocultural theory helps to support the students through a rigorous introduction to statistics. The second course involves students…

  9. Attitudes toward Peers with Physical Disabilities at High School: Applying the Integrated Threat Theory

    Science.gov (United States)

    Bustillos, Antonio; Silvan-Ferrero, Maria del Prado

    2013-01-01

    The aim of this work was to study attitudes toward people with disabilities from the viewpoint of the integrated threat theory of prejudice. This theory postulates that threat may cause negative attitudes toward a group and posits that such threat may come from different sources. To test this model, a study was carried out with high school…

  10. 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...

  11. 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…

  12. 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)

  13. 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…

  14. 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

  15. 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...

  16. 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…

  17. 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…

  18. 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

  19. Applying Self-Efficacy Theory to Understanding the Behavioral Expectations of College Students with Disabilities in Requesting Accommodations

    Science.gov (United States)

    Snitker-Magin, Mikael C.

    2010-01-01

    The purpose of the study was to apply Bandura's self-efficacy theory to understanding the behavior of college students with disabilities in requesting accommodations. Students with disabilities were recruited from 20 two-year and four-year postsecondary institutions by asking student disabilities services staff to forward an email invitation to…

  20. 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…

  1. Risk assessment and hierarchical risk management of enterprises in chemical industrial parks based on catastrophe theory.

    Science.gov (United States)

    Chen, Yu; Song, Guobao; Yang, Fenglin; Zhang, Shushen; Zhang, Yun; Liu, Zhenyu

    2012-12-03

    According to risk systems theory and the characteristics of the chemical industry, an index system was established for risk assessment of enterprises in chemical industrial parks (CIPs) based on the inherent risk of the source, effectiveness of the prevention and control mechanism, and vulnerability of the receptor. A comprehensive risk assessment method based on catastrophe theory was then proposed and used to analyze the risk levels of ten major chemical enterprises in the Songmu Island CIP, China. According to the principle of equal distribution function, the chemical enterprise risk level was divided into the following five levels: 1.0 (very safe), 0.8 (safe), 0.6 (generally recognized as safe, GRAS), 0.4 (unsafe), 0.2 (very unsafe). The results revealed five enterprises (50%) with an unsafe risk level, and another five enterprises (50%) at the generally recognized as safe risk level. This method solves the multi-objective evaluation and decision-making problem. Additionally, this method involves simple calculations and provides an effective technique for risk assessment and hierarchical risk management of enterprises in CIPs.

  2. 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.

  3. 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

  4. 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...... or unconsciously, given a certain time buffer with which to cope with unpredicted events, and that these buffers become a large part of the project lead time. However, CCT suggests that these buffers entail inherent waste within schedules and fail to protect both critical activities and projects. CCT assumes...... that are based on critical chain buffer management theory....

  5. 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...

  6. Predicting Re-Incarceration Status of Prisoners in Contemporary China: Applying Western Criminological Theories.

    Science.gov (United States)

    Messner, Steven F; Liu, Jianhong; Zhao, Yunhan

    2016-10-30

    Studies have revealed that self-control theory, social learning theory, and strain theory are useful in explaining criminal activity in China. Previous research with Chinese data, however, has focused almost exclusively on samples of adolescents and the minor types of offending that are typically captured in such samples. The present study builds upon prior work by considering the extent to which these three major etiological theories of crime can help differentiate between profiles of Chinese prisoners categorized with respect to re-incarceration status. Specifically, we derive hypotheses that predict prisoners' status as first-time inmates or inmates with multiple incarcerations. These hypotheses are assessed with recently collected data for a sample of approximately 1,800 prisoners in Southern China. The results reveal that indicators of peer criminality, low self-control, and negative emotions (a theorized outcome of experiences of strain) are all positively associated with re-incarceration status.

  7. 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)

  8. 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.

  9. Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine.

    Science.gov (United States)

    Curchod, Basile F E; Penfold, Thomas J; Rothlisberger, Ursula; Tavernelli, Ivano

    2015-07-20

    The application of local control theory combined with nonadiabatic ab initio molecular dynamics to study the photoinduced intramolecular proton transfer reaction in 4-hydroxyacridine was investigated. All calculations were performed within the framework of linear-response time-dependent density functional theory. The computed pulses revealed important information about the underlying excited-state nuclear dynamics highlighting the involvement of collective vibrational modes that would normally be neglected in a study performed on model systems constrained to a subset of the full configuration space. This study emphasizes the strengths of local control theory for the design of pulses that can trigger chemical reactions associated with the population of a given molecular excited state. In addition, analysis of the generated pulses can help to shed new light on the photophysics and photochemistry of complex molecular systems.

  10. 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

  11. 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.

  12. 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

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

    Science.gov (United States)

    Becke, Axel D

    2014-05-14

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

  14. End-of-life care in the neonatal intensive care unit: applying comfort theory.

    Science.gov (United States)

    Marchuk, Allison

    2016-07-02

    The provision of quality end-of-life care is essential when a neonate is dying. End-of-life care delivered in a neonatal intensive care unit (NICU) must consider the needs of both the newborn and their family. The purpose of this paper is to demonstrate how comfort theory and its associated taxonomic structure can be used as a conceptual framework for nurses and midwives providing end-of-life care to neonates and their families. Comfort theory and its taxonomic structure are presented and issues related to end-of-life care in the NICU are highlighted. A case study is used to illustrate the application of comfort theory and issues related to implementation are discussed. The delivery of end-of-life care in the NICU can be improved through the application of comfort.

  15. Idiopathic environmental intolerance: Part 2: A causation analysis applying Bradford Hill's criteria to the psychogenic theory.

    Science.gov (United States)

    Staudenmayer, Herman; Binkley, Karen E; Leznoff, Arthur; Phillips, Scott

    2003-01-01

    Toxicogenic and psychogenic theories have been proposed to explain idiopathic environmental intolerance (IEI). Part 2 of this article is an evidence-based causality analysis of the psychogenic theory using an extended version of Bradford Hill's criteria. The psychogenic theory meets all of the criteria directly or indirectly and is characterised by a progressive research programme including double-blind, placebo-controlled provocation challenge studies. We conclude that IEI is a belief characterised by an overvalued idea of toxic attribution of symptoms and disability, fulfilling criteria for a somatoform disorder and a functional somatic syndrome. A neurobiological diathesis similar to anxiety, specifically panic disorder, is a neurobiologically plausible mechanism to explain triggered reactions to ambient doses of environmental agents, real or perceived. In addition, there is a cognitively mediated fear response mechanism characterised by vigilance for perceived exposures and bodily sensations that are subsequently amplified in the process of learned sensitivity. Implications for the assessment and treatment of patients are presented.

  16. 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)

  17. 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.

  18. 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.

  19. Business Strategy in Mexican Beer Industry: A Case Applying Game Theory

    OpenAIRE

    Vargas-Hernández, José G.; Armando Francisco Cambroni-de-Anda

    2012-01-01

    In this paper the two major breweries in Mexico, Grupo Modelo and Cuauhtémoc Moctezuma Brewering Company (Cervecería Cuahtemoc-Moctezuma) are analyzed which already have long formed part of an oligopoly because these two companies account for more than 99% of beer market in this country. All this analysis is made from the perspective of game theory. The main objective is to analyze the effects of competition and advertising from one to another brewer from a standpoint of game theory. This ana...

  20. 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.

  1. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Firestone, M.A.

    1981-09-01

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

  3. 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.

  4. Virtual Metrology applied in Run-to-Run Control for a Chemical Mechanical Planarization process

    Science.gov (United States)

    Jebri, M. A.; El Adel, E. M.; Graton, G.; Ouladsine, M.; Pinaton, J.

    2017-01-01

    This paper deals with missing data in semiconductor manufacturing derived from a measurement sampling strategies. The idea is to construct a virtual metrology module to estimate non measured variables using a new modified Just-In-Time Learning approach (JITL). The aim of this paper is to integrate estimated data into product control loop. In collaboration with our industrial partner STMicroelectronics Rousset, the accuracy of the proposed method is illustrated by using industrial data-sets derived from Chemical Mechanical Planarization (CMP) process that enables us to compare results obtained with the classical and the modified version of JITL approach. Then, the contribution of the estimated data is shown in product quality improvement.

  5. 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,…

  6. Applying the Critical Theory of Library Technology to Distance Library Services

    Science.gov (United States)

    Brumfield, Elizabeth Jean

    2010-01-01

    The re-envisioning of libraries as information leaders in higher education requires an examination of the decisions made in the acquisition and adoption of library technology. The Critical Theory of Library Technology offers a framework for viewing technology decisions through a social, economic and political perspective. This paper uses the…

  7. Applying Unidimensional and Multidimensional Item Response Theory Models in Testlet-Based Reading Assessment

    Science.gov (United States)

    Min, Shangchao; He, Lianzhen

    2014-01-01

    This study examined the relative effectiveness of the multidimensional bi-factor model and multidimensional testlet response theory (TRT) model in accommodating local dependence in testlet-based reading assessment with both dichotomously and polytomously scored items. The data used were 14,089 test-takers' item-level responses to the testlet-based…

  8. 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…

  9. 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…

  10. 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…

  11. 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…

  12. 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…

  13. 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…

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

    NARCIS (Netherlands)

    Meijer, P.Th.

    2012-01-01

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

  15. 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…

  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. 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…

  18. Magnetic isotope effect and theory of atomic orbital hybridization to predict a mechanism of chemical exchange reactions.

    Science.gov (United States)

    Epov, Vladimir N

    2011-08-07

    A novel approach is suggested to investigate the mechanisms of chemical complexation reactions based on the results of Fujii with co-workers; they have experimentally observed that several metals and metalloids demonstrate mass-independent isotope fractionation during the reactions with the DC18C6 crown ether using solvent-solvent extraction. In this manuscript, the isotope fractionation caused by the magnetic isotope effect is used to understand the mechanisms of chemical exchange reactions. Due to the rule that reactions are allowed for certain electron spin states, and forbidden for others, magnetic isotopes show chemical anomalies during these reactions. Mass-independent fractionation is suggested to take place due to the hyperfine interaction of the nuclear spin with the electron spin of the intermediate product. Moreover, the sign of the mass-independent fractionation is found to be dependent on the element and its species, which is also explained by the magnetic isotope effect. For example, highly negative mass-independent isotope fractionation of magnetic isotopes was observed for reactions of DC18C6 with SnCl(2) species and with several Ru(III) chloro-species, and highly positive for reactions of this ether with TeCl(6)(2-), and with several Cd(II) and Pd(II) species. The atomic radius of an element is also a critical parameter for the reaction with crown ether, particularly the element ions with [Kr]4d(n)5s(m) electron shell fits the best with the DC18C6 crown ring. It is demonstrated that the magnetic isotope effect in combination with the theory of orbital hybridization can help to understand the mechanism of complexation reactions. The suggested approach is also applied to explain previously published mass-independent fractionation of Hg isotopes in other types of chemical exchange reactions.

  19. Power Series Method applied to Inverse Analysis in Chemical Kinetics Problem

    OpenAIRE

    Lopez-Sandoval, E.; Mello, A.; Godina-Nava, J. J.; Samana, A. R.

    2012-01-01

    Power Series Solution Method has been traditionally used to solve Ordinary and Partial Linear Differential Equations. However, despite their usefulness the application of this method has been limited to this particular kind of equations. In this work we use the method of power series to solve nonlinear partial differential equations. The method is applied to solve three versions of nonlinear time-dependent Burgers-Type differential equations in order to demonstrate its scope and applicability.

  20. 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.

  1. 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.

  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. Personas as a method for applying gender theory in Triple Helix constellations:experiences from two research projects

    OpenAIRE

    Wikberg-Nilsson, Åsa; Källhammer, Eva; Fältholm, Ylva; Abrahamsson, Lena

    2010-01-01

    In focus in this paper is the use of the Persona method for applying gender theory in Triple Helix systems. Whereas such systems often are considered gender neutral, we in contrast emphasize the need for understanding the process of ‘doing gender' within those constellations. The aim of this paper is to describe our experiences of developing Persona as a method for gender equality interventions within two Triple Helix constellations. The personas are fictional characters addressing issues and...

  4. Applying FBD-power theory to analysing effective lighting devices’ impact on power quality and electric grid efficiency

    Directory of Open Access Journals (Sweden)

    Andrés Pavas

    2011-07-01

    Full Text Available Currently the impact of high efficient lighting devices such as compact fluorescent lamps (CFL and light emitting diodes (LED is an important concern for the electrotechnical community. This paper makes a contribution towards determining the impact of these devices on electric grid power quality and efficiency, proposed by means of applying FBD-power theory to the currents absorbed by CFLs and LEDs. An analysis of the waveform distortion regarding IEEE standard 519 and efficiency detriment quantification are presented.

  5. A study of chemical systems using signal flow graph theory: application to Neptune

    Science.gov (United States)

    Dobrijevic, M.; Parisot, J. P.; Dutour, I.

    1995-02-01

    Photochemistry of giant planets and their satellites is characterized by numerous reactions involving many chemical species. In the present paper, chemical systems are modeled by signal flow graphs. Such a technique evaluates the transmission of any input into the system (solar flux, electrons…) and gives access to the identification of the most important mechanisms in the chemical system. For a given chemical system, we first evaluate rate coefficients. Then, in order to obtain concentrations of each compound, we integrate the set of continuity equations by Gear's method. Gear's method is chosen rather than another classical method because it is recommended for a system of stiff equations due to the existence of greatly differing time constants. Finally, the technique of signal flow graphs is used. This method is applied to the production of hydrocarbons in the atmospheres of giant planets. In particular, the production of C 2H 6 in the atmosphere of Neptune from the photodissociation of CH 4 is investigated. Different paths of dissociation of CH 4 are possible from L α radiations. A chemical system containing 14 species and 30 reactions including these different paths of dissociation is integrated. The main mechanism of production of C 2H 6 is identified and evaluated for each model of dissociation. The importance of various reaction paths as a function of time is discussed.

  6. Full simulation of chiral Random Matrix Theory at non-zero chemical potential by Complex Langevin

    CERN Document Server

    Mollgaard, A

    2014-01-01

    It is demonstrated that the complex Langevin method can simulate chiral random matrix theory at non-zero chemical potential. The successful match with the analytic prediction for the chiral condensate is established through a shift of matrix integration variables and choosing a polar representation for the new matrix elements before complexification. Furthermore, we test the proposal to work with a Langevin-time dependent quark mass and find that it allows us to control the fluctuations of the phase of the fermion determinant throughout the Langevin trajectory.

  7. Full simulation of chiral random matrix theory at nonzero chemical potential by complex Langevin

    Science.gov (United States)

    Mollgaard, A.; Splittorff, K.

    2015-02-01

    It is demonstrated that the complex Langevin method can simulate chiral random matrix theory at nonzero chemical potential. The successful match with the analytic prediction for the chiral condensate is established through a shift of matrix integration variables and choosing a polar representation for the new matrix elements before complexification. Furthermore, we test the proposal to work with a Langevin-time-dependent quark mass and find that it allows us to control the fluctuations of the phase of the fermion determinant throughout the Langevin trajectory.

  8. 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.

  9. 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

  10. 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

  11. How can a Theory of Change framework be applied to short-term international volunteering?

    Science.gov (United States)

    Loiseau, Bethina; Benedict, Darren; Sibbald, Rebekah; Raman, Salem A; Loh, Lawrence C; Dimaras, Helen

    2016-09-01

    Short-term international volunteering has become enormously popular among individuals from high-income countries who travel to low-income countries to offer support on initiatives often related to health and development. However, their impact on global development is questionable, particularly when volunteer skills are not matched to local needs, or when teams operate outside the local health system. Furthermore, the impact of these volunteer programs is rarely evaluated. Theory of Change is a framework for program design meant to facilitate measurable social change. We propose that a Theory of Change framework, appropriately deployed in the design and conduct of short-term international volunteerism, could help improve volunteer efforts by identifying problems and clearly defining goals, designing and implementing effective strategies, and evaluating the real impacts these have on identified concerns.

  12. 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.

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

    OpenAIRE

    Sansone, Giuseppe; Civalleri, Bartolomeo; Usvyat, Denis; Toulouse, Julien; Sharkas, Kamal; Maschio, Lorenzo

    2015-01-01

    International audience; Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{{\\o}}ller-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, m...

  14. Daily Interpersonal Events in Pain Patients: Applying Action Theory to Chronic Illness

    OpenAIRE

    2006-01-01

    Action theory proposes that individuals actively shape and then respond to their environments, highlighting the role of stable person characteristics in the development and maintenance of life’s interpersonal difficulties. In this study, we adopted the action perspective in our examination of the daily lives of chronic pain patients with rheumatoid arthritis. Our evaluation of patients’ daily diary reports indicated that individuals played a more prominent role in shaping their positive versu...

  15. 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 research-based insight regarding children's development and outlines practical implications for their application to game design.

  16. 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.

  17. 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...... of the mineral particulate state (Xcryst) and, for calcite, have a 2nd order dependency (exponent n ¼ 2.05 ± 0.29) on thermodynamic supersaturation (s). 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...

  18. 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…

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

    NARCIS (Netherlands)

    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 independe

  20. Comparison of Nonequilibrium Solution Algorithms Applied to Chemically Stiff Hypersonic Flows

    Science.gov (United States)

    Palmer, Grant; Venkatapathy, Ethiraj

    1995-01-01

    Three solution algorithms, explicit under-relaxation, point implicit, and lower-upper symmetric Gauss-Seidel, are used to compute nonequilibrium flow around the Apollo 4 return capsule at the 62-km altitude point in its descent trajectory. By varying the Mach number, the efficiency and robustness of the solution algorithms were tested for different levels of chemical stiffness.The performance of the solution algorithms degraded as the Mach number and stiffness of the flow increased. At Mach 15 and 30, the lower-upper symmetric Gauss-Seidel method produces an eight order of magnitude drop in the energy residual in one-third to one-half the Cray C-90 computer time as compared to the point implicit and explicit under-relaxation methods. The explicit under-relaxation algorithm experienced convergence difficulties at Mach 30 and above. At Mach 40 the performance of the lower-upper symmetric Gauss-Seidel algorithm deteriorates to the point that it is out performed by the point implicit method. The effects of the viscous terms are investigated. Grid dependency questions are explored.

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

    Directory of Open Access Journals (Sweden)

    Pejović Branko B.

    2010-01-01

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

  2. 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.

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

    DEFF Research Database (Denmark)

    Tell, Paolo; Ali Babar, Muhammad

    2012-01-01

    Although a plethora of tools are available for Global Software Engineering (GSE) teams, it is being realized increasingly that the most prevalent desktop metaphor underpinning the majority of tools have several inherent limitations. We have proposed that Activity-Based Computing (ABC) can...... be a 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...... in building supporting infrastructure for GSE, and describe a proof of concept prototype....

  4. Nursing consultation applied to hypertensive clients: application of orem's self-care theory

    OpenAIRE

    Manzini, Fernanda Cristina; Simonetti,Janete Pessuto

    2009-01-01

    The objective was to implant the Nursing Consultation for hypertensive patients, using Orem's Self-Care Theory and to systematize nursing care. Thirty-six patients were interviewed. Of these, 58.9% were women, 75.0% of them ranging from 50 to 80 years of age, 76.4% were married, 42.9% were housewives, 47.2% were retired, and 67.3% completed elementary education. Patients were interviewed with a structured instrument addressing the requirements for universal, developmental, and health deviatio...

  5. Theory of planned behavior applied to fish consumption in modern Metropolitan Lima

    Directory of Open Access Journals (Sweden)

    Angie HIGUCHI

    Full Text Available Abstract Despite being an important source of protein, fish consumption in Peru is low compared with other coastal countries. Thus, the objective of this study is to identify the core determinants of such consumption. We based our analysis on the framework provided by the Theory of Planned Behavior (TPB where attitudes, subjective norms, past experience and health involvement determine the intention and frequency of fish consumption. Primary data were gathered through 159 consumers of fish in modern Metropolitan Lima between August and October 2015. From a set of likert scale indicators a structural model was specified to evaluate the relationships given by the theoretical framework of the TPB. The results showed that the intention to eat fish is determined by personal attitudes, norms and past experience, and as expected, intention itself causes the frequency of fish consumption. Nonetheless, although consumers’ interest in healthy eating was shown to positively influence fish consumption behavior by theory, Metropolitan Lima fish consumers seem to be not concerned by positive health attributes related to fish consumption. These results may have important implications on production decisions, sales and marketing for the promotion of fish in Lima as a means of economic development.

  6. 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

  7. Applying the Theory of Reasoned Action to Understanding Teen Pregnancy with American Indian Communities.

    Science.gov (United States)

    Dippel, Elizabeth A; Hanson, Jessica D; McMahon, Tracey R; Griese, Emily R; Kenyon, DenYelle B

    2017-02-25

    Objectives American Indian girls have higher teen pregnancy rates than the national rate. Intervention studies that utilize the Theory of Reasoned Action have found that changing attitudes and subjective norms often leads to subsequent change in a variety of health behaviors in young adults. The current study goal is to better understand sexual decision-making among American Indian youth using the Theory of Reasoned Action model and to introduce ways to utilize attitudes and subjective norms to modify risky behaviors. Methods The project collected qualitative data at a reservation site and an urban site through 16 focus groups with American Indian young people aged 16-24. Results Attitudes towards, perceived impact of, and perception of how others felt about teen pregnancy vary between American Indian parents and non-parents. Particularly, young American Indian parents felt more negatively about teen pregnancy. Participants also perceived a larger impact on female than male teen parents. Conclusions There are differences between American Indian parents and non-parents regarding attitudes towards, the perceived impact of, and how they perceived others felt about teen pregnancy. Teen pregnancy prevention programs for American Indian youth should include youth parents in curriculum creation and curriculum that addresses normative beliefs about teen pregnancy and provides education on the ramifications of teen pregnancy to change attitudes.

  8. A QUALITATIVE METHODOLOGY FOR THEORY ELUCIDATION, EXPLICATION, AND DEVELOPMENT APPLIED WITHIN AN INTENSIVE GROUP PSYCHOTHERAPY PROGRAM

    Directory of Open Access Journals (Sweden)

    Jaime Williams

    2012-04-01

    Full Text Available Mental health day treatment (MHDT programs provide intensive group psychotherapy for patients with psychiatric pathology complicated by personality disorder. Recently, researchers have begun to examine specific components of these programs. Of importance is the theoretical rationale, which may be challenging to understand given the complexity of the treatment. The purpose of this project was to investigate the theory of one MHDT program. Community-based participatory research was chosen and accordingly, all stages of the project were collaborative with the MHDT clinical team. We engaged in a six-month, iterative process of weekly action-reflection cycles wherein material was discussed, analyzed for themes, and the findings presented back to the team to further the conversation. Results summarize this program’s Theories of Dysfunction and Therapeutic Change, which were primarily psychodynamic, but also integrative through assimilation of elements from other paradigms. Usefulness of the research process is discussed and recommendations are provided for others wishing to undergo a similar process.

  9. 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.

  10. 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...

  11. Volumetric analysis. Theory and practice of titrations with chemical and physical indications. 17. ed.; Massanalyse. Theorie und Praxis der Titrationen mit chemischen und physikalischen Indikationen

    Energy Technology Data Exchange (ETDEWEB)

    Schulze, Gerhard [Technische Univ. Berlin (Germany). Inst. fuer Chemie; Simon, Juergen [Freie Univ. Berlin (Germany). Inst. fuer Chemie

    2009-07-01

    This standard work of analytical chemistry outlines the fundamentals of volumetry, from theory to important apparative features to practical applications in the laboratory. All kinds of titrations are discussed in detail, and concrete examples are presented (analyses with chemical or physical end point identification). [German] Dieses Standardwerk der analytischen Chemie behandelt die Grundlagen der Massanalyse - von der Theorie und wichtigen Apparaten zu praktischen Anwendungen im Labor. Alle Titrationsarten werden ausfuehrlich und anhand von konkreten Beispielen behandelt (Massanalysen mit chemischer oder physikalischer Endpunktbestimmung).

  12. Theory of Visual Attention (TVA) applied to mice in the 5-choice serial reaction time task

    DEFF Research Database (Denmark)

    Fitzpatrick, Ciarán Martin; Woldbye, David Paul Drucker; Andreasen T., Jesper

    2017-01-01

    RATIONALE: The 5-choice serial reaction time task (5-CSRTT) is widely used to measure rodent attentional functions. In humans, many attention studies in healthy and clinical populations have used testing based on Bundesen's Theory of Visual Attention (TVA) to estimate visual processing speeds...... and other parameters of attentional capacity. OBJECTIVES: We aimed to bridge these research fields by modifying the 5-CSRTT's design and by mathematically modelling data to derive attentional parameters analogous to human TVA-based measures. METHODS: C57BL/6 mice were tested in two 1-h sessions...... thresholds and motor response baselines. CONCLUSIONS: This study shows for the first time how 5-CSRTT performance in mice can be mathematically modelled to yield estimates of attentional capacity that are directly comparable to estimates from human studies....

  13. Predicting intentions to adopt safe home food handling practices. Applying the theory of planned behavior.

    Science.gov (United States)

    Shapiro, Michael A; Porticella, Norman; Jiang, L Crystal; Gravani, Robert B

    2011-02-01

    While most home cooks know about safe home food handling procedures, compliance is generally low and has not been much improved by campaigns. Foodborne disease is a common cause of illness, hospitalization and even death, and many of these illnesses are caused by unsafe home food practices. Using the theory of planned behavior as a model, survey data were analyzed. Perceived behavioral control was the strongest predictor of behavioral intentions for both hand washing and food thermometer use. Subjective norm was the next strongest predictor for thermometer use, while attitude towards the behavior was the next strongest predictor for hand washing. This is consistent with earlier focus group results for thermometer use and suggests some possible strategies for designing future home food safety messages.

  14. Applying signal-detection theory to the study of observer accuracy and bias in behavioral assessment.

    Science.gov (United States)

    Lerman, Dorothea C; Tetreault, Allison; Hovanetz, Alyson; Bellaci, Emily; Miller, Jonathan; Karp, Hilary; Mahmood, Angela; Strobel, Maggie; Mullen, Shelley; Keyl, Alice; Toupard, Alexis

    2010-01-01

    We evaluated the feasibility and utility of a laboratory model for examining observer accuracy within the framework of signal-detection theory (SDT). Sixty-one individuals collected data on aggression while viewing videotaped segments of simulated teacher-child interactions. The purpose of Experiment 1 was to determine if brief feedback and contingencies for scoring accurately would bias responding reliably. Experiment 2 focused on one variable (specificity of the operational definition) that we hypothesized might decrease the likelihood of bias. The effects of social consequences and information about expected behavior change were examined in Experiment 3. Results indicated that feedback and contingencies reliably biased responding and that the clarity of the definition only moderately affected this outcome.

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

    DEFF Research Database (Denmark)

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

    2011-01-01

    Conical wedge anchorages are frequently used to anchor steel tendons in prestressing applications within the construction industry. To replace the steel tendons with non-corrosive and low weight FRPs (Fiber Reinforced Polymers), the different mechanical interactions between the steel and FRPs call...... for further development of the anchorage.In this paper, we derive and examine an analytical model for the internal stresses and strains within the anchorage for a prescribed presetting distance. This model is derived from the theory of thick walled cylinders under the assumptions regarding plane stress...... and axial symmetry. We simplify the resulting system of ten nonlinear equations and derive a method for solving them numerically. A comparison of plotted results for three different angles on the wedge’s outer surface and six different presetting distances follows.These results are also compared to both axi...

  16. 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.

  17. 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.

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

    Science.gov (United States)

    van der Hart, H. W.

    2014-05-01

    We introduce a time-dependent R-matrix theory generalized 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 wave-function description in an extended inner region with a single-electron outer region containing channels representing both single ionization and double ionization. A comparison of wave-function 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.

  19. 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.

  20. 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.

  1. 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. PMID:23301154

  2. 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.

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

    Science.gov (United States)

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

    2016-06-01

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

  4. 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.

  5. Appraisal Theory applied to the wine tasting sheet in English and Spanish

    Directory of Open Access Journals (Sweden)

    Bozena Wislocka Breit

    2014-03-01

    Full Text Available The main goal of this study is the application of Appraisal Theory (Martin & White, 2005 developed in the framework of Systemic Functional Linguistics to wine tasting sheets. Firstly, whether this text type meets the defining requirements specified by Swales (1990 for the discursive genre will be verified. 110 tasting sheets in Spanish and English extracted from the Internet have been grouped into four corpora corresponding to the country of origin of the wine: Spain, Australia, California and New Zealand. An analysis undertaken with WordSmith Tools has demonstrated the positive polarization of all the texts and the existence of cultural differences reflected in the use of fruit-related terms, adjectives oenological terms and “oenological culturemes” (Wislocka Breit, 2012. An unforeseen result of the study was the strong contrast observed between the free and literary manner of the English and the concise style of Spanish tasting sheets.

  6. 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.

  7. Daily interpersonal events in pain patients: applying action theory to chronic illness.

    Science.gov (United States)

    Davis, Mary C; Affleck, Glenn; Zautra, Alex J; Tennen, Howard

    2006-09-01

    Action theory proposes that individuals actively shape and then respond to their environments, highlighting the role of stable person characteristics in the development and maintenance of life's interpersonal difficulties. In this study, the authors adopt the action perspective in their examination of predictors of daily interpersonal events among chronic pain patients with rheumatoid arthritis. They probe the extent to which stable symptoms of illness explained between-person variation, and fluctuating symptoms explain day-to-day variation in both positive and negative events. Their evaluation of patients' daily diary reports indicate that between-person differences accounted for more variance in the occurrence of positive events relative to negative events (48% vs. 31%, respectively). Likewise, between-person factors accounted for more variance in appraisals of positive compared to negative events across relationship domains. Both intractable illness symptoms and disability, and daily fluctuations in pain and fatigue, were only weakly related to patients' reports of their interpersonal experiences. Consistent with action theory, these results suggest that stable person characteristics are strongly related to daily stressors and particularly daily positive events in pain patients, but still account for less than 50% of the variance in events and their appraisals. In contrast, elevations in illness-related features, both between individuals and within individuals from day-to-day, are not robust predictors of positive or negative social exchanges. These findings point to the value of capturing the experiences of individuals intensively over time, an approach that can help to elaborate the contributions of both stable factors and circumstance in shaping social contexts in chronic illness.

  8. 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.

  9. 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.

  10. 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.

  11. Applying Goldratt’s Theory of Constraints to reduce the Bullwhip Effect through Agent-Based Modeling

    OpenAIRE

    José, Costas; Borja, Ponte; D. L. David; Raúl, Pino; Julio, Puche

    2016-01-01

    In the current environment, Supply Chain Management (SCM) is a major concern for businesses. The Bullwhip Effect is a proven cause of significant inefficiencies in SCM. This paper applies Goldratt’s Theory of Constraints (TOC) to reduce it. KAOS methodology has been used to devise the conceptual model for a multi-agent system, which is used to experiment with the well known ‘Beer Game’ supply chain exercise. Our work brings evidence that TOC, with its bottleneck management strategy through th...

  12. Theoretical basics of applying the one dimensional problem of soils compression seal theory to large foundation plates calculation

    Directory of Open Access Journals (Sweden)

    Isaev Veniamin

    2016-01-01

    Full Text Available Calculation of compressed footings settlement is one of the most vital tasks of soil mechanics. The calculation method of layer-by-layer addition, which recommended by current regulations and used in structural engineering practice, is most suitable for determining the settlement of foundations with an area of less than 50 m2. The authors prove that it’s possible to apply the one-dimensional problem of soils compression seal theory to the calculation of the settlement of large foundation plates. The proposed method of determining the settlement of large foundation plates makes the calculations simpler. There are examples of comparable calculations using the existing and proposed methods.

  13. 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.

  14. 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.

  15. 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.

  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 THEORY OF CONSTRAINTS TO INCREASE ECONOMIC VALUE ADDED: PART 2—IMPLEMENTATION

    Directory of Open Access Journals (Sweden)

    M. Smith

    2012-01-01

    Full Text Available

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

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

  18. 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.

  19. 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

  20. Item response theory applied to factors affecting the patient journey towards hearing rehabilitation

    Directory of Open Access Journals (Sweden)

    Michelene Chenault

    2016-11-01

    Full Text Available To develop a tool for use in hearing screening and to evaluate the patient journey towards hearing rehabilitation, responses to the hearing aid rehabilitation questionnaire scales aid stigma, pressure, and aid unwanted addressing respectively hearing aid stigma, experienced pressure from others; perceived hearing aid benefit were evaluated with item response theory. The sample was comprised of 212 persons aged 55 years or more; 63 were hearing aid users, 64 with and 85 persons without hearing impairment according to guidelines for hearing aid reimbursement in the Netherlands. Bias was investigated relative to hearing aid use and hearing impairment within the differential test functioning framework. Items compromising model fit or demonstrating differential item functioning were dropped. The aid stigma scale was reduced from 6 to 4, the pressure scale from 7 to 4, and the aid unwanted scale from 5 to 4 items. This procedure resulted in bias-free scales ready for screening purposes and application to further understand the help-seeking process of the hearing impaired.

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

    CERN Document Server

    Sansone, Giuseppe; Usvyat, Denis; Toulouse, Julien; Sharkas, Kamal; Maschio, Lorenzo

    2015-01-01

    Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{{\\o}}ller-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 $\\mu$ = 0.5 bohr^{--1} for the range-separation parameter usually used for molecular systems is also a reasonable choice for solids. Overall, these range-separated double hybrids provide a good accuracy for binding energies using basis sets of moderate sizes such as cc-pVDZ and aug-cc-pVDZ.

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

    Directory of Open Access Journals (Sweden)

    Linda Martić Kuran

    2014-12-01

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

  3. 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.

  4. Interpretation of findings of founder population genetics studies applying lineage extinction theory

    Science.gov (United States)

    Livni, Haim; Livni, Joseph

    2016-11-01

    Population genetic investigation of founder events produce intriguing results and this work discusses how branching processes help the cross-examination of such results. For example one reads that 40% of the current Ashkenazi population carry the mtDNA of four founding mothers, (Behar et al., 2006) half of the Ashkenazi Levites descend from one founder (Behar et al., 2003), and 22% of the Malagasy population are descendants of a Polynesian ancestor, (Cox et al., 2012). Probability distributions obtained using a Galton-Watson lineage extinction model yield statistical relations between current population and founder population data. These relations lead to most likely estimates and 90% confidence intervals of the founder population size. The investigation compares the Galton-Watson methodology with the Wright-Fisher model adopted by coalescent theory and a back-to-back analysis of the Malagasy founder event produces matching results. The results reconcile the previous knowledge about the roots of Ashkenazi Jewry with published population genetic findings. They also confirm that random drift is sufficient to explain the genetic findings of the examined examples.

  5. Chaos theory applied to the caloric response of the vestibular system.

    Science.gov (United States)

    Aasen, T

    1993-12-01

    Developments in the field of nonlinear dynamics has given us a new conceptual framework for understanding the mechanisms involved in the regulation of complex nonlinear systems. This concept, called "chaos" or "deterministic chaos," has been applied to EKG, EEG, and other physiological signals, but not yet to the ENG signal. The underlying geometrical structure in chaotic dynamics is fractal (noninteger dimension), and calculating the fractal dimension of the electronystagmographic recording from caloric testing gave a dimension ranging from 3.3 to 7.7. This result demonstrates that the multidimensional vestibular system, with its numerous neurological pathways, can somehow reduce the degrees of freedom and give rise to an irregular dynamic low-dimensional behavior, which is associated with deterministic chaos.

  6. 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 ...

  7. 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

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

    Science.gov (United States)

    Ding, Rui; Ujang, Norsidah; Hamid, Hussain Bin; Wu, Jianjun

    2015-01-01

    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.

  9. 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.

  10. 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.

  11. 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

  12. Particle size distributions and the sequential fragmentation/transport theory applied to volcanic ash

    Energy Technology Data Exchange (ETDEWEB)

    Wohletz, K.H. (Earth and Space Science Division Los Alamos National Laboratory, New Mexico (USA)); Sheridan, M.F. (Department of Geology, Arizona State University, Tempe (USA)); Brown, W.K. (Math/Science Division, Lassen College, Susanville, California (USA))

    1989-11-10

    The assumption that distributions of mass versus size interval for fragmented materials fit the log normal distribution is empirically based and has historical roots in the late 19th century. Other often used distributions (e.g., Rosin-Rammler, Weibull) are also empirical and have the general form for mass per size interval: {ital n}({ital l})={ital kl}{sup {alpha}} exp(-{ital l}{beta}), where {ital n}({ital l}) represents the number of particles of diameter {ital l}, {ital l} is the normalized particle diameter, and {ital k}, {alpha}, and {beta} are constants. We describe and extend the sequential fragmentation distribution to include transport effects upon observed volcanic ash size distributions. The sequential fragmentation/transport (SFT) distribution is also of the above mathematical form, but it has a physical basis rather than empirical. The SFT model applies to a particle-mass distribution formed by a sequence of fragmentation (comminution) and transport (size sorting) events acting upon an initial mass {ital m}{prime}: {ital n}({ital x}, {ital m})={ital C} {integral}{integral} {ital n}({ital x}{prime}, {ital m}{prime}){ital p}({xi}) {ital dx}{prime} {ital dm}{prime}, where {ital x}{prime} denotes spatial location along a linear axis, {ital C} is a constant, and integration is performed over distance from an origin to the sample location and mass limits from 0 to {ital m}.

  13. Theory of nonrigid rotational motion applied to NMR relaxation in RNA.

    Science.gov (United States)

    Emani, Prashant S; Olsen, Gregory L; Varani, Gabriele; Drobny, Gary P

    2011-11-10

    Solution NMR spectroscopy can elucidate many features of the structure and dynamics of macromolecules, yet relaxation measurements, the most common source of experimental information on dynamics, can sample only certain ranges of dynamic rates. A complete characterization of motion of a macromolecule thus requires the introduction of complementary experimental approaches. Solid-state NMR spectroscopy successfully probes the time scale of nanoseconds to microseconds, a dynamic window where solution NMR results have been deficient, and probes conditions where the averaging effects of rotational diffusion of the molecule are absent. Combining the results of the two distinct techniques within a single framework provides greater insight into dynamics, but this task requires the common interpretation of results recorded under very different experimental conditions. Herein, we provide a unified description of dynamics that is robust to the presence of large-scale conformational exchange, where the diffusion tensor of the molecule varies on a time scale comparable to rotational diffusion in solution. We apply this methodology to the HIV-1 TAR RNA molecule, where conformational rearrangements are both substantial and functionally important. The formalism described herein is of greater generality than earlier combined solid-state/solution NMR interpretations, if detailed molecular structures are available, and can offer a more complete description of RNA dynamics than either solution or solid-state NMR spectroscopy alone.

  14. Local and linear chemical reactivity response functions at finite temperature in density functional theory.

    Science.gov (United States)

    Franco-Pérez, Marco; Ayers, Paul W; Gázquez, José L; Vela, Alberto

    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.

  15. Density functional theory molecular modeling, chemical synthesis, and antimicrobial behaviour of selected benzimidazole derivatives

    Science.gov (United States)

    Marinescu, Maria; Tudorache, Diana Gabriela; Marton, George Iuliu; Zalaru, Christina-Marie; Popa, Marcela; Chifiriuc, Mariana-Carmen; Stavarache, Cristina-Elena; Constantinescu, Catalin

    2017-02-01

    Eco-friendly, one-pot, solvent-free synthesis of biologically active 2-substituted benzimidazoles is presented and discussed herein. Novel N-Mannich bases are synthesized from benzimidazoles, secondary amines and formaldehyde, and their structures are confirmed by 1H nuclear magnetic resonance (NMR), Fourier transform infrared (FTIR), and elemental analysis. All benzimidazole derivatives are evaluated by qualitative and quantitative methods against 9 bacterial strains. The largest microbicide and anti-biofilm effect is observed for the 2-(1-hydroxyethyl)-compounds. Density functional theory (DFT) modeling of the molecular structure and frontier molecular orbitals, i.e. highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO/LUMO), is accomplished by using the GAMESS 2012 software. Antimicrobial activity is correlated with the electronic parameters (chemical hardness, electronic chemical potential, global electrophilicity index), Mullikan atomic charges and geometric parameters of the benzimidazole compounds. The planarity of the compound, symmetry of the molecule, and the presence of a nucleophilic group, are advantages for a high antimicrobial activity. Finally, we briefly show that further accurate processing of such compounds into thin films and hybrid structures, e.g. by laser ablation matrix-assisted pulsed laser evaporation and/or laser-induced forward transfer, may indeed provide simple and environmental friendly, state-of-the-art solutions for antimicrobial coatings.

  16. 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.

  17. Polynomial similarity transformation theory: A smooth interpolation between coupled cluster doubles and projected BCS applied to the reduced BCS Hamiltonian

    Science.gov (United States)

    Degroote, Matthias; Henderson, Thomas M.; Zhao, Jinmo; Dukelsky, Jorge; Scuseria, Gustavo E.

    2016-03-01

    We present a similarity transformation theory based on a polynomial form of a particle-hole pair excitation operator. In the weakly correlated limit, this polynomial becomes an exponential, leading to coupled cluster doubles. In the opposite strongly correlated limit, the polynomial becomes an extended Bessel expansion and yields the projected BCS wave function. In between, we interpolate using a single parameter. The effective Hamiltonian is non-Hermitian and this polynomial similarity transformation theory follows the philosophy of traditional coupled cluster, left projecting the transformed Hamiltonian onto subspaces of the Hilbert space in which the wave function variance is forced to be zero. Similarly, the interpolation parameter is obtained through minimizing the next residual in the projective hierarchy. We rationalize and demonstrate how and why coupled cluster doubles is ill suited to the strongly correlated limit, whereas the Bessel expansion remains well behaved. The model provides accurate wave functions with energy errors that in its best variant are smaller than 1% across all interaction strengths. The numerical cost is polynomial in system size and the theory can be straightforwardly applied to any realistic Hamiltonian.

  18. 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

  19. Life-history plasticity and sustainable exploitation: a theory of growth compensation applied to walleye management.

    Science.gov (United States)

    Lester, Nigel P; Shuter, Brian J; Venturelli, Paul; Nadeau, Daniel

    2014-01-01

    A simple population model was developed to evaluate the role of plastic and evolutionary life-history changes on sustainable exploitation rates. Plastic changes are embodied in density-dependent compensatory adjustments to somatic growth rate and larval/juvenile survival, which can compensate for the reductions in reproductive lifetime and mean population fecundity that accompany the higher adult mortality imposed by exploitation. Evolutionary changes are embodied in the selective pressures that higher adult mortality imposes on age at maturity, length at maturity, and reproductive investment. Analytical development, based on a biphasic growth model, led to simple equations that show explicitly how sustainable exploitation rates are bounded by each of these effects. We show that density-dependent growth combined with a fixed length at maturity and fixed reproductive investment can support exploitation-driven mortality that is 80% of the level supported by evolutionary changes in maturation and reproductive investment. Sustainable fishing mortality is proportional to natural mortality (M) times the degree of density-dependent growth, as modified by both the degree of density-dependent early survival and the minimum harvestable length. We applied this model to estimate sustainable exploitation rates for North American walleye populations (Sander vitreus). Our analysis of demographic data from walleye populations spread across a broad latitudinal range indicates that density-dependent variation in growth rate can vary by a factor of 2. Implications of this growth response are generally consistent with empirical studies suggesting that optimal fishing mortality is approximately 0.75M for teleosts. This approach can be adapted to the management of other species, particularly when significant exploitation is imposed on many, widely distributed, but geographically isolated populations.

  20. 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.

  1. 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

  2. Particle size distributions and the sequential fragmentation/transport theory applied to volcanic ash

    Science.gov (United States)

    Wohletz, K. H.; Sheridan, M. F.; Brown, W. K.

    1989-11-01

    The assumption that distributions of mass versus size interval for fragmented materials fit the log normal distribution is empirically based and has historical roots in the late 19th century. Other often used distributions (e.g., Rosin-Rammler, Weibull) are also empirical and have the general form for mass per size interval: n(l) = klα exp (-lβ), where n(l) represents the number of particles of diameter l, l is the normalized particle diameter, and k, α, and β are constants. We describe and extend the sequential fragmentation distribution to include transport effects upon observed volcanic ash size distributions. The sequential fragmentation/transport (SFT) distribution is also of the above mathematical form, but it has a physical basis rather than empirical. The SFT model applies to a particle-mass distribution formed by a sequence of fragmentation (comminution) and transport (size sorting) events acting upon an initial mass m': n(x, m) = C ∫∫ n(x', m')p(ξ)dx' dm', where x' denotes spatial location along a linear axis, C is a constant, and integration is performed over distance from an origin to the sample location and mass limits from 0 to m. We show that the probability function that models the production of particles of different size from an initial mass and sorts that distribution, p(ξ), is related to mg, where g (noted as γ for fragmentation processes) is a free parameter that determines the location, breadth, and skewness of the distribution; g(γ) must be greater than -1, and it increases from that value as the distribution matures with greater number of sequential steps in the fragmentation or transport process; γ is expected to be near -1 for "sudden" fragmentation mechanisms such as single-event explosions and transport mechanisms that are functionally dependent upon particle mass. This free parameter will be more positive for evolved fragmentation mechanisms such as ball milling and complex transport processes such as saltation. The SFT

  3. 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).

  4. Prediction of Radical Scavenging Activities of Anthocyanins Applying Adaptive Neuro-Fuzzy Inference System (ANFIS with Quantum Chemical Descriptors

    Directory of Open Access Journals (Sweden)

    Changho Jhin

    2014-08-01

    Full Text Available 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.

  5. 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.

  6. 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 (ER-CALUX results were mostly explained by background bisphenol A contamination and octylphenol in runoff, although unknown contributors or matrix effects were also found.

  7. 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.

  8. 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.

  9. THE INFLUENCE OF THE INTERNET ON CHILDREN’S VACCINATION: APPLYING INTERCULTURAL THEORIES TO ANALYZE PARENTAL DECISION-MAKING

    Directory of Open Access Journals (Sweden)

    Melissa Fryer

    2016-12-01

    Full Text Available Immunization is one of the greatest medical breakthroughs of modern history, reducing dozens of deadly diseases to preventable ones – even eradicating some entirely - yet parents are choosing to forgo vaccination for their children. Many of these parents are educated and affluent, with timely access to information on immunization's risks and benefits. How they use this information – to inform decision making on vaccination – is the subject of this research. Data for this study was gathered through semi-structured interviews with a small sample of six parents who researched vaccination on the Internet. Transcriptions were coded using Fairclough's framework for discourse analysis and analysis applied Gudykunst’s theory of anxiety uncertainty management. Research reveals parents seek information to support preconceived bias toward vaccination as well as reduce anxiety and uncertainty in decision making. This research adds to the understanding of how online information influences parental decision-making in regards to immunization of their children

  10. An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane.

    Science.gov (United States)

    Song, Lingchun; Mo, Yirong; Gao, Jiali

    2009-01-01

    An effective Hamiltonian mixed molecular orbital and valence bond (EH-MOVB) method is described to obtain an accurate potential energy surface for chemical reactions. Building upon previous results on the construction of diabatic and adiabatic potential surfaces using ab initio MOVB theory, we introduce a diabatic-coupling scaling factor to uniformly scale the ab initio off-diagonal matrix element H(12) such that the computed energy of reaction from the EH-MOVB method is in agreement with the target value. The scaling factor is very close to unity, resulting in minimal alteration of the potential energy surface of the original MOVB model. Furthermore, the relative energy between the reactant and product diabatic states in the EH-MOVB method can be improved to match the experimental energy of reaction. A key ingredient in the EH-MOVB theory is that the off-diagonal matrix elements are functions of all degrees of freedom of the system and the overlap matrix is explicitly evaluated. The EH-MOVB method has been applied to the nucleophilic substitution reaction between hydrosulfide and chloromethane to illustrate the methodology and the results were matched to reproduce the results from ab initio valence bond self-consistent valence bond (VBSCF) calculations. The diabatic coupling (the off-diagonal matrix element in the generalized secular equation) has small variations along the minimum energy reaction path in the EH-MOVB model, whereas it shows a maximum value at the transition state and has nearly zero values in the regions of the ion-dipole complexes from VBSCF calculations. The difference in the diabatic coupling stabilization is attributed to the large overlap integral in the computationally efficient MOVB method.

  11. 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.

  12. Applied and engineering versions of the theory of elastoplastic processes of active complex loading part 2: Identification and verification

    Science.gov (United States)

    Peleshko, V. A.

    2016-06-01

    The deviator constitutive relation of the proposed theory of plasticity has a three-term form (the stress, stress rate, and strain rate vectors formed from the deviators are collinear) and, in the specialized (applied) version, in addition to the simple loading function, contains four dimensionless constants of the material determined from experiments along a two-link strain trajectory with an orthogonal break. The proposed simple mechanism is used to calculate the constants of themodel for four metallic materials that significantly differ in the composition and in the mechanical properties; the obtained constants do not deviate much from their average values (over the four materials). The latter are taken as universal constants in the engineering version of the model, which thus requires only one basic experiment, i. e., a simple loading test. If the material exhibits the strengthening property in cyclic circular deformation, then the model contains an additional constant determined from the experiment along a strain trajectory of this type. (In the engineering version of the model, the cyclic strengthening effect is not taken into account, which imposes a certain upper bound on the difference between the length of the strain trajectory arc and the module of the strain vector.) We present the results of model verification using the experimental data available in the literature about the combined loading along two- and multi-link strain trajectories with various lengths of links and angles of breaks, with plane curvilinear segments of various constant and variable curvature, and with three-dimensional helical segments of various curvature and twist. (All in all, we use more than 80 strain programs; the materials are low- andmedium-carbon steels, brass, and stainless steel.) These results prove that the model can be used to describe the process of arbitrary active (in the sense of nonnegative capacity of the shear) combine loading and final unloading of originally

  13. Activity theory as a tool to address the problem of chemistry's lack of relevance in secondary school chemical education

    Science.gov (United States)

    van Aalsvoort, Joke

    In a previous article, the problem of chemistry's lack of relevance in secondary chemical education was analysed using logical positivism as a tool. This article starts with the hypothesis that the problem can be addressed by means of activity theory, one of the important theories within the sociocultural school. The reason for this expectation is that, while logical positivism creates a divide between science and society, activity theory offers a model of society in which science and society are related. With the use of this model, a new course for grade nine has been constructed. This results in a confirmation of the hypothesis, at least at a theoretical level. A comparison with the Salters' approach is made in order to demonstrate the relative merits of a mediated way of dealing with the problem of the lack of relevance of chemistry in chemical education.

  14. 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.

  15. Random matrix theory of unquenched two-colour QCD with nonzero chemical potential

    CERN Document Server

    Akemann, G; Phillips, M J; Wettig, T

    2010-01-01

    We solve a random two-matrix model with two real asymmetric matrices whose primary purpose is to describe certain aspects of quantum chromodynamics with two colours and dynamical fermions at nonzero quark chemical potential mu. In this symmetry class the determinant of the Dirac operator is real but not necessarily positive. Despite this sign problem the unquenched matrix model remains completely solvable and provides detailed predictions for the Dirac operator spectrum in two different physical scenarios/limits: (i) the epsilon-regime of chiral perturbation theory at small mu, where mu^2 multiplied by the volume remains fixed in the infinite-volume limit and (ii) the high-density regime where a BCS gap is formed and mu is unscaled. We give explicit examples for the complex, real, and imaginary eigenvalue densities including Nf=2 non-degenerate flavours. Whilst the limit of two degenerate masses has no sign problem and can be tested with standard lattice techniques, we analyse the severity of the sign problem...

  16. 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.

  17. 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

  18. Electro-chemical aspects of IPMCs within the framework of the theory of porous media

    Science.gov (United States)

    Leichsenring, P.; Serdas, S.; Wallmersperger, T.; Bluhm, J.; Schröder, J.

    2017-04-01

    Ionomeric polymer–metal composites (IPMCs) consist of an ionomer with bound anionic groups and mobile counterions. They are plated with noble impermeable metal cover layers. By application of an electric voltage, a transport of the mobile ions towards the respective electrode occurs. Due to local electrostatic and ionic forces, a local deformation of the IPMC can be observed. Therefore IPMCs are promising candidates for electrochemical transducers. In the present research, the chemo-electro-mechanical behavior of IPMCs is described within the framework of the theory of porous media. First, the field equations are derived with respect to the second law of thermodynamics. Second, a reduced set of equations for the chemo-electric behavior is formulated and discretized by applying the finite element method. In the numerical investigations a parametric study of the time and space dependent behavior is carried out in order to quantify the influence of different material compositions. Based on this study, the characteristic response of IPMC to the application of an electric voltage can be predicted. Concluding, the obtained computational framework is an excellent tool for the design of electrochemical transducers.

  19. 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.

  20. Applying genotyping (TILLING and phenotyping analyses to elucidate gene function in a chemically induced sorghum mutant population

    Directory of Open Access Journals (Sweden)

    Franks Cleve

    2008-10-01

    Full Text Available Abstract Background Sorghum [Sorghum bicolor (L. Moench] is ranked as the fifth most important grain crop and serves as a major food staple and fodder resource for much of the world, especially in arid and semi-arid regions. The recent surge in sorghum research is driven by its tolerance to drought/heat stresses and its strong potential as a bioenergy feedstock. Completion of the sorghum genome sequence has opened new avenues for sorghum functional genomics. However, the availability of genetic resources, specifically mutant lines, is limited. Chemical mutagenesis of sorghum germplasm, followed by screening for mutants altered in important agronomic traits, represents a rapid and effective means of addressing this limitation. Induced mutations in novel genes of interest can be efficiently assessed using the technique known as Targeting Induced Local Lesion IN Genomes (TILLING. Results A sorghum mutant population consisting of 1,600 lines was generated from the inbred line BTx623 by treatment with the chemical agent ethyl methanesulfonate (EMS. Numerous phenotypes with altered morphological and agronomic traits were observed from M2 and M3 lines in the field. A subset of 768 mutant lines was analyzed by TILLING using four target genes. A total of five mutations were identified resulting in a calculated mutation density of 1/526 kb. Two of the mutations identified by TILLING and verified by sequencing were detected in the gene encoding caffeic acid O-methyltransferase (COMT in two independent mutant lines. The two mutant lines segregated for the expected brown midrib (bmr phenotype, a trait associated with altered lignin content and increased digestibility. Conclusion TILLING as a reverse genetic approach has been successfully applied to sorghum. The diversity of the mutant phenotypes observed in the field, and the density of induced mutations calculated from TILLING indicate that this mutant population represents a useful resource for members of

  1. Individual complex Dirac eigenvalue distributions from random matrix theory and comparison to quenched lattice QCD with a quark chemical potential.

    Science.gov (United States)

    Akemann, G; Bloch, J; Shifrin, L; Wettig, T

    2008-01-25

    We analyze how individual eigenvalues of the QCD Dirac operator at nonzero quark chemical potential are distributed in the complex plane. Exact and approximate analytical results for both quenched and unquenched distributions are derived from non-Hermitian random matrix theory. When comparing these to quenched lattice QCD spectra close to the origin, excellent agreement is found for zero and nonzero topology at several values of the quark chemical potential. Our analytical results are also applicable to other physical systems in the same symmetry class.

  2. Applied Chaos Control

    Science.gov (United States)

    Spano, Mark

    1997-04-01

    The publication by Ott, Grebogi and Yorke(E. Ott, C. Grebogi and J. A. Yorke, Phys. Rev. Lett. 64, 1196 (1990).) of their theory of chaos control in 1990 led to an explosion of experimental work applying their theory to mechanical systems and electronic circuits, lasers and chemical reactors, and heart and brain tissue, to name only a few. In this talk the basics of chaos control as implemented in a simple mechanical system will be described, as well as extensions of the method to biological applications. Finally, current advances in the field, including the maintenance of chaos and the control of high dimensional chaos, will be discussed.

  3. [Applying uncertainty theory in caring for the family of a von Willebrand disease patient experiencing first time upper gastrointestinal bleeding].

    Science.gov (United States)

    Chung, Ai-Lun; Shun, Shiow-Ching; Lin, Chih-Yu

    2009-10-01

    The purpose of this report was to describe the nursing experience in helping a primary caregiver cope with uncertainty as his mother experienced upper gastrointestinal (UGI) bleeding underlying von Willebrand disease and Scleromyxedema in an Emergency Department between 10 and 18 July 2008. Mishel's Uncertainty Theory was applied to assess the caregiver's uncertainty and patient disease progression. Data were collected through clinical observation, chart review, and interviews. The caregiver's nursing problems were identified as (1) uncertainty caused by symptoms of the rare disease and the probability of recurrent bleeding in the future; (2) uncertainty caused by lack of knowledge about the disease; (3) uncertainty caused by lack of confidence in home caring issues after UGI bleeding. During the nursing period, we provided clinical information related to the disease and offered psychological support to the caregiver based on our Mishel's Uncertainty Scale assessment. Successful strategies utilized by our intervention helped the caregiver reduce level of uncertainty, increase confidence to care for his mother, and improve the quality of further home care.

  4. Modifier interaction and mixed-alkali effect in bond constraint theory applied to ternary alkali metaphosphate glasses

    Directory of Open Access Journals (Sweden)

    Bruno ePoletto Rodrigues

    2016-05-01

    Full Text Available Introducing an interaction parameter γ, we implement modifier interaction and the mixed-alkali effect into bond constraint theory, and apply this extension for simplistic property prediction on ternary phosphate glasses. The severity of the mixed alkali effect results from the interplay of two simultaneous contributions: Bond constraints on the modifier species soften or stiffen with decreasing or increasing γ, respectively. When the modifier size is not too dissimilar the decrease in γ reflects that the alkali ions can easily migrate between different sites, forcing the network to continuously re-accommodate for any subsequent distortions. With increasing size difference, migration becomes increasingly difficult without considerable network deformation. This holds even for smaller ions, where the sluggish dynamics of the larger constituent result in blocking of the fast ion movement, leading to the subsequent increase in γ. Beyond a certain size difference in the modifier pair, a value of γ exceeding unity may indicate the presence of steric hindrance due to the large surrounding modifiers impeding the phosphate network to re-accommodate deformation.

  5. 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.

  6. 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.

  7. Principles for identification of High Potency Category Chemicals for which the Dermal Sensitisation Threshold (DST) approach should not be applied.

    Science.gov (United States)

    Roberts, David W; Api, Anne Marie; Safford, Robert J; Lalko, Jon F

    2015-08-01

    An essential step in ensuring the toxicological safety of chemicals used in consumer products is the evaluation of their skin sensitising potential. The sensitising potency, coupled with information on exposure levels, can be used in a Quantitative Risk Assessment (QRA) to determine an acceptable level of a given chemical in a given product. Where consumer skin exposure is low, a risk assessment can be conducted using the Dermal Sensitisation Threshold (DST) approach, avoiding the need to determine potency experimentally. Since skin sensitisation involves chemical reaction with skin proteins, the first step in the DST approach is to assess, on the basis of the chemical structure, whether the chemical is expected to be reactive or not. Our accompanying publication describes the probabilistic derivation of a DST of 64 μg/cm(2) for chemicals assessed as reactive. This would protect against 95% of chemicals assessed as reactive, but the remaining 5% would include chemicals with very high potency. Here we discuss the chemical properties and structural features of high potency sensitisers, and derive an approach whereby they can be identified and consequently excluded from application of the DST.

  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. 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...

  10. 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.

  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. 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…

  13. Developing an OD-Intervention Metric System with the Use of Applied Theory-Building Methodology: A Work/Life-Intervention Example

    Science.gov (United States)

    Morris, Michael Lane; Storberg-Walker, Julia; McMillan, Heather S.

    2009-01-01

    This article presents a new model, generated through applied theory-building research methods, that helps human resource development (HRD) practitioners evaluate the return on investment (ROI) of organization development (OD) interventions. This model, called organization development human-capital accounting system (ODHCAS), identifies…

  14. 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

  15. Applied status of self-efficacy theory for cancer patients%自我效能理论在癌症病人中的应用现状

    Institute of Scientific and Technical Information of China (English)

    冯会玲; 孙田杰

    2012-01-01

    通过阐述自我效能理论的概念、影响因素、作用机制、测评工具,分析自我效能理论在国内外癌症病人中的应用现状,加深护理人员对自我效能理论的认识,促进其临床应用.探索适合中国癌症人群的自我效能干预措施.%It analyzed the applied status of self - efficacy theory for cancer patients at home and in abroad by expounding the concept, influencing factors, mechanism of action and measurement tools of self - efficacy theory, and so as to make nursing staff know more about the theory and promote the theory's clinical application and explore the appropriate self - efficacy intervention measures for Chinese cancer patients in China.

  16. Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts.

    Science.gov (United States)

    Knizia, Gerald

    2013-11-12

    Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an exceptionally simple algebraic construction allows for defining atomic core and valence orbitals, polarized by the molecular environment, which can exactly represent self-consistent field wave functions. This construction provides an unbiased and direct connection between quantum chemistry and empirical chemical concepts, and can be used, for example, to calculate the nature of bonding in molecules, in chemical terms, from first principles. In particular, we find consistency with electronegativities (χ), C 1s core-level shifts, resonance substituent parameters (σR), Lewis structures, and oxidation states of transition-metal complexes.

  17. Chemical Applications of Topology and Group Theory. 22. Lowest Degree Chirality Polynomials for Regular Polyhedra.

    Science.gov (United States)

    1986-08-18

    RD-R171 158 CHENICAL APPLICATIONS OF TOPOLOGY AND GROUP THEORY 22 1 LOWEST DEGREE CHIR.. (U) GEORGIA UNIV ATHENS R I KING 18 AUG 96 ONR-TR-27 N00014... Topology and Group Theory. 22. Lowest Degree Chirality Polynomials for Regular Polyhedra by R.B. King Prepared for publication in Journal of Mathematical...5) C.A. Mead, Top. Curr. Chem., 49, 1 (1974). (6) J. Dugundji , D. Marquarding, and I. Ugi, Chem. Scripta, 9, 74 (1976). (7) G. Derf linger and H

  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. Chemical research projects office functions accomplishments programs. [applied research in the fields of polymer chemistry and polymeric composites with emphasis on fire safety

    Science.gov (United States)

    Heimbuch, A. H.; Parker, J. A.

    1975-01-01

    Basic and applied research in the fields of polymer chemistry, polymeric composites, chemical engineering, and biophysical chemistry is summarized. Emphasis is placed on fire safety and human survivability as they relate to commercial and military aircraft, high-rise buildings, mines and rapid transit transportation. Materials systems and other fire control systems developed for aerospace applications and applied to national domestic needs are described along with bench-scale and full-scale tests conducted to demonstrate the improvements in performance obtained through the utilization of these materials and fire control measures.

  2. Solvation phenomena in association theories with applications to oil & gas and chemical industries

    DEFF Research Database (Denmark)

    Kontogeorgis, Georgios; Folas, Georgios; Muro Sunè, Nuria

    2008-01-01

    Association theories e.g. those belonging to the SAFT family account explicitly for self- and cross-association (solvation) phenomena. Such phenomena are of great practical importance as they affect, often dramatically, the phase behaviour of many mixtures of industrial relevance. From the scient...

  3. 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

  4. 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,

  5. The Nature of the Chemical Process. 1. Symmetry Evolution – Revised Information Theory, Similarity Principle and Ugly Symmetry

    Directory of Open Access Journals (Sweden)

    Shu-Kun Lin

    2001-03-01

    Full Text Available Abstract: Symmetry is a measure of indistinguishability. Similarity is a continuous measure of imperfect symmetry. Lewis' remark that “gain of entropy means loss of information” defines the relationship of entropy and information. Three laws of information theory have been proposed. Labeling by introducing nonsymmetry and formatting by introducing symmetry are defined. The function L ( L=lnw, w is the number of microstates, or the sum of entropy and information, L=S+I of the universe is a constant (the first law of information theory. The entropy S of the universe tends toward a maximum (the second law law of information theory. For a perfect symmetric static structure, the information is zero and the static entropy is the maximum (the third law law of information theory. Based on the Gibbs inequality and the second law of the revised information theory we have proved the similarity principle (a continuous higher similarity−higher entropy relation after the rejection of the Gibbs paradox and proved the Curie-Rosen symmetry principle (a higher symmetry−higher stability relation as a special case of the similarity principle. The principles of information minimization and potential energy minimization are compared. Entropy is the degree of symmetry and information is the degree of nonsymmetry. There are two kinds of symmetries: dynamic and static symmetries. Any kind of symmetry will define an entropy and, corresponding to the dynamic and static symmetries, there are static entropy and dynamic entropy. Entropy in thermodynamics is a special kind of dynamic entropy. Any spontaneous process will evolve towards the highest possible symmetry, either dynamic or static or both. Therefore the revised information theory can be applied to characterizing all kinds of structural stability and process spontaneity. Some examples in chemical physics have been given. Spontaneous processes of all kinds of molecular

  6. Theory of NMR chemical shift in an electronic state with arbitrary degeneracy

    CERN Document Server

    Heuvel, Willem Van den

    2012-01-01

    We present a theory of nuclear magnetic resonance (NMR) shielding tensors for electronic states with arbitrary degeneracy. The shieldings are here expressed in terms of generalized Zeeman ($g^{(k)}$) and hyperfine ($A^{(k)}$) tensors, of all ranks $k$ allowed by the size of degeneracy. Contrary to recent proposals [T. O. Pennanen and J. Vaara, Phys. Rev. Lett. 100, 133002 (2008)], our theory is valid in the strong spin-orbit coupling limit. Ab initio calculations for the 4-fold degenerate $\\Gamma_8$ ground state of lanthanide-doped fluorite crystals CaF$_2$:Ln (Ln = Pr$^{2+}$, Nd$^{3+}$, Sm$^{3+}$, and Dy$^{3+}$) show that previously neglected contributions can account for more than 50% of the paramagnetic shift.

  7. 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.

  8. Applying Social Learning Theory of Career Decision Making to Gay, Lesbian, Bisexual, Transgender, and Questioning Young Adults

    Science.gov (United States)

    Datti, Paul A.

    2009-01-01

    Incorporating J. D. Krumboltz's (1979) social learning theory of career decision making, the author explores career development issues for gay, lesbian, bisexual, transgender, and questioning (GLBTQ) adolescents and young adults. Unique challenges for the GLBTQ population are discussed, specific recommendations for effective career counseling with…

  9. An Author as a Counter-Storyteller: Applying Critical Race Theory to a "Coretta Scott King Award Book"

    Science.gov (United States)

    Brooks, Wanda

    2009-01-01

    This article analyzes the 2002 Coretta Scott King Award book by Mildred Taylor entitled "The Land". The novel and its author are situated within a tradition of historical fiction written by and about African Americans. I then offer an analysis that utilizes Critical Race Theory as an interpretive tool for examining the ways Taylor embeds meanings…

  10. 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…

  11. 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.…

  12. 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…

  13. 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,…

  14. You Can Have Your Cake and Eat It Too: A Successful Case of Theory Applied to the Real World.

    Science.gov (United States)

    Rojas, Alicia M.; Mulkey, Jamie

    1990-01-01

    Describes methods used by instructional designers to help subject matter experts (SMEs) create effective courseware, balanced between theory and practical application, that meets organizational objectives. A case study is presented that explains how to develop student performance objectives (SPOs) through needs assessment, the design of job aids,…

  15. 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…

  16. 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…

  17. 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…

  18. 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...

  19. Chemical bonding and electronic-structure in MAX phases as viewed by X-ray spectroscopy and density functional theory

    Science.gov (United States)

    Magnuson, Martin; Mattesini, Maurizio

    2017-01-01

    This is a critical review of MAX-phase carbides and nitrides from an electronic-structure and chemical bonding perspective. This large group of nanolaminated materials is of great scientific and technological interest and exhibit a combination of metallic and ceramic features. These properties are related to the special crystal structure and bonding characteristics with alternating strong M-C bonds in high-density MC slabs, and relatively weak M-A bonds between the slabs. Here, we review the trend and relationship between the chemical bonding, conductivity, elastic and magnetic properties of the MAX phases in comparison to the parent binary MX compounds with the underlying electronic structure probed by polarized X-ray spectroscopy. Spectroscopic studies constitute important tests of the results of state-of-the-art electronic structure density functional theory that is extensively discussed and are generally consistent. By replacing the elements on the M, A, or X-sites in the crystal structure, the corresponding changes in the conductivity, elasticity, magnetism and other materials properties makes it possible to tailor the characteristics of this class of materials by controlling the strengths of their chemical bonds.

  20. 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...

  1. Skin penetration and metabolism of topically applied chemicals in six mammalian species, including man: an in vitro study with benzo(a)pyrene and testosterone

    Energy Technology Data Exchange (ETDEWEB)

    Kao, J.; Patterson, F.K.; Hall, J.

    1985-12-01

    Because viable skin possesses enzyme activities, including those involved in the metabolism of xenobiotics, the extent to which cutaneous metabolism may influence the percutaneous fate of topically applied chemicals in the skin was examined in mammalian skin maintained as short-term organ cultures. Skin samples from mouse, rat, rabbit, guinea pig, marmoset, and man were examined. The results from studies with benzo(a)pyrene (BP) and testosterone showed that, in all species, metabolic viability was a major factor involved in the in vitro skin permeation of surface-applied chemicals. Permeation was accompanied by extensive cutaneous first pass metabolism; both parent compounds and a full spectrum of metabolites were found in the receptor fluid from viable skin preparations. However, in previously frozen nonviable skin preparations, essentially only unchanged parent compounds were detected in the receptor fluid. Permeation of BP and testosterone was highest in mouse skin, and significant species variations in the metabolite profiles were observed. Studies with mouse skin also demonstrated that induction of cutaneous drug-metabolizing enzymes can result in a two- to threefold increase in the in vitro permeation of topical BP, and a significant reduction in permeation was observed when KCN was added to the perfusion medium. These results indicate that diffusional and metabolic processes are intimately involved in the percutaneous fate of surface-applied chemicals. The relative importance of these processes is dependent upon the physicochemical properties of the compounds and the metabolic capabilities of the skin toward the compounds in question. Furthermore, these findings suggest that meaningful in vitro studies on skin absorption should consider both diffusion and cutaneous biotransformation of the applied compound.

  2. Molecular symmetry and group theory a programmed introduction to chemical applications

    CERN Document Server

    Vincent, Alan

    2013-01-01

    This substantially revised and expanded new edition of the bestselling textbook, addresses the difficulties that can arise with the mathematics that underpins the study of symmetry, and acknowledges that group theory can be a complex concept for students to grasp.Written in a clear, concise manner, the author introduces a series of programmes that help students learn at their own pace and enable to them understand the subject fully. Readers are taken through a series of carefully constructed exercises, designed to simplify the mathematics and give them a full understanding of how this

  3. Richard Rufus's theory of mixture: a medieval explanation of chemical combination.

    Science.gov (United States)

    Weisberg, Michael; Wood, Rega

    2003-05-01

    Richard Rufus of Cornwall offered a novel solution to the problem of mixture raised by Aristotle. The puzzle is that mixts or mixed bodies (blood, flesh, wood, etc.) seem to be unexplainable through logic, even though the world is full of them. Rufus's contribution to this long-standing theoretical debate is the development of a modal interpretation of certain Averroistic doctrines. Rufus's account, which posits that the elemental forms in a mixt are in accidental potential, avoids many of the problems that plagued non-atomistic medieval theories of mixture. This paper is an initial examination of Rufus' account.

  4. Liminality in cultural transition: applying ID-EA to advance a concept into theory-based practice.

    Science.gov (United States)

    Baird, Martha B; Reed, Pamela G

    2015-01-01

    As global migration increases worldwide, nursing interventions are needed to address the effects of migration on health. The concept of liminality emerged as a pivotal concept in the situation-specific theory of well-being in refugee women experiencing cultural transition. As a relatively new concept in the discipline of nursing, liminality is explored using a method, called ID-EA, which we developed to advance a theoretical concept for application to nursing practice. Liminality in the context of cultural transition is further developed using the five steps of inquiry of the ID-EA method. The five steps are as follows: (1) inductive inquiry: qualitative research, (2) deductive inquiry: literature review, (3) synthesis of inductive and deductive inquiry, (4) evaluation inquiry, and (5) application-to-practice inquiry. The overall goal of this particular work was to develop situation-specific, theory-based interventions that facilitate cultural transitions for immigrants and refugees.

  5. Entropy generation in Gaussian quantum transformations: applying the replica method to continuous-variable quantum information theory

    Science.gov (United States)

    Gagatsos, Christos N.; Karanikas, Alexandros I.; Kordas, Georgios; Cerf, Nicolas J.

    2016-02-01

    In spite of their simple description in terms of rotations or symplectic transformations in phase space, quadratic Hamiltonians such as those modelling the most common Gaussian operations on bosonic modes remain poorly understood in terms of entropy production. For instance, determining the quantum entropy generated by a Bogoliubov transformation is notably a hard problem, with generally no known analytical solution, while it is vital to the characterisation of quantum communication via bosonic channels. Here we overcome this difficulty by adapting the replica method, a tool borrowed from statistical physics and quantum field theory. We exhibit a first application of this method to continuous-variable quantum information theory, where it enables accessing entropies in an optical parametric amplifier. As an illustration, we determine the entropy generated by amplifying a binary superposition of the vacuum and a Fock state, which yields a surprisingly simple, yet unknown analytical expression.

  6. Correlation Theory Applied to the Static and Dynamic Properties of EuO and EuS

    DEFF Research Database (Denmark)

    Lindgård, Per-Anker

    1982-01-01

    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.......n. magnet by Hubbard3) does not describe the EuO data accurately, neither with respect to line shape nor frequency scale. Significant differences are to be expected between EuO and EuS having opposite sign for J2....

  7. 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…

  8. Ethical Behavior and Ajzen’s Theory of Planned Behavior Applied to the Decision to Obtain Professional Credentials

    Science.gov (United States)

    2015-03-26

    reasoned action and the theory of planned behavior. Journal of Business Ethics , 17, 1825. Civil engineering body of knowledge for the 21st century...philosophies. Journal of Business Ethics , 11(5), 461. Forsyth, D. R. (2014a). Ethics position questionnaire. Retrieved from https...Fritz, J. M. H., Arnett, R. C., & Conkel, M. (1999). Organizational ethical standards and organizational commitment. Journal of Business Ethics , 20

  9. 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

  10. 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.

    2012-01-01

    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 land-applied biosolids. Rainfall simulations were conducted on soil plots amended with biosolids. Surface runoff and leachate was collected and analyzed for the EDCs bisphenol A, 17α-ethynylestradiol, triclocarban, triclosan, octylphenol, and nonylphenol; a suite of sixteen metals; and estrogenic activity via the ER-CALUX bioassay. Triclocarban (2.3–17.3 ng/L), triclosan (ER-CALUX results were mostly explained by background bisphenol A contamination and octylphenol in runoff, though unknown contributors and/or matrix effects were also found. PMID:21786314

  11. Applications of the Information Theory to Problems of Molecular Electronic Structure and Chemical Reactivity

    Directory of Open Access Journals (Sweden)

    Roman F. Nalewajski

    2002-04-01

    Full Text Available Abstract: Recent studies on applications of the information theoretic concepts to molecular systems are reviewed. This survey covers the information theory basis of the Hirshfeld partitioning of molecular electron densities, its generalization to many electron probabilities, the local information distance analysis of molecular charge distributions, the charge transfer descriptors of the donor-acceptor reactive systems, the elements of a “thermodynamic” description of molecular charge displacements, both “vertical” (between molecular fragments for the fixed overall density and “horizontal” (involving different molecular densities, with the entropic representation description provided by the information theory. The average uncertainty measures of bond multiplicities in molecular “communication” systems are also briefly summarized. After an overview of alternative indicators of the information distance (entropy deficiency, missing information between probability distributions the properties of the “stockholder” densities, which minimize the entropy deficiency relative to the promolecule reference, are summarized. In particular, the surprisal analysis of molecular densities is advocated as an attractive information-theoretic tool in the electronic structure theory, supplementary to the familiar density difference diagrams. The subsystem information density equalization rules satisfied by the Hirshfeld molecular fragments are emphasized: the local values of alternative information distance densities of subsystems are equal to the corresponding global value, characterizing the molecule as a whole. These local measures of the information content are semi-quantitatively related to the molecular density difference function. In the density functional theory the effective external potentials of molecular fragments are defined, for which

  12. Connection between self-efficacy theory and diabetes health education theory and its applied progress%自我效能理论与糖尿病健康教育理论的联系及应用进展

    Institute of Scientific and Technical Information of China (English)

    边苗苗; 牟利宁

    2012-01-01

    It reviewed the contact and applied effect of self - efficacy theory and diabetes health education theory such as the health belief model,motivational interviewing techniques, transtheoretical model, authorized education mode,and put forward the a variety of health education theory should be used in the different stages of diabetes patient education, so as to improve the level of self - efficacy of patients.%对自我效能理论与糖尿病健康教育理论,如健康信念模式、动机访谈技术、跨理论模式、授权教育模式的联系及应用效果进行综述,提出在糖尿病病人教育的不同阶段需结合多种健康教育理论,以提高病人的自我效能水平.

  13. 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.

  14. 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

  15. 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.

  16. 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

  17. A comparison of three-dimensional nonequilibrium solution algorithms applied to hypersonic flows with stiff chemical source terms

    Science.gov (United States)

    Palmer, Grant; Venkatapathy, Ethiraj

    1993-01-01

    Three solution algorithms, explicit underrelaxation, point implicit, and lower upper symmetric Gauss-Seidel (LUSGS), are used to compute nonequilibrium flow around the Apollo 4 return capsule at 62 km altitude. By varying the Mach number, the efficiency and robustness of the solution algorithms were tested for different levels of chemical stiffness. The performance of the solution algorithms degraded as the Mach number and stiffness of the flow increased. At Mach 15, 23, and 30, the LUSGS method produces an eight order of magnitude drop in the L2 norm of the energy residual in 1/3 to 1/2 the Cray C-90 computer time as compared to the point implicit and explicit under-relaxation methods. The explicit under-relaxation algorithm experienced convergence difficulties at Mach 23 and above. At Mach 40 the performance of the LUSGS algorithm deteriorates to the point it is out-performed by the point implicit method. The effects of the viscous terms are investigated. Grid dependency questions are explored.

  18. CYP1A inhibition in fish gill filaments: A novel assay applied on pharmaceuticals and other chemicals

    Energy Technology Data Exchange (ETDEWEB)

    Beijer, Kristina; Abrahamson, Alexandra; Brunstroem, Bjoern [Department of Environmental Toxicology, Uppsala University, Norbyvaegen 18A, SE-752 36 Uppsala (Sweden); Brandt, Ingvar, E-mail: ingvar.brandt@ebc.uu.se [Department of Environmental Toxicology, Uppsala University, Norbyvaegen 18A, SE-752 36 Uppsala (Sweden)

    2010-01-31

    The gill filament 7-ethoxyresorufin O-deethylase (EROD) assay was originally developed as a biomarker for cytochrome P4501A (CYP1A) induction by Ah-receptor agonists in water. In this study, the assay was adapted to measure inhibition of CYP1A activity in fish gill filaments ex vivo. The experiments were carried out using gill arch filaments from {beta}-naphthoflavone ({beta}NF)-exposed three-spined stickleback (Gasterosteus aculeatus). Candidate CYP1A inhibitors were added to the assay buffer. Nine selected pharmaceuticals and five known or suspected CYP1A-modulating chemicals were examined with regard to their ability to reduce EROD activity in gill filaments. Ellipticine, a well characterized CYP1A inhibitor, was the most effective inhibitor of the compounds tested. At a concentration in the assay buffer of 1 {mu}M the antifungal azoles ketoconazole, miconazole and bitertanol, and the plant flavonoid acacetin reduced gill EROD activity by more than 50%, implying IC50 values below 1 {mu}M. These compounds have previously been shown to inhibit EROD activity in liver microsomes from fish and mammals at similar concentrations. The proton pump inhibitor omeprazole reduced the gill EROD activity by 39% at 10 {mu}M. It is concluded that the modified gill filament EROD assay is useful to screen for waterborne pollutants that inhibit catalytic CYP1A activity in fish gills.

  19. Accounting for the dissociating properties of organic chemicals in LCIA: An uncertainty analysis applied to micropollutants in the assessment of freshwater ecotoxicity

    Energy Technology Data Exchange (ETDEWEB)

    Morais, Sérgio Alberto, E-mail: sergioalberto.cruzmonteiro@uab.cat [SosteniPrA (UAB-IRTA-Inèdit), Institut de Ciència i Tecnologia Ambientals (ICTA), Universitat Autònoma de Barcelona - UAB, 08193 Bellaterra, Barcelona (Spain); REQUIMTE, Instituto Superior de Engenharia do Porto, Instituto Politécnico do Porto, Rua Dr. António Bernardino de Almeida, 4200-072 Porto (Portugal); Delerue-Matos, Cristina [REQUIMTE, Instituto Superior de Engenharia do Porto, Instituto Politécnico do Porto, Rua Dr. António Bernardino de Almeida, 4200-072 Porto (Portugal); Gabarrell, Xavier [SosteniPrA (UAB-IRTA-Inèdit), Institut de Ciència i Tecnologia Ambientals (ICTA), Universitat Autònoma de Barcelona - UAB, 08193 Bellaterra, Barcelona (Spain); Departament d’Enginyeria Química, Escola d’Enginyeria, Universitat Autònoma de Barcelona - UAB, 08193 Bellaterra, Barcelona (Spain)

    2013-03-15

    Highlights: ► Fate parameters of dissociating chemicals were estimated and applied to an LCIA model. ► Results were compared to the default model using non-polar partitioning regressions. ► Negligible differences were estimated for direct emissions to freshwater. ► Results were overestimated in the default model for indirect emissions. ► Sorption of the cationic fraction of organic bases was the most influential parameter. -- Abstract: In life cycle impact assessment (LCIA) models, the sorption of the ionic fraction of dissociating organic chemicals is not adequately modeled because conventional non-polar partitioning models are applied. Therefore, high uncertainties are expected when modeling the mobility, as well as the bioavailability for uptake by exposed biota and degradation, of dissociating organic chemicals. Alternative regressions that account for the ionized fraction of a molecule to estimate fate parameters were applied to the USEtox model. The most sensitive model parameters in the estimation of ecotoxicological characterization factors (CFs) of micropollutants were evaluated by Monte Carlo analysis in both the default USEtox model and the alternative approach. Negligible differences of CFs values and 95% confidence limits between the two approaches were estimated for direct emissions to the freshwater compartment; however the default USEtox model overestimates CFs and the 95% confidence limits of basic compounds up to three orders and four orders of magnitude, respectively, relatively to the alternative approach for emissions to the agricultural soil compartment. For three emission scenarios, LCIA results show that the default USEtox model overestimates freshwater ecotoxicity impacts for the emission scenarios to agricultural soil by one order of magnitude, and larger confidence limits were estimated, relatively to the alternative approach.

  20. Applying 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

  1. 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.

  2. Nicolas Lémery (1645-1715 and his Physical-chemical Theory about Different Phenomena for Earth Sciences

    Directory of Open Access Journals (Sweden)

    Cándido Manuel GARCÍA CRUZ

    2016-06-01

    Full Text Available An unabridged translation of a work of Nicolas Lémery (1645–1715 is presented for the first time in Spanish, wherein this French chemist and apothecary attempts an explanation on physical and chemical basis of several significant phenomena in Earth Sciences, such as earthquakes, subterranean fires, hurricanes, lightning and thunder. This explanation had a common cause for all the aforementioned phenomena: the processes of mineral fermentation, in this case of sulfur and iron, as a heat source, within the corpuscular theory of matter and mechanistic philosophy, and likewise it represents an interesting contribution of the influence of chemistry on the incipient development of experimental geology at the dawn of the 18th Century. 

  3. 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...

  4. Applying the Fe(III) binding property of a chemical transferrin mimetic to Ti(IV) anticancer drug design.

    Science.gov (United States)

    Parks, Timothy B; Cruz, Yahaira M; Tinoco, Arthur D

    2014-02-03

    As an endogenous serum protein binder of Ti(IV), transferrin (Tf) serves as an excellent vehicle to stabilize the hydrolysis prone metal ion and successfully transport it into cells. This transporting role is thought to be central to Ti(IV)'s anticancer function, but efforts to synthesize Ti(IV) compounds targeting transferrin have not produced a drug. Nonetheless, the Ti(IV) transferrin complex (Ti2Tf) greatly informs on a new Ti(IV)-based anticancer drug design strategy. Ti2Tf interferes with cellular uptake of Fe(III), which is particularly detrimental to cancer cells because of their higher requirement for iron. Ti(IV) compounds of chemical transferrin mimetic (cTfm) ligands were designed to facilitate Ti(IV) activity by attenuating Fe(III) intracellular levels. In having a higher affinity for Fe(III) than Ti(IV), these ligands feature the appropriate balance between stability and lability to effectively transport Ti(IV) into cancer cells, release Ti(IV) via displacement by Fe(III), and deplete the intracellular Fe(III) levels. The cTfm ligand N,N'-di(o-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid (HBED) was selected to explore the feasibility of the design strategy. Kinetic studies on the Fe(III) displacement process revealed that Ti(IV) can be transported and released into cells by HBED on a physiologically relevant time scale. Cell viability studies using A549 cancerous and MRC5 normal human lung cells and testing the cytotoxicity of HBED and its Ti(IV), Fe(III), and Ga(III) compounds demonstrate the importance of Fe(III) depletion in the proposed drug design strategy and the specificity of the strategy for Ti(IV) activity. The readily derivatized cTfm ligands demonstrate great promise for improved Ti(IV) anticancer drugs.

  5. Aqueous acidities of primary benzenesulfonamides: Quantum chemical predictions based on density functional theory and SMD.

    Science.gov (United States)

    Aidas, Kęstutis; Lanevskij, Kiril; Kubilius, Rytis; Juška, Liutauras; Petkevičius, Daumantas; Japertas, Pranas

    2015-11-05

    Aqueous pK(a) of selected primary benzenesulfonamides are predicted in a systematic manner using density functional theory methods and the SMD solvent model together with direct and proton exchange thermodynamic cycles. Some test calculations were also performed using high-level composite CBS-QB3 approach. The direct scheme generally does not yield a satisfactory agreement between calculated and measured acidities due to a severe overestimation of the Gibbs free energy changes of the gas-phase deprotonation reaction by the used exchange-correlation functionals. The relative pK(a) values calculated using proton exchange method compare to experimental data very well in both qualitative and quantitative terms, with a mean absolute error of about 0.4 pK(a) units. To achieve this accuracy, we find it mandatory to perform geometry optimization of the neutral and anionic species in the gas and solution phases separately, because different conformations are stabilized in these two cases. We have attempted to evaluate the effect of the conformer-averaged free energies in the pK(a) predictions, and the general conclusion is that this procedure is highly too costly as compared with the very small improvement we have gained.

  6. Zinc phthalocyanine thin film and chemical analyte interaction studies by density functional theory and vibrational techniques.

    Science.gov (United States)

    Saini, G S S; Singh, Sukhwinder; Kaur, Sarvpreet; Kumar, Ranjan; Sathe, Vasant; Tripathi, S K

    2009-06-03

    Thin films of zinc phthalocyanine have been deposited on KBr and glass substrates by the thermal evaporation method and characterized by the x-ray diffraction, optical, infrared and Raman techniques. The observed x-ray diffraction and infrared absorption spectra of as-deposited thin films suggest the presence of an α crystalline phase. Infrared and Raman spectra of thin films after exposure to vapours of ammonia and methanol have also been recorded. Shifts in the position of some IR and Raman bands in the spectra of exposed films have been observed. Some bands also show changes in their intensity on exposure. Increased charge on the phthalocyanine ring and out-of-plane distortion of the core due to interaction between zinc phthalocyanine and vapour molecules involving the fifth coordination site of the central metal ion may be responsible for the band shifts. Changes in the intensity of bands are interpreted in terms of the lowering of molecular symmetry from D(4h) to C(4v) due to doming of the core. Molecular parameters and Mulliken atomic charges of zinc phthalocyanine and its complexes with methanol and ammonia have been calculated from density functional theory. The binding energy of the complexes have also been calculated. Calculated values of the energy for different complexes suggest that axially coordinated vapour molecules form the most stable complex. Calculated Mulliken atomic charges show net charge transfer from vapour molecules to the phthalocyanine ring for the most stable complex.

  7. Applied Enzymology.

    Science.gov (United States)

    Manoharan, Asha; Dreisbach, Joseph H.

    1988-01-01

    Describes some examples of chemical and industrial applications of enzymes. Includes a background, a discussion of structure and reactivity, enzymes as therapeutic agents, enzyme replacement, enzymes used in diagnosis, industrial applications of enzymes, and immobilizing enzymes. Concludes that applied enzymology is an important factor in…

  8. Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of mannitol.

    Science.gov (United States)

    Moorthi, P P; Gunasekaran, S; Swaminathan, S; Ramkumaar, G R

    2015-02-25

    A collective experimental and theoretical study was conducted on the molecular structure and vibrational spectra of mannitol. The FT-IR and FT-Raman spectra of mannitol were recorded in the solid phase. The molecular geometry, vibrational frequencies, thermodynamic functions and atomic charges of mannitol in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking cc-pVDZ basis set. The complete vibrational assignments were performed on the basis of Total Energy Distribution (TED) of the vibrational modes. The UV absorption spectra of the title compound dissolved in water. Natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by GIAO methods. The first order hyperpolarizability (β0) of this novel molecular system and related properties (β, α0 and Δα) of mannitol are calculated using B3LYP/cc-pVDZ and HF/cc-pVDZ methods on the finite-field approach. By using TD-DFT calculation, electronic absorption spectra of the title compound have been predicted and a good agreement with experimental one is established. In addition, the molecular electrostatic potential (MEP) have been investigated using theoretical calculations, the calculated HOMO and LUMO energies shows that the charge transfer within the molecule.

  9. 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.

  10. 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.

  11. [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.

  12. 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.

  13. Does nitrogen saturation theory apply to unpolluted temperate forests? A test along a forest soil nitrogen gradient in Oregon

    Science.gov (United States)

    Perakis, S. S.; Sinkhorn, E. R.

    2011-12-01

    Natural gradients of soil nitrogen (N) can be used to evaluate the consequences of long-term ecosystem N enrichment, and to test the applicability of N saturation theory as a general framework for understanding ecosystem N dynamics. Temperate forest soils of the Oregon Coast Range experience low rates of atmospheric N deposition, yet display among the highest soil N accumulations ever reported worldwide. We measured plant and soil (0-1m) N stocks and natural abundance delta15N, plant production, N uptake and return in litterfall, soil gross and net N mineralization rates, and hydrologic N losses of nine Douglas-fir forests growing across an exceptionally wide soil N gradient in the Oregon Coast Range. Ecosystem N content ranged from 8,788 to 22,667 kg N/ha across sites, with highest N accumulations near the coast, and 96-98% of total ecosystem N residing in mineral soil. Ecosystem delta15N displayed a curvilinear relationship with ecosystem N content that reflected competing influences of N input from biological fixation at low-N sites and fractionating N losses at high-N sites. Simulation modeling of ecosystem N and delta15N mass balance suggest that cycles of wildfire can promote unusually high natural N accumulation by fostering early successional biological nitrogen fixation. Surface mineral soil (0 - 10 cm) N concentrations were tightly correlated to total soil N stocks to 1 m depth, and in contrast to predictions of N saturation theory, were linearly related to 10-fold variation in net N mineralization from 8 - 82 kg N/ha-yr. Net N mineralization was unrelated to soil C:N, soil texture, precipitation and temperature differences among sites. Net nitrification accounted for forest N cycles suggests that where future reductions in deposition to polluted sites do occur, symptoms of N saturation are most likely to persist where soil N content remains elevated.

  14. 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

  15. New insights into the tropospheric oxidation of isoprene: combining field measurements, laboratory studies, chemical modelling and quantum theory.

    Science.gov (United States)

    Whalley, Lisa; Stone, Daniel; Heard, Dwayne

    2014-01-01

    In this chapter we discuss some of the recent work directed at further understanding the chemistry of our atmosphere in regions of low NO x , such as forests, where there are considerable emissions of biogenic volatile organic compounds, for example reactive hydrocarbons such as isoprene. Recent field measurements have revealed some surprising results, for example that OH concentrations are measured to be considerably higher than can be understood using current chemical mechanisms. It has also not proven possible to reconcile field measurements of other species, such as oxygenated VOCs, or emission fluxes of isoprene, using current mechanisms. Several complementary approaches have been brought to bear on formulating a solution to this problem, namely field studies using state-of-the-art instrumentation, chamber studies to isolate sub-sections of the chemistry, laboratory studies to measure rate coefficients, product branching ratios and photochemical yields, the development of ever more detailed chemical mechanisms, and high quality ab initio quantum theory to calculate the energy landscape for relevant reactions and to enable the rates of formation of products and intermediates for previously unknown and unstudied reactions to be predicted. The last few years have seen significant activity in this area, with several contrasting postulates put forward to explain the experimental findings, and here we attempt to synthesise the evidence and ideas.

  16. 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.

  17. Optical excitation and electron relaxation dynamics at semiconductor surfaces: a combined approach of density functional and density matrix theory applied to the silicon (001) surface

    Energy Technology Data Exchange (ETDEWEB)

    Buecking, N.

    2007-11-05

    In this work a new theoretical formalism is introduced in order to simulate the phononinduced relaxation of a non-equilibrium distribution to equilibrium at a semiconductor surface numerically. The non-equilibrium distribution is effected by an optical excitation. The approach in this thesis is to link two conventional, but approved methods to a new, more global description: while semiconductor surfaces can be investigated accurately by density-functional theory, the dynamical processes in semiconductor heterostructures are successfully described by density matrix theory. In this work, the parameters for density-matrix theory are determined from the results of density-functional calculations. This work is organized in two parts. In Part I, the general fundamentals of the theory are elaborated, covering the fundamentals of canonical quantizations as well as the theory of density-functional and density-matrix theory in 2{sup nd} order Born approximation. While the formalism of density functional theory for structure investigation has been established for a long time and many different codes exist, the requirements for density matrix formalism concerning the geometry and the number of implemented bands exceed the usual possibilities of the existing code in this field. A special attention is therefore attributed to the development of extensions to existing formulations of this theory, where geometrical and fundamental symmetries of the structure and the equations are used. In Part II, the newly developed formalism is applied to a silicon (001)surface in a 2 x 1 reconstruction. As first step, density-functional calculations using the LDA functional are completed, from which the Kohn-Sham-wave functions and eigenvalues are used to calculate interaction matrix elements for the electron-phonon-coupling an the optical excitation. These matrix elements are determined for the optical transitions from valence to conduction bands and for electron-phonon processes inside the

  18. Oxidation of FGD-CaSO{sub 3} and effect on soil chemical properties when applied to the soil surface

    Energy Technology Data Exchange (ETDEWEB)

    Liming Chen; Cliff Ramsier; Jerry Bigham; Brian Slater; David Kost; Yong Bok Lee; Warren A. Dick [Ohio State University, Wooster, OH (United States). School of Environment and Natural Resources

    2009-07-15

    Use of high-sulfur coal for power generation in the United States requires the removal of sulfur dioxide (SO{sub 2}) produced during burning in order to meet clean air regulations. If SO{sub 2} is removed from the flue gas using a wet scrubber without forced air oxidation, much of the S product created will be sulfite (SO{sub 3}{sup 2-}). Plants take up S in the form of sulfate (SO{sub 2}{sup 2-}). Sulfite may cause damage to plant roots, especially in acid soils. For agricultural uses, it is thought that SO{sub 4}{sup 2-} in flue gas desulfurization (FGD) products must first oxidize to SO{sub 4}{sup 2-} in soils before crops are planted. However, there is little information about the oxidation of SO{sub 3}{sup 2-} in FGD product to SO{sub 4}{sup 2-} under field conditions. An FGD-CaSO{sub 3} was applied at rates of 0, 1.12, and 3.36 Mg ha{sup -1} to the surface of an agricultural soil (Wooster silt loam, Oxyaquic Fragiudalf). The SO{sub 4}{sup 2-} in the surface soil (0-10 cm) was analyzed on days 3, 7, 17, 45, and 61. The distribution of SO{sub 4}{sup 2-} and Ca in the 0-90 cm soil layer was also determined on day 61. Results indicated that SO{sub 3}{sup 2-} in the FGD-CaSO{sub 3} rapidly oxidized to SO{sub 4}{sup 2-} on the field surface during the first week and much of the SO{sub 4}{sup 2-} and Ca moved downward into the 0-50 cm soil layer during the experimental period of two months. It is safe to grow plants in soil treated with FGD-CaSO{sub 3} if the application is made at least three days to several weeks before planting. 20 refs., 6 figs., 4 tabs.

  19. Mg++ and K+ Distribution in Frog Muscle and Egg: A Disproof of the Donnan Theory of Membrane Equilibrium Applied to the Living Cells,

    Science.gov (United States)

    1979-01-01

    ELECTE! Mg++ and K+ Distribution in Frog Muscle and Egg: B A Disproof of the Donnan Theory of Membrane B Equilibrium Applied to the Living Cells GILBERT...19107 J ABSTRACT 1. We studied the equilibrium distribution of Mg** in the form of chlo- ride and pulfate at two temperatures (5* and 25°C) in frog ...vicinity of 90 jmoles/g/ fresh muscle cells. 4. We observed a similar rectilinear distribution of Mg** in frog ovarian eggs. As in muscle tissues, no major

  20. A theory of synchrony by coupling through a diffusive chemical signal

    Science.gov (United States)

    Gou, Jia; Chiang, Wei-Yin; Lai, Pik-Yin; Ward, Michael J.; Li, Yue-Xian

    2017-01-01

    We formulate and analyze oscillatory dynamics associated with a model of dynamically active, but spatially segregated, compartments that are coupled through a chemical signal that diffuses in the bulk medium between the compartments. The coupling between each compartment and the bulk is due to both feedback terms to the compartmental dynamics and flux boundary conditions at the interface between the compartment and the bulk. Our coupled model consists of dynamically active compartments located at the two ends of a 1-D bulk region of spatial extent 2 L. The dynamics in the two compartments is modeled by Sel'kov kinetics, and the signaling molecule between the two-compartments is assumed to undergo both diffusion, with diffusivity D, and first-order, linear, bulk degradation. For the resulting PDE-ODE system, we construct a symmetric steady-state solution and analyze the stability of this solution to either in-phase synchronous or anti-phase synchronous perturbations about the midline x = L. The conditions for the onset of oscillatory dynamics, as obtained from a linearization of the steady-state solution, are studied using a winding number approach. Global branches of either in-phase or anti-phase periodic solutions, and their associated stability properties, are determined numerically. For the case of a linear coupling between the compartments and the bulk, with coupling strength β, a phase diagram, in the parameter space D versus β is constructed that shows the existence of a rather wide parameter regime where stable in-phase synchronized oscillations can occur between the two compartments. By using a Floquet-based approach, this analysis with linear coupling is then extended to determine Hopf bifurcation thresholds for a periodic chain of evenly-spaced dynamically active units. Finally, we consider one particular case of a nonlinear coupling between two active compartments and the bulk. It is shown that stable in-phase and anti-phase synchronous oscillations