Applying Social Capital Theory and the Technology Acceptance ...

African Journals Online (AJOL)

Applying Social Capital Theory and the Technology Acceptance Model in information and knowledge sharing research. ... Inkanyiso: Journal of Humanities and Social Sciences ... The paper explains the components, relevance and practical applicability of the two theories to information and knowledge sharing research.

Fast and accurate covalent bond predictions using perturbation theory in chemical space

Science.gov (United States)

Chang, Kuang-Yu; von Lilienfeld, Anatole

I will discuss the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among systems of different chemical composition. We have investigated single, double, and triple bonds occurring in small sets of iso-valence-electronic molecular species with elements drawn from second to fourth rows in the p-block of the periodic table. Numerical evidence suggests that first order estimates of covalent bonding potentials can achieve chemical accuracy (within 1 kcal/mol) if the alchemical interpolation is vertical (fixed geometry) among chemical elements from third and fourth row of the periodic table. When applied to nonbonded systems of molecular dimers or solids such as III-V semiconductors, alanates, alkali halides, and transition metals, similar observations hold, enabling rapid predictions of van der Waals energies, defect energies, band-structures, crystal structures, and lattice constants.

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...

Development and application of Darwin X-ray diffraction theory for structure and chemical composition determination in multilayered crystals

International Nuclear Information System (INIS)

Wojcik, M.; Gaca, J.; Turos, A.; Strupinski, W.

2000-01-01

The method of investigation of the chemical composition for quaternary heterostructures has been developed. To this end X-ray high resolution diffractometry and RBS methods were applied. This method consists in finding a best fit between experimental diffraction pattern and theoretical one calculated, employing Darwin dynamical diffraction theory for a given model of heterostructure. This procedure was applied to determine the chemical profile in the growth direction for InGaAsP/InP superlattices that were grown by MOCVD technology on 001 InP substrate. The relations between the chemical composition of In x Ga 1-x As y P 1-y layer, its lattice parameter, optoelectronic properties and growth conditions were found. (author)

High resolution NMR theory and chemical applications

CERN Document Server

Becker, Edwin D

2012-01-01

High Resolution NMR: Theory and Chemical Applications discusses the principles and theory of nuclear magnetic resonance and how this concept is used in the chemical sciences. This book is written at an intermediate level, with mathematics used to augment verbal descriptions of the phenomena. This text pays attention to developing and interrelating four approaches - the steady state energy levels, the rotating vector picture, the density matrix, and the product operator formalism. The style of this book is based on the assumption that the reader has an acquaintance with the general principles of quantum mechanics, but no extensive background in quantum theory or proficiency in mathematics is required. This book begins with a description of the basic physics, together with a brief account of the historical development of the field. It looks at the study of NMR in liquids, including high resolution NMR in the solid state and the principles of NMR imaging and localized spectroscopy. This book is intended to assis...

A molecular theory of chemically modified electrodes with self-assembled redox polyelectrolye thin films: Reversible cyclic voltammetry

Energy Technology Data Exchange (ETDEWEB)

Tagliazucchi, Mario; Calvo, Ernesto J. [INQUIMAE, DQIAyQF Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires (Argentina); Szleifer, Igal [Department of Biomedical Engineering, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208 (United States)

2008-10-01

A molecular theory of chemically modified electrodes is applied to study redox polyelectroyte modified electrodes. The molecular approach explicitly includes the size, shape, charge distribution, and conformations of all of the molecular species in the system as well as the chemical equilibria (redox and acid-base) and intermolecular interactions. An osmium pyridine-bipyridine complex covalently bound to poly(allyl-amine) backbone (PAH-Os) adsorbed onto mercapto-propane sulfonate (MPS) thiolated gold electrode is described. The potential and electrolyte composition dependent redox and nonredox capacitance can be calculated with the molecular theory in very good agreement with voltammetric experiments under reversible conditions without the use of freely adjustable parameter. Unlike existing phenomenological models the theory links the electrochemical behavior with the structure of the polymer layer. The theory predicts a highly inhomogeneous distribution of acid-base and redox states that strongly couples with the spatial arrangement of the molecular species in the nanometric redox film. (author)

Chemical hardness and density functional theory

Indian Academy of Sciences (India)

Unknown

RALPH G PEARSON. Chemistry Department, University of California, Santa Barbara, CA 93106, USA. Abstract. The concept of chemical hardness is reviewed from a personal point of view. Keywords. Hardness; softness; hard & soft acids bases (HSAB); principle of maximum hardness. (PMH) density functional theory (DFT) ...

A density functional theory-based chemical potential equalisation

Indian Academy of Sciences (India)

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 ...

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

Directory of Open Access Journals (Sweden)

Pessôa Filho P. A.

2004-01-01

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

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.

Nonlinear Hamiltonian mechanics applied to molecular dynamics theory and computational methods for understanding molecular spectroscopy and chemical reactions

CERN Document Server

Farantos, Stavros C

2014-01-01

This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied. Vibrationally excited and reacting molecules are nonlinear dynamical systems, and thus, nonlinear mechanics is the proper theory to elucidate molecular dynamics by investigating invariant structures in phase space. Intramolecular energy transfer, and the breaking and forming of a chemical bond have now found a rigorous explanation by studying phase space structures.

Theories and Modules Applied in Islamic Counseling Practices in Malaysia.

Science.gov (United States)

Zakaria, Norazlina; Mat Akhir, Noor Shakirah

2017-04-01

Some Malaysian scholars believe that the theoretical basis and models of intervention in Islamic counseling practices in Malaysia are deficient and not eminently identified. This study investigated and describes the nature of current Islamic counseling practices including the theories and modules of Islamic counseling that are been practiced in Malaysia. This qualitative research has employed data that mainly consist of texts gathered from literatures and semi-structured interviews of 18 informants. It employed grounded theory analysis, and the result shows that most of the practitioners had applied integrated conventional counseling theories with Islamic rituals, references, interventions and ethics. Some had also applied Islamic theories and modules formulated in Malaysia such as iCBT, al-Ghazali counseling theories, Cognitive ad-Deen, KBJ, Prophetic Counseling and Asma Allah al-Husna Counseling Therapy.

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.

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.

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…

Applied systems theory

CERN Document Server

Dekkers, Rob

2017-01-01

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 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 systems and processes of ‘Applied Systems Theory’ makes it suitable for managers, engineers, students, researchers, academics and professionals from a wide range of disciplines; they can use this ‘toolbox’ for describing, analysing and designing biological, engineering and organisational systems as well as getting a better understanding of societal problems. This revised, updated and expanded second edition includes coverage of a...

Theory study of global density influence and soils chemical composition at neutron probes response

International Nuclear Information System (INIS)

Crispino, M.L.

1980-06-01

Three energy group diffusion theory is applied to calculate the thermal neutron flux through a soil-water mixture at the neutron source. The soils studies are taken from two horizons of different composition, of a representative soil of the Litoral-Mata Zone of Pernambuco State. The thermal flux is obtained taking into consideration increasing values of the water volume percent, H, and the bulk density of the soil. The cross-sections of the mixture are calculated from the chemical composition of the soils. (author)

An Inverse Kinematic Approach Using Groebner Basis Theory Applied to Gait Cycle Analysis

Science.gov (United States)

2013-03-01

AN INVERSE KINEMATIC APPROACH USING GROEBNER BASIS THEORY APPLIED TO GAIT CYCLE ANALYSIS THESIS Anum Barki AFIT-ENP-13-M-02 DEPARTMENT OF THE AIR...copyright protection in the United States. AFIT-ENP-13-M-02 AN INVERSE KINEMATIC APPROACH USING GROEBNER BASIS THEORY APPLIED TO GAIT CYCLE ANALYSIS THESIS...APPROACH USING GROEBNER BASIS THEORY APPLIED TO GAIT CYCLE ANALYSIS Anum Barki, BS Approved: Dr. Ronald F. Tuttle (Chairman) Date Dr. Kimberly Kendricks

Turbulent diffusion of chemically reacting flows: Theory and numerical simulations.

Science.gov (United States)

Elperin, T; Kleeorin, N; Liberman, M; Lipatnikov, A N; Rogachevskii, I; Yu, R

2017-11-01

The theory of turbulent diffusion of chemically reacting gaseous admixtures developed previously [T. Elperin et al., Phys. Rev. E 90, 053001 (2014)PLEEE81539-375510.1103/PhysRevE.90.053001] is generalized for large yet finite Reynolds numbers and the dependence of turbulent diffusion coefficient on two parameters, the Reynolds number and Damköhler number (which characterizes a ratio of turbulent and reaction time scales), is obtained. Three-dimensional direct numerical simulations (DNSs) of a finite-thickness reaction wave for the first-order chemical reactions propagating in forced, homogeneous, isotropic, and incompressible turbulence are performed to validate the theoretically predicted effect of chemical reactions on turbulent diffusion. It is shown that the obtained DNS results are in good agreement with the developed theory.

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.

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.

Molecular and multiscale modeling: review on the theories and applications in chemical engineering

International Nuclear Information System (INIS)

Morales M, Giovanni; Martinez R, Ramiro

2010-01-01

We call molecular modeling to the application of suitable laws in the analysis of phenomena occurred at scales less than those accounted for by the macroscopic world. Such different scales (including micro-, meso- and macro scales), can be linked and integrated in order to improve understanding and predictions of complex physical chemistry phenomena, thus originating a global or multi scale analysis. A considerable amount of chemical engineering phenomena are complex due to the interrelation among these different realms of length and time. Multi scale modeling rises as an alternative for an outstanding mathematical and conceptual representation of such phenomena. This adequate representation may help to design and optimize chemical and petrochemical processes from a microscopic point of view. Herein we present a brief introduction to both molecular and multi scale modeling methods. We also comment and examine opportunities for applying the different levels of modeling to the analysis of industrial problems. The fundamental mathematical machinery of the molecular modelling theories is presented in order to motivate the study of these new engineering tools. Finally, we show a classification of different strategies for applying multilevel analysis, illustrating various examples of each methodology.

Finding the Right Fit: Helping Students Apply Theory to Service-Learning Contexts

Science.gov (United States)

Ricke, Audrey

2018-01-01

Background: Although past studies of service-learning focus on assessing student growth, few studies address how to support students in applying theory to their service-learning experiences. Yet, the task of applying theory is a central component of critical reflections within the social sciences in higher education and often causes anxiety among…

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.

Some Consequences of Learning Theory Applied to Division of Fractions

Science.gov (United States)

Bidwell, James K.

1971-01-01

Reviews the learning theories of Robert Gagne and David Ausubel, and applies these theories to the three most common approaches to teaching division of fractions: common denominator, complex fraction, and inverse operation methods. Such analysis indicates the inverse approach should be most effective for meaningful teaching, as is verified by…

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.

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

DEFF Research Database (Denmark)

Hansen, Morten Balle; Heilesen, J. B.

In the broader context of evaluation design, this paper examines and compares pros and cons of a theory-based approach to evaluation (TBE) with the Theory-Based Stakeholder evaluation (TSE) model, introduced by Morten Balle Hansen and Evert Vedung (Hansen and Vedung 2010). While most approaches...... to 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......-model, as an alternative to traditional program theory evaluation....

Electric Dipole Theory of Chemical Synaptic Transmission

Science.gov (United States)

Wei, Ling Y.

1968-01-01

In this paper we propose that chemicals such as acetylcholine are electric dipoles which when oriented and arranged in a large array could produce an electric field strong enough to drive positive ions over the junction barrier of the post-synaptic membrane and thus initiate excitation or produce depolarization. This theory is able to explain a great number of facts such as cleft size, synaptic delay, nonregeneration, subthreshold integration, facilitation with repetition, and the calcium and magnesium effects. It also shows why and how acetylcholine could act as excitatory or inhibitory transmitters under different circumstances. Our conclusion is that the nature of synaptic transmission is essentially electrical, be it mediated by electrical or chemical transmitters. PMID:4296121

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

Science.gov (United States)

Pellegrini, Dario W.

2009-01-01

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

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

International Nuclear Information System (INIS)

Becke, Axel D.

2014-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

Becke, Axel D., E-mail: axel.becke@dal.ca [Department of Chemistry, Dalhousie University, 6274 Coburg Rd., P.O. Box 15000, Halifax, Nova Scotia B3H 4R2 (Canada)

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.

Dynamical Mean Field Approximation Applied to Quantum Field Theory

CERN Document Server

Akerlund, Oscar; Georges, Antoine; Werner, Philipp

2013-12-04

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

Influencing organizations to promote health: applying stakeholder theory.

Science.gov (United States)

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

2015-04-01

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 central in the network, the stronger the influence. As stakeholders, health promoters may use communicative, compromise, deinstitutionalization, or coercive methods through an ally or a coalition. A hypothetical case study, involving adolescent use of harmful legal products, illustrates the process of applying stakeholder theory to strategic decision making. © 2015 Society for Public Health Education.

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…

Why practitioners do (not) apply crisis communication theory in practice

OpenAIRE

Claeys, An-Sofie; Opgenhaffen, Michaël

2016-01-01

Twenty-five in-depth interviews with Belgian crisis communication practitioners were conducted to examine the gap between theory and practice. Crisis communication has become an important research area within public relations. Several studies have resulted in theories and guidelines regarding the effective use of communication during organizational crises. Unfortunately, these findings are not always put into practice. This study examines to what extent public relations practitioners apply th...

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...

Group Theory with Applications in Chemical Physics

Science.gov (United States)

Jacobs, Patrick

2005-10-01

Group Theory is an indispensable mathematical tool in many branches of chemistry and physics. This book provides a self-contained and rigorous account on the fundamentals and applications of the subject to chemical physics, assuming no prior knowledge of group theory. The first half of the book focuses on elementary topics, such as molecular and crystal symmetry, whilst the latter half is more advanced in nature. Discussions on more complex material such as space groups, projective representations, magnetic crystals and spinor bases, often omitted from introductory texts, are expertly dealt with. With the inclusion of numerous exercises and worked examples, this book will appeal to advanced undergraduates and beginning graduate students studying physical sciences and is an ideal text for use on a two-semester course. An introductory and advanced text that comprehensively covers fundamentals and applications of group theory in detail Suitable for a two-semester course with numerous worked examples and problems Includes several topics often omitted from introductory texts, such as rotation group, space groups and spinor bases

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

Directory of Open Access Journals (Sweden)

Jeffrey S. Harrison

2015-09-01

Full Text Available Objective – This article provides a brief overview of stakeholder theory, clears up some widely held misconceptions, explains the importance of examining stakeholder theory from a variety of international perspectives and how this type of research will advance management theory, and introduces the other articles in the special issue. Design/methodology/approach – Some of the foundational ideas of stakeholder theory are discussed, leading to arguments about the importance of the theory to management research, especially in an international context. Findings – Stakeholder theory is found to be a particularly useful perspective for addressing some of the important issues in business from an international perspective. It offers an opportunity to reinterpret a variety of concepts, models and phenomena across may different disciplines. Practical implications – The concepts explored in this article may be applied in many contexts, domestically and internationally, and across business disciplines as diverse as economics, public administration, finance, philosophy, marketing, law, and management. Originality/value – Research on stakeholder theory in an international context is both lacking and sorely needed. This article and the others in this special issue aim to help fill that void.

Applying Mediationist Theory to Communication about Terrorism and War.

Science.gov (United States)

Coufal, Kathy L.

2002-01-01

This introductory article to a forum on contemporary issues discusses the importance of communication in the transmission of social values and attitudes and applies mediation theory to the role of parents and teachers in assisting children to understand the images and rhetoric they encounter. (Contains 3 references.) (Author/DB)

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.

Coupled channel theory of pion--deuteron reaction applied to threshold scattering

International Nuclear Information System (INIS)

Mizutani, T.; Koltun, D.S.

1977-01-01

Scattering and absorption of pions by a nuclear target are treated together in a coupled channel theory. The theory is developed explicitly for the problem of pion scattering and absorption by a deuteron. The equations are presented in terms of the integral equations of three-body scattering theory. The method is then applied in an approximate from to calculate the contribution of pion absorption to the scattering length for pion--deuteron scattering. The sensitivity of the calculated results to the model assumptions and approximations is investigated

Applying organizational behavior theory to primary care.

Science.gov (United States)

Mullangi, Samyukta; Saint, Sanjay

2017-03-01

Addressing the mounting primary care shortage in the United States has been a focus of educators and policy makers, especially with the passage of the Affordable Care Act in 2010 and the Medicare Access and CHIP Reauthorization Act in 2015, placing increased pressure on the system. The Association of American Medical Colleges recently projected a shortage of as many as 65,000 primary care physicians by 2025, in part because fewer than 20% of medical students are picking primary care for a career. We examined the issue of attracting medical students to primary care through the lens of organizational behavior theory. Assuming there are reasons other than lower income potential for why students are inclined against primary care, we applied various principles of the Herzberg 2-factor theory to reimagine the operational flow and design of primary care. We conclude by proposing several solutions to enrich the job, such as decreasing documentation requirements, reducing the emphasis on specialty consultations, and elevating physicians to a supervisory role.

Variational transition state theory

International Nuclear Information System (INIS)

Truhlar, D.G.

1986-01-01

This project is concerned with the development and applications of generalized transition state theory and multidimensional tunneling approximations to chemical reaction rates. They have developed and implemented several practical versions of variational transition state theory (VTST), namely canonical variational theory (CVT), improved canonical variational theory (ICVT), and microcanonical variational theory (μVT). They have also developed and implemented several accurate multidimensional semiclassical tunneling approximations, the most accurate of which are the small-curvature semiclassical adiabatic (SCSA), large-curvature version-3 (LC3), and least-action (LA) approximations. They have applied the methods to thermal rate constants, using transmission coefficients based on ground-state tunneling, and they have also presented and applied adiabatic and diabatic extensions to calculated rate constants for vibrationally excited reactants. Their general goal is to develop accurate methods for calculating chemical reaction rate constants that remain practical even for reasonably complicated molecules. The approximations mentioned above yield rate constants for systems whose potential energy surface is known or assumed. Thus a second, equally important aspect of their work is the determination or modeling, semi-empirically and/or from electronic structure calculations, of potential energy surfaces

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…

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

Science.gov (United States)

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

2012-01-01

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

Kinetics of chemical reactions initiated by hot atoms

International Nuclear Information System (INIS)

Firsova, L.P.

1977-01-01

Modern ideas about kinetics of chemical reactions of hot atoms are generalized. The main points of the phenomenological theories (''kinetic theory'' of Wolfgang-Estrup hot reactions and the theory of ''reactions integral probability'' of Porter) are given. Physico-chemical models of elastic and non-elastic collisions are considered which are used in solving Boltzmann integro-differential equations and stochastic equations in the Porter theory. The principal formulas are given describing probabilities or yields of chemical reactions, initiated with hot atoms, depending on the distribution functions of hot particles with respect to energy. Briefly described are the techniques and the results of applying the phenomenological theories for interpretation of the experimental data obtained during nuclear reactions with hot atoms, photochemical investigations, etc. 96 references are given

Bridging Theory and Practice in an Applied Retail Track

Science.gov (United States)

Lange, Fredrik; Rosengren, Sara; Colliander, Jonas; Hernant, Mikael; Liljedal, Karina T.

2018-01-01

In this article, we present an educational approach that bridges theory and practice: an applied retail track. The track has been co-created by faculty and 10 partnering retail companies and runs in parallel with traditional courses during a 3-year bachelor's degree program in retail management. The underlying pedagogical concept is to move retail…

The Theory of Thermodynamics for Chemical Reactions in Dispersed Heterogeneous Systems

Science.gov (United States)

Yongqiang; Baojiao; Jianfeng

1997-07-01

In this paper, the expressions of Gibbs energy change, enthalpy change, entropy change, and equilibrium constant for chemical reactions in dispersed heterogeneous systems are derived using classical thermodynamics theory. The thermodynamical relations for the same reaction system between the dispersed and the block state are also derived. The effects of degree of dispersion on thermodynamical properties, reaction directions, and chemical equilibria are discussed. The results show that the present equation of thermodynamics for chemical reactions is only a special case of the above-mentioned formulas and that the effect of the dispersity of a heterogeneous system on the chemical reaction obeys the Le Chatelier principle of movement of equilibria.

THE RELEVANCE OF DUESENBERRY CONSUMPTION THEORY! AN APPLIED CASE TO LATIN AMERICA

OpenAIRE

Parada Corrales, Jairo; Bacca Mejia, William

2009-01-01

In this paper we examine the to-date relevance of Duesenberry's Consumption Theory through an applied case to four economies in Latin America: Mexico, Brazil, Argentina and Colombia. Using annual time series of these countries we show that some empirical evidence of Duesenberry's theory still holds and should not be discarded in modern macroeconomics as it has happened in regular macro text books in mainstream economics. Duesenberry's theory includes important institutional factors that canno...

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

Science.gov (United States)

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

2007-01-01

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

Applying Differential Coercion and Social Support Theory to Intimate Partner Violence.

Science.gov (United States)

Zavala, Egbert; Kurtz, Don L

2017-09-01

A review of the current body of literature on intimate partner violence (IPV) shows that the most common theories used to explain this public health issue are social learning theory, a general theory of crime, general strain theory, or a combination of these perspectives. Other criminological theories have received less empirical attention. Therefore, the purpose of this study is to apply Differential Coercion and Social Support (DCSS) theory to test its capability to explain IPV. Data collected from two public universities ( N = 492) shows that three out of four measures of coercion (i.e., physical abuse, emotional abuse, and anticipated strain) predicted IPV perpetration, whereas social support was not found to be significant. Only two social-psychological deficits (anger and self-control) were found to be positive and significant in predicting IPV. Results, as well as the study's limitations and suggestions for future research, are discussed.

Phase transitions at finite chemical potential in grand unified theories

International Nuclear Information System (INIS)

Bailin, D.; Love, A.

1984-01-01

We discuss the circumstances in which non-zero chemical potentials might prevent symmetry restoration in phase transitions in the early universe at grand unification or partial unification scales. The general arguments are illustrated by consideration of SO(10) and SU(5) grand unified theories. (orig.)

Chemical vapor deposition: A technique for applying protective coatings

Energy Technology Data Exchange (ETDEWEB)

Wallace, T.C. Sr.; Bowman, M.G.

1979-01-01

Chemical vapor deposition is discussed as a technique for applying coatings for materials protection in energy systems. The fundamentals of the process are emphasized in order to establish a basis for understanding the relative advantages and limitations of the technique. Several examples of the successful application of CVD coating are described. 31 refs., and 18 figs.

Information theory of molecular systems

CERN Document Server

Nalewajski, Roman F

2006-01-01

As well as providing a unified outlook on physics, Information Theory (IT) has numerous applications in chemistry and biology owing to its ability to provide a measure of the entropy/information contained within probability distributions and criteria of their information ""distance"" (similarity) and independence. Information Theory of Molecular Systems applies standard IT to classical problems in the theory of electronic structure and chemical reactivity. The book starts by introducing the basic concepts of modern electronic structure/reactivity theory based upon the Density Functional Theory

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.

Applying circular economy innovation theory in business process modeling and analysis

Science.gov (United States)

Popa, V.; Popa, L.

2017-08-01

The overall aim of this paper is to develop a new conceptual framework for business process modeling and analysis using circular economy innovative theory as a source for business knowledge management. The last part of the paper presents an author’s proposed basic structure for a new business models applying circular economy innovation theories. For people working on new innovative business models in the field of the circular economy this paper provides new ideas for clustering their concepts.

Identifying and applying psychological theory to setting and achieving rehabilitation goals.

Science.gov (United States)

Scobbie, Lesley; Wyke, Sally; Dixon, Diane

2009-04-01

Goal setting is considered to be a fundamental part of rehabilitation; however, theories of behaviour change relevant to goal-setting practice have not been comprehensively reviewed. (i) To identify and discuss specific theories of behaviour change relevant to goal-setting practice in the rehabilitation setting. (ii) To identify 'candidate' theories that that offer most potential to inform clinical practice. The rehabilitation and self-management literature was systematically searched to identify review papers or empirical studies that proposed a specific theory of behaviour change relevant to setting and/or achieving goals in a clinical context. Data from included papers were extracted under the headings of: key constructs, clinical application and empirical support. Twenty-four papers were included in the review which proposed a total of five theories: (i) social cognitive theory, (ii) goal setting theory, (iii) health action process approach, (iv) proactive coping theory, and (v) the self-regulatory model of illness behaviour. The first three of these theories demonstrated most potential to inform clinical practice, on the basis of their capacity to inform interventions that resulted in improved patient outcomes. Social cognitive theory, goal setting theory and the health action process approach are theories of behaviour change that can inform clinicians in the process of setting and achieving goals in the rehabilitation setting. Overlapping constructs within these theories have been identified, and can be applied in clinical practice through the development and evaluation of a goal-setting practice framework.

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.

Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory.

Science.gov (United States)

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

2017-05-31

In this work we establish a new temperature dependent procedure within the grand canonical ensemble, to avoid the Dirac delta function exhibited by some of the second order chemical reactivity descriptors based on density functional theory, at a temperature of 0 K. Through the definition of a local chemical potential designed to integrate to the global temperature dependent electronic chemical potential, the local chemical hardness is expressed in terms of the derivative of this local chemical potential with respect to the average number of electrons. For the three-ground-states ensemble model, this local hardness contains a term that is equal to the one intuitively proposed by Meneses, Tiznado, Contreras and Fuentealba, which integrates to the global hardness given by the difference in the first ionization potential, I, and the electron affinity, A, at any temperature. However, in the present approach one finds an additional temperature-dependent term that introduces changes at the local level and integrates to zero. Additionally, a τ-hard dual descriptor and a τ-soft dual descriptor given in terms of the product of the global hardness and the global softness multiplied by the dual descriptor, respectively, are derived. Since all these reactivity indices are given by expressions composed of terms that correspond to products of the global properties multiplied by the electrophilic or nucleophilic Fukui functions, they may be useful for studying and comparing equivalent sites in different chemical environments.

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)

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

Science.gov (United States)

Blackard, Tricia; Puchner, Laurel; Reeves, Alison

2014-01-01

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

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...

Action learning in virtual higher education: applying leadership theory.

Science.gov (United States)

Curtin, Joseph

2016-05-03

This paper reports the historical foundation of Northeastern University's course, LDR 6100: Developing Your Leadership Capability, a partial literature review of action learning (AL) and virtual action learning (VAL), a course methodology of LDR 6100 requiring students to apply leadership perspectives using VAL as instructed by the author, questionnaire and survey results of students who evaluated the effectiveness of their application of leadership theories using VAL and insights believed to have been gained by the author administering VAL. Findings indicate most students thought applying leadership perspectives using AL was better than considering leadership perspectives not using AL. In addition as implemented in LDR 6100, more students evaluated VAL positively than did those who assessed VAL negatively.

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.

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

Science.gov (United States)

Olden, Peter C

2006-01-01

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

A transformation theory of stochastic evolution in Red Moon methodology to time evolution of chemical reaction process in the full atomistic system.

Science.gov (United States)

Suzuki, Yuichi; Nagaoka, Masataka

2017-05-28

Atomistic information of a whole chemical reaction system, e.g., instantaneous microscopic molecular structures and orientations, offers important and deeper insight into clearly understanding unknown chemical phenomena. In accordance with the progress of a number of simultaneous chemical reactions, the Red Moon method (a hybrid Monte Carlo/molecular dynamics reaction method) is capable of simulating atomistically the chemical reaction process from an initial state to the final one of complex chemical reaction systems. In the present study, we have proposed a transformation theory to interpret the chemical reaction process of the Red Moon methodology as the time evolution process in harmony with the chemical kinetics. For the demonstration of the theory, we have chosen the gas reaction system in which the reversible second-order reaction H 2 + I 2  ⇌ 2HI occurs. First, the chemical reaction process was simulated from the initial configurational arrangement containing a number of H 2 and I 2 molecules, each at 300 K, 500 K, and 700 K. To reproduce the chemical equilibrium for the system, the collision frequencies for the reactions were taken into consideration in the theoretical treatment. As a result, the calculated equilibrium concentrations [H 2 ] eq and equilibrium constants K eq at all the temperatures were in good agreement with their corresponding experimental values. Further, we applied the theoretical treatment for the time transformation to the system and have shown that the calculated half-life τ's of [H 2 ] reproduce very well the analytical ones at all the temperatures. It is, therefore, concluded that the application of the present theoretical treatment with the Red Moon method makes it possible to analyze reasonably the time evolution of complex chemical reaction systems to chemical equilibrium at the atomistic level.

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

Energy Technology Data Exchange (ETDEWEB)

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

2014-11-15

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

Conjugate Image Theory Applied on Capacitive Wireless Power Transfer

OpenAIRE

Ben Minnaert; Nobby Stevens

2017-01-01

Wireless power transfer using a magnetic field through inductive coupling is steadily entering the market in a broad range of applications. However, for certain applications, capacitive wireless power transfer using electric coupling might be preferable. In order to obtain a maximum power transfer efficiency, an optimal compensation network must be designed at the input and output ports of the capacitive wireless link. In this work, the conjugate image theory is applied to determine this opti...

Simulating Chemical Kinetics Without Differential Equations: A Quantitative Theory Based on Chemical Pathways.

Science.gov (United States)

Bai, Shirong; Skodje, Rex T

2017-08-17

A new approach is presented for simulating the time-evolution of chemically reactive systems. This method provides an alternative to conventional modeling of mass-action kinetics that involves solving differential equations for the species concentrations. The method presented here avoids the need to solve the rate equations by switching to a representation based on chemical pathways. In the Sum Over Histories Representation (or SOHR) method, any time-dependent kinetic observable, such as concentration, is written as a linear combination of probabilities for chemical pathways leading to a desired outcome. In this work, an iterative method is introduced that allows the time-dependent pathway probabilities to be generated from a knowledge of the elementary rate coefficients, thus avoiding the pitfalls involved in solving the differential equations of kinetics. The method is successfully applied to the model Lotka-Volterra system and to a realistic H 2 combustion model.

Applying Social Cognitive Theory in Coaching Athletes: The Power of Positive Role Models

Science.gov (United States)

Connolly, Graeme J.

2017-01-01

The purpose of this article is to help coaches apply specific principles of psychology to the coaching process. More specifically, the work of Albert Bandura and his social cognitive theory form the basis for the article. This article begins with a brief overview of Bandura's social cognitive theory. It then examines four types of behaviors worthy…

Multisided Media Markets: Applying the Theory of Multisided Markets to Media Markets

OpenAIRE

Nadine Lindstädt

2009-01-01

Media markets recently have been identified as multisided markets. The application of the theory of multisided markets provides a better understanding of such markets. It enriched the hitherto economic approach and led to new insights and perspectives especially for the antitrust authorities when evaluating competition constraints and mergers. This paper reviews the theory of multisided markets and subsequently applies it to media markets. Finally the paper draws attention to the new perspect...

Chemical shift of neutron resonances and some ideas on neutron resonances and scattering theory

International Nuclear Information System (INIS)

Ignatovich, V.K.; )

2002-01-01

The dependence of positions of neutron resonances in nuclei in condensed matter on chemical environment is considered. A possibility of theoretical description of neutron resonances, different from R-matrix theory is investigated. Some contradictions of standard scattering theory are discussed and a new approach without these contradictions is formulated [ru

Applying the Theory of Contraints to Supply Chain Management

OpenAIRE

Simatupang, Togar Mangihut; Sandroto, Indah Victoria

2004-01-01

Supply chain management among independent firms often provide larger benefits form effectively satisfying customer needs and wants than working in isolation. However, many improvement initiatives often end up with devastating effects on supply chain performance. Part of the reason is sub-optimisation among the chain members resulting form a lack of awareness about the importance of the perspective of the supply chain as a whole and the existence of constraint(s). This paper applies the Theory...

Second Person Singular Address Forms in Caleno Spanish: Applying a Theory of Language Regard

Science.gov (United States)

Newall, Gregory M.

2012-01-01

Language regard is defined as the opinions and norms that speakers have about language. In this dissertation, a theory of language regard is applied to variation in second-person singular address forms in Cali Colombian Spanish (["tuteo," "voseo", and "ustedeo" ]). This theory claims that language production and…

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

International Nuclear Information System (INIS)

1987-12-01

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

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.

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

Energy Technology Data Exchange (ETDEWEB)

Greene, Samuel M., E-mail: samuel.greene@chem.ox.ac.uk; Shan, Xiao, E-mail: xiao.shan@chem.ox.ac.uk; Clary, David C., E-mail: david.clary@chem.ox.ac.u [Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ (United Kingdom)

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.

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.

Superconductivity theory applied to the periodic table of the elements

International Nuclear Information System (INIS)

Elifritz, T.L.

1994-01-01

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 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

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.

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. © 2016 The Author(s).

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.

Addressing dysfunctional relations among healthcare teams: improving team cooperation through applied organizational theories.

Science.gov (United States)

Horwitz, Sujin K; Horwitz, Irwin B; Barshes, Neal R

2011-01-01

Previous research has demonstrated that communication failure and interpersonal conflicts are significant impediments among health-care teams to assess complex information and engage in the meaningful collaboration necessary for optimizing patient care. Despite the prolific research on the role of effective teamwork in accomplishing complex tasks, such findings have been traditionally applied to business organizations and not medical contexts. This chapter, therefore, reviews and applies four theories from the fields of organizational behavior (OB) and organization development (OD) as potential means for improving team interaction in health-care contexts. This study is unique in its approach as it addresses the long-standing problems that exist in team communication and cooperation in health-care teams by applying well-established theories from the organizational literature. The utilization and application of the theoretical constructs discussed in this work offer valuable means by which the efficacy of team work can be greatly improved in health-care organizations.

Applying Game Theory in 802.11 Wireless Networks

Directory of Open Access Journals (Sweden)

Tomas Cuzanauskas

2015-07-01

Full Text Available IEEE 802.11 is one of the most popular wireless technologies in recent days. Due to easiness of adaption and relatively low cost the demand for IEEE 802.11 devices is increasing exponentially. IEEE works in two bands 2.4 GHz and 5 GHz, these bands are known as ISM band. The unlicensed bands are managed by authority which set simple rules to follow when using unlicensed bands, the rules includes requirements as maximum power, out-of-band emissions control as well as interference mitigation. However these rules became outdated as IEEE 802.11 technology is emerging and evolving in hours the rules aren’t well suited for current capabilities of IEEE 802.11 devices. In this article we present game theory based algorithm for IEEE 802.11 wireless devices, we will show that by using game theory it’s possible to achieve better usage of unlicensed spectrum as well as partially decline CSMA/CA. Finally by using this approach we might relax the currently applied maximum power rules for ISM bands, which enable IEEE 802.11 to work on longer distance and have better propagation characteristics.

The Emergence of Organizational Fit: Applying Configuration Theory to the Snohomish County (WA) Emergency Operations Center

Science.gov (United States)

2016-03-01

Oaks, CA: Sage, 2001), 2. 30 Donaldson, “The Contingency Theory of Organizational Design,” 22. 18 theory emphasizes the necessity of fit,31 but it...ORGANIZATIONAL FIT: APPLYING CONFIGURATION THEORY TO THE SNOHOMISH COUNTY (WA) EMERGENCY OPERATIONS CENTER by Jason M. Biermann March 2016...CONFIGURATION THEORY TO THE SNOHOMISH COUNTY (WA) EMERGENCY OPERATIONS CENTER 5. FUNDING NUMBERS 6. AUTHOR(S) Jason M. Biermann 7. PERFORMING

Molecular codes in biological and chemical reaction networks.

Directory of Open Access Journals (Sweden)

Dennis Görlich

Full Text Available Shannon's theory of communication has been very successfully applied for the analysis of biological information. However, the theory neglects semantic and pragmatic aspects and thus cannot directly be applied to distinguish between (bio- chemical systems able to process "meaningful" information from those that do not. Here, we present a formal method to assess a system's semantic capacity by analyzing a reaction network's capability to implement molecular codes. We analyzed models of chemical systems (martian atmosphere chemistry and various combustion chemistries, biochemical systems (gene expression, gene translation, and phosphorylation signaling cascades, an artificial chemistry, and random reaction networks. Our study suggests that different chemical systems possess different semantic capacities. No semantic capacity was found in the model of the martian atmosphere chemistry, the studied combustion chemistries, and highly connected random networks, i.e. with these chemistries molecular codes cannot be implemented. High semantic capacity was found in the studied biochemical systems and in random reaction networks where the number of second order reactions is twice the number of species. We conclude that our approach can be applied to evaluate the information processing capabilities of a chemical system and may thus be a useful tool to understand the origin and evolution of meaningful information, e.g. in the context of the origin of life.

Hypothalamic digoxin, hemispheric chemical dominance, and the tridosha theory.

Science.gov (United States)

Kurup, Ravi Kumar; Kurup, Parameswara Achutha

2003-05-01

Ayurveda, the traditional Indian System of Medicine, deals with the theory of the three tridosha states (both physical and psychological): Vata, Pitta, and Kapha. They are the three major human constitutional types that both depend on psychological and physical characteristics. The Pitta state is described as a critical, discriminative, and rational psychological state of mind, while the Kapha state is described as being dominant for emotional stimuli. The Vata state is an intermediate unstable shifting state. The Pitta types are of average height and built with well developed musculature. The Vata types are thin individuals with low body mass index. The Kapha types are short stocky individuals that tend toward obesity, and who are sedentary. The study assessed the biochemical differences between right hemispheric dominant, bihemispheric dominant, and left hemispheric dominant individuals, and then compared this with the patterns obtained in the Vata, Pitta, and Kapha states. The isoprenoid metabolites (digoxin, dolichol, and ubiquinone), glycoconjugate metabolism, free radical metabolism, and the RBC membrane composition were studied. The hemispheric chemical dominance in various systemic diseases and psychological states was also investigated. The results showed that right hemispheric chemically dominant/Kapha state had elevated digoxin levels, increased free radical production and reduced scavenging, increased tryptophan catabolites and reduced tyrosine catabolites, increased glycoconjugate levels and increased cholesterol: phospholipid ratio of RBC membranes. Left hemispheric chemically dominant/Pitta states had the opposite biochemical patterns. The patterns were normal or intermediate in the bihemispheric chemically dominant/Vata state. This pattern could be correlated with various systemic and neuropsychiatric diseases and personality traits. Right hemispheric chemical dominance/Kapha state represents a hyperdigoxinemic state with membrane sodium

Continuous neutron slowing down theory applied to resonances

International Nuclear Information System (INIS)

Segev, M.

1977-01-01

Neutronic formalisms that discretize the neutron slowing down equations in large numerical intervals currently account for the bulk effect of resonances in a given interval by the narrow resonance approximation (NRA). The NRA reduces the original problem to an efficient numerical formalism through two assumptions: resonance narrowness with respect to the scattering bands in the slowing down equations and resonance narrowness with respect to the numerical intervals. Resonances at low energies are narrow neither with respect to the slowing down ranges nor with respect to the numerical intervals, which are usually of a fixed lethargy width. Thus, there are resonances to which the NRA is not applicable. To stay away from the NRA, the continuous slowing down (CSD) theory of Stacey was invoked. The theory is based on a linear expansion in lethargy of the collision density in integrals of the slowing down equations and had notable success in various problems. Applying CSD theory to the assessment of bulk resonance effects raises the problem of obtaining efficient quadratures for integrals involved in the definition of the so-called ''moderating parameter.'' The problem was solved by two approximations: (a) the integrals were simplified through a rationale, such that the correct integrals were reproduced for very narrow or very wide resonances, and (b) the temperature-broadened resonant line shapes were replaced by nonbroadened line shapes to enable analytical integration. The replacement was made in such a way that the integrated capture and scattering probabilities in each resonance were preserved. The resulting formalism is more accurate than the narrow-resonance formalisms and is equally as efficient

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…

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.

Chemical theory and modelling through density across length scales

International Nuclear Information System (INIS)

Ghosh, Swapan K.

2016-01-01

One of the concepts that has played a major role in the conceptual as well as computational developments covering all the length scales of interest in a number of areas of chemistry, physics, chemical engineering and materials science is the concept of single-particle density. Density functional theory has been a versatile tool for the description of many-particle systems across length scales. Thus, in the microscopic length scale, an electron density based description has played a major role in providing a deeper understanding of chemical binding in atoms, molecules and solids. Density concept has been used in the form of single particle number density in the intermediate mesoscopic length scale to obtain an appropriate picture of the equilibrium and dynamical processes, dealing with a wide class of problems involving interfacial science and soft condensed matter. In the macroscopic length scale, however, matter is usually treated as a continuous medium and a description using local mass density, energy density and other related property density functions has been found to be quite appropriate. The basic ideas underlying the versatile uses of the concept of density in the theory and modelling of materials and phenomena, as visualized across length scales, along with selected illustrative applications to some recent areas of research on hydrogen energy, soft matter, nucleation phenomena, isotope separation, and separation of mixture in condensed phase, will form the subject matter of the talk. (author)

Study of Applying Cognitive Linguistic Theory into Japanese Grammar Teaching——Taking Causative Sentence as an Example

Institute of Scientific and Technical Information of China (English)

Zhang Yu[1

2016-01-01

The traditional Japanese grammar teaching often only pays attention to the interpretation of syntax and the integrity of grammar structure. This violates the cultivation of communicative competence, and is not in conformity with the society’s requirements of applied foreign language talents. Cognitive linguistics theory, which links language form with semantic concept, reveals the internal relation of man’s thinking and language. If we can subtly apply cognitive linguistic theory into Japanese grammar teaching to explore the cognitive process in the speakers’ brain while expressing, we can get a good understanding of diffi cult points and “special case”. This paper explores the introductory methods and efficacy of the cognitive linguistics theory applied in Japanese grammar teaching method, by lecturing causative sentences an example.

ICOM-ICTOP 14 October 2015 Workshop : Applying Global Theory to Local Practice

NARCIS (Netherlands)

Ariese, C.E.; Con, Aguilar E.O.; Martin, J.A.

2015-01-01

This workshop is connected to the presentation ‘Transforming global theory to local practice: Case studies from museums and education in the Caribbean’ and provides a practical and creative exercise for participants. The objective of the workshop is to support participants in exploring how to apply

Prevention of sexual harassment in the medical setting applying Inoculation Theory.

Science.gov (United States)

Matusitz, Jonathan; Breen, Gerald Mark

2005-01-01

This paper is an examination of how Inoculation Theory can be applied in the prevention of sexual harassment in the medical setting. The basic tenet of the theory is the study of the processes through which we withstand and oppose attitude transformation during social interactions that may influence or change our attitudes. More importantly, this paper analyzes sexual harassment as a pervasive phenomenon in the medical setting. As such, it defines what sexual harassment is, explains the prevalence of sexual harassment between the physician and the patient, describes some of the general studies conducted in medical settings, provides a case scenario of doctor-patient sexual harassment, and identifies some key consequences to doctors, patients, and society.

Applying theory-driven approaches to understanding and modifying clinicians' behavior: what do we know?

Science.gov (United States)

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

2007-03-01

Despite major recent research advances, large gaps exist between accepted mental health knowledge and clinicians' real-world practices. Although hundreds of studies have successfully utilized basic behavioral science theories to understand, predict, and change patients' health behaviors, the extent to which these theories-most notably the theory of reasoned action (TRA) and its extension, the theory of planned behavior (TPB)-have been applied to understand and change clinician behavior is unclear. This article reviews the application of theory-driven approaches to understanding and changing clinician behaviors. MEDLINE and PsycINFO databases were searched, along with bibliographies, textbooks on health behavior or public health, and references from experts, to find article titles that describe theory-driven approaches (TRA or TPB) to understanding and modifying health professionals' behavior. A total of 19 articles that detailed 20 studies described the use of TRA or TPB and clinicians' behavior. Eight articles describe the use of TRA or TPB with physicians, four relate to nurses, three relate to pharmacists, and two relate to health workers. Only two articles applied TRA or TPB to mental health clinicians. The body of work shows that different constructs of TRA or TPB predict intentions and behavior among different groups of clinicians and for different behaviors and guidelines. The number of studies on this topic is extremely limited, but they offer a rationale and a direction for future research as well as a theoretical basis for increasing the specificity and efficiency of clinician-targeted interventions.

Application of elasticity theory at Sandia Labortories

International Nuclear Information System (INIS)

Davison, L.

1975-01-01

Examples are given of the application of linear elasticity theory to the solution of practical problems encountered at Sandia Laboratories. It is being applied to a very broad range of problems: those in one, two, and three spatial dimensions, some involving static and some dynamic response, to materials having isotropic and anisotropic symmetry, to homogeneous and inhomogeneous bodies, etc. Various extensions of the theory to include electric, magnetic and thermal effects, to account for material microstructure, for radiation and spall damage, chemical reactions, and other phenomena have been developed and/or applied. In some applications linear elasticity represents the physics of a problem well and is the theory of choice. In others the theory was used because it lent insight into a larger problem that was also attacked by means of other theories and/or experiment, and in some cases it serves as a part of a more encompassing theory

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...

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

International Nuclear Information System (INIS)

Stover, B.J.; Wrenn, M.E.; Jee, W.S.S.; Atherton, D.R.

1986-01-01

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

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

International Nuclear Information System (INIS)

1995-01-01

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

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…

New conception in the theory of chemical bonding; the role of core and valence atomic orbitals in formation of chemical bonds

International Nuclear Information System (INIS)

Kostikova, G.P.; Kostikov, Yu.P.; Korol'kov, D.V.

1986-01-01

An analysis of x-ray photoelectron spectra leads to a simple and consistent conception in the theory of chemical bonding, which satisfies (unlike the simple MO-LCAO theory) the virial theorem and defines the roles of the core and valence atomic orbitals in the formation of chemical bonds. Its essence is clear from the foregoing: the exothermic effects of the formation of complexes are caused by the lowering of the energies of the core levels of the central atoms with simultaneous small changes in the energies of the core levels of the ligands despite the significant destabilization of the delocalized valence MO's in comparison to the orbital energies of the corresponding free atoms. In order to confirm these ideas, they recorded the x-ray photoelectron spectra of the valence region and the inner levels of single-crystal silicon carbide, silicon, and graphite

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.

Solved and unsolved problems of chemical graph theory

International Nuclear Information System (INIS)

Trinajstic, N.; Klein, D.J.; Randic, M.

1986-01-01

The development of several novel graph theoretical concepts and their applications in different branches of chemistry are reviewed. After a few introductory remarks they follow with an outline of selected important graph theoretical invariants, introducing some new results and indicating some open problems. They continue with discussing the problem of graph characterization and construction of graphs of chemical interest, with a particular emphasis on large systems. Finally they consider various problems and difficulties associated with special subgraphs, including subgraphs representing Kekule valence structures. The paper ends with a brief review of structure-property and structure-activity correlations, the topic which is one of prime motivations for application of graph theory to chemistry

Applying chemical engineering concepts to non-thermal plasma reactors

Science.gov (United States)

Pedro AFFONSO, NOBREGA; Alain, GAUNAND; Vandad, ROHANI; François, CAUNEAU; Laurent, FULCHERI

2018-06-01

Process scale-up remains a considerable challenge for environmental applications of non-thermal plasmas. Undersanding the impact of reactor hydrodynamics in the performance of the process is a key step to overcome this challenge. In this work, we apply chemical engineering concepts to analyse the impact that different non-thermal plasma reactor configurations and regimes, such as laminar or plug flow, may have on the reactor performance. We do this in the particular context of the removal of pollutants by non-thermal plasmas, for which a simplified model is available. We generalise this model to different reactor configurations and, under certain hypotheses, we show that a reactor in the laminar regime may have a behaviour significantly different from one in the plug flow regime, often assumed in the non-thermal plasma literature. On the other hand, we show that a packed-bed reactor behaves very similarly to one in the plug flow regime. Beyond those results, the reader will find in this work a quick introduction to chemical reaction engineering concepts.

Tutorial - applying extreme value theory to characterize food-processing systems

DEFF Research Database (Denmark)

Skou, Peter Bæk; Holroyd, Stephen E.; van der Berg, Franciscus Winfried J

2017-01-01

This tutorial presents extreme value theory (EVT) as an analytical tool in process characterization and shows its potential to describe production performance, eg, across different factories, via reliable estimates of the frequency and scale of extreme events. Two alternative EVT methods...... are discussed: point over threshold and block maxima. We illustrate the theoretical framework for EVT by process data from two different examples from the food-processing industry. Finally, we discuss limitations, decisions, and possibilities when applying EVT for process data....

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

Digital linear control theory applied to automatic stepsize control in electrical circuit simulation

NARCIS (Netherlands)

Verhoeven, A.; Beelen, T.G.J.; Hautus, M.L.J.; Maten, ter E.J.W.; Di Bucchianico, A.; Mattheij, R.M.M.; Peletier, M.A.

2006-01-01

Adaptive stepsize control is used to control the local errors of the numerical solution. For optimization purposes smoother stepsize controllers are wanted, such that the errors and stepsizes also behave smoothly. We consider approaches from digital linear control theory applied to multistep

Digital linear control theory applied to automatic stepsize control in electrical circuit simulation

NARCIS (Netherlands)

Verhoeven, A.; Beelen, T.G.J.; Hautus, M.L.J.; Maten, ter E.J.W.

2005-01-01

Adaptive stepsize control is used to control the local errors of the numerical solution. For optimization purposes smoother stepsize controllers are wanted, such that the errors and stepsizes also behave smoothly. We consider approaches from digital linear control theory applied to multistep

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…

Chemical applications of molecular quantum theory

International Nuclear Information System (INIS)

Ungemach, S.R.

1977-09-01

Molecular systems of chemical interest are investigated with the aid of molecular quantum theory. The self-consistent field (SCF) method is used to predict the molecular structures of ClF 2 , ClF 4 and Cl 3 radicals, and the ions ClF 2 + , ClF 2 - , ClF 4 + and ClF 4 - . The ClF 2 and Cl 3 radicals are predicted to be bent with bond angles of 145.2 0 and 158.6 0 , respectively, while the ions ClF 2 + and ClF 2 - are predicted to be bent with a bond angle of 97.4 0 and linear, respectively. The geometry predictions for the ClF 4 radical and the ClF 4 + ion are found to be notably basis set dependent. The ClF 4 - ion is predicted to be square-planar. Multi-configuration self-consistent field (MCSCF) calculations have yielded the dipole moment function for the 1 sigma + state of HI, which qualitatively confirms the experimental finding that the dipole derivative at R/sub e/ is negative. The 2 sigma + F + H 2 potential energy surface is studied extensively with the configuration interaction (CI) method. The most complete calculations yield an activation energy of 2.74 kcal/mole and an exothermicity of 30.0 kcal/mole. The production of a potential energy surface of ''chemical accuracy'' for this system is found to be more difficult than previously believed. The simplest hydrophobic model, the water-methane system, is studied with the SCF method in order to determine the nature and magnitude of the interaction. The most favorable geometric arrangement corresponds to an attraction of 0.5 kcal/mole

Ultrasonic and densimetric titration applied for acid-base reactions.

Science.gov (United States)

Burakowski, Andrzej; Gliński, Jacek

2014-01-01

Classical acoustic acid-base titration was monitored using sound speed and density measurements. Plots of these parameters, as well as of the adiabatic compressibility coefficient calculated from them, exhibit changes with the volume of added titrant. Compressibility changes can be explained and quantitatively predicted theoretically in terms of Pasynski theory of non-compressible hydrates combined with that of the additivity of the hydration numbers with the amount and type of ions and molecules present in solution. It also seems that this development could be applied in chemical engineering for monitoring the course of chemical processes, since the applied experimental methods can be carried out almost independently on the medium under test (harmful, aggressive, etc.).

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

International Nuclear Information System (INIS)

Ulate Segura, Diego Guillermo

2011-01-01

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

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…

Solvation effects on chemical shifts by embedded cluster integral equation theory.

Science.gov (United States)

Frach, Roland; Kast, Stefan M

2014-12-11

The accurate computational prediction of nuclear magnetic resonance (NMR) parameters like chemical shifts represents a challenge if the species studied is immersed in strongly polarizing environments such as water. Common approaches to treating a solvent in the form of, e.g., the polarizable continuum model (PCM) ignore strong directional interactions such as H-bonds to the solvent which can have substantial impact on magnetic shieldings. We here present a computational methodology that accounts for atomic-level solvent effects on NMR parameters by extending the embedded cluster reference interaction site model (EC-RISM) integral equation theory to the prediction of chemical shifts of N-methylacetamide (NMA) in aqueous solution. We examine the influence of various so-called closure approximations of the underlying three-dimensional RISM theory as well as the impact of basis set size and different treatment of electrostatic solute-solvent interactions. We find considerable and systematic improvement over reference PCM and gas phase calculations. A smaller basis set in combination with a simple point charge model already yields good performance which can be further improved by employing exact electrostatic quantum-mechanical solute-solvent interaction energies. A larger basis set benefits more significantly from exact over point charge electrostatics, which can be related to differences of the solvent's charge distribution.

Assessing and grouping chemicals applying partial ordering Alkyl anilines as an illustrative example.

Science.gov (United States)

Carlsen, Lars; Bruggemann, Rainer

2018-06-03

In chemistry there is a long tradition in classification. Usually methods are adopted from the wide field of cluster analysis. Here, based on the example of 21 alkyl anilines we show that also concepts taken out from the mathematical discipline of partially ordered sets may also be applied. The chemical compounds are described by a multi-indicator system. For the present study four indicators, mainly taken from the field of environmental chemistry were applied and a Hasse diagram was constructed. A Hasse diagram is an acyclic, transitively reduced, triangle free graph that may have several components. The crucial question is, whether or not the Hasse diagram can be interpreted from a structural chemical point of view. This is indeed the case, but it must be clearly stated that a guarantee for meaningful results in general cannot be given. For that further theoretical work is needed. Two cluster analysis methods are applied (K-means and a hierarchical cluster method). In both cases the partitioning of the set of 21 compounds by the component structure of the Hasse diagram appears to be better interpretable. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Impact of Theoretical Chemistry on Chemical and Biological Sciences

Indian Academy of Sciences (India)

IAS Admin

theory as applied to biological systems. ... methods to follow the course of chemical reactions devised by. K Fukui and R .... optimize the structure of organic molecules using classical-em- pirical potential ..... science or engineering dis- ciplines.

New theories for smectic and nematic liquid crystalline polymers

International Nuclear Information System (INIS)

Dowell, F.

1987-01-01

A summary of results from new statistical-physics theories for both backbone and side-chain liquid crystalline polymers (LCPs) and for mixtures with LCPs is presented. Thermodynamic and molecular ordering properties (including odd-even effects) have been calculated as a function of pressure, density, temperature, and molecule chemical structures (including degree of polymerization and the following properties of the chemical structures of the repeat units: lengths and shapes, intra-chain rotation energies, dipole moments, site-site polarizabilities and Lennard-Jones potentials, etc.) in nematic and multiple smectic-A LC phases and in the isotropic liquid phase. These theories can also be applied to combined LCPs. Since these theories have no ad hoc or arbitrarily adjustable parameters, these theories have been used to design new LCPs and new solvents and to predict and explain properties

Theory and application of quantum molecular dynamics

CERN Document Server

Zeng Hui Zhang, John

1999-01-01

This book provides a detailed presentation of modern quantum theories for treating the reaction dynamics of small molecular systems. Its main focus is on the recent development of successful quantum dynamics theories and computational methods for studying the molecular reactive scattering process, with specific applications given in detail for a number of benchmark chemical reaction systems in the gas phase and the gas surface. In contrast to traditional books on collision in physics focusing on abstract theory for nonreactive scattering, this book deals with both the development and the appli

Strain-induced structural changes and chemical reactions. 1: Thermomechanical and kinetic models

International Nuclear Information System (INIS)

Levitas, V.I.; Nesterenko, V.F.; Meyers, M.A.

1998-01-01

Strain-induced chemical reactions were observed recently (Nesterenko et al) in experiments in the shear band in both Ti-Si and Nb-Si mixtures. Reactions can start in the solid state or after melting of at least one component. One of the aims is to find theoretically whether there are possible macroscopic mechanisms of mechanical intensification of the above and other chemical reactions due to plastic shear in the solid state. Continuum thermodynamical theory of structural changes with an athermal kinetics, which includes martensitic phase transformations, plastic strain-induced chemical reactions and polymorphic transformations, is developed at finite strains. The theory includes kinematics, criterion of structural change and extremum principle for determination of all unknown variable parameters for the case with neglected elastic strains. Thermodynamically consistent kinetic theory of thermally activated structural changes is suggested. The concept of the effective temperature is introduced which takes into account that temperature can vary significantly (on 1,000 K) during the chemical reactions under consideration. The theory will be applied in Part 2 of the paper for the description of chemical reactions in the shear band

Molecular theory of graphene oxide.

Science.gov (United States)

Sheka, Elena F; Popova, Nadezhda A

2013-08-28

Applied to graphene oxide, the molecular theory of graphene considers its oxide as a final product in the succession of polyderivatives related to a series of oxidation reactions involving different oxidants. The graphene oxide structure is created in the course of a stepwise computational synthesis of polyoxides of the (5,5) nanographene molecule governed by an algorithm that takes into account the molecule's natural radicalization due to the correlation of its odd electrons, the extremely strong influence of the structure on properties, and a sharp response of the molecule behavior on small actions of external factors. Taking these together, the theory has allowed for a clear, transparent and understandable explanation of the hot points of graphene oxide chemistry and suggesting reliable models of both chemically produced and chemically reduced graphene oxides.

Applied neutron resonance theory

International Nuclear Information System (INIS)

Froehner, F.H.

1980-01-01

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

Theory of First Order Chemical Kinetics at the Critical Point of Solution.

Science.gov (United States)

Baird, James K; Lang, Joshua R

2017-10-26

Liquid mixtures, which have a phase diagram exhibiting a miscibility gap ending in a critical point of solution, have been used as solvents for chemical reactions. The reaction rate in the forward direction has often been observed to slow down as a function of temperature in the critical region. Theories based upon the Gibbs free energy of reaction as the driving force for chemical change have been invoked to explain this behavior. With the assumption that the reaction is proceeding under relaxation conditions, these theories expand the free energy in a Taylor series about the position of equilibrium. Since the free energy is zero at equilibrium, the leading term in the Taylor series is proportional to the first derivative of the free energy with respect to the extent of reaction. To analyze the critical behavior of this derivative, the theories exploit the principle of critical point isomorphism, which is thought to govern all critical phenomena. They find that the derivative goes to zero in the critical region, which accounts for the slowing down observed in the reaction rate. As has been pointed out, however, most experimental rate investigations have been carried out under irreversible conditions as opposed to relaxation conditions [Shen et al. J. Phys. Chem. A 2015, 119, 8784-8791]. Below, we consider a reaction governed by first order kinetics and invoke transition state theory to take into account the irreversible conditions. We express the apparent activation energy in terms of thermodynamic derivatives evaluated under standard conditions as well as the pseudoequilibrium conditions associated with the reactant and the activated complex. We show that these derivatives approach infinity in the critical region. The apparent activation energy follows this behavior, and its divergence accounts for the slowing down of the reaction rate.

Unlocking Hospitality Managers Career Transitions through Applying Schein's Career Anchors Theory

Science.gov (United States)

McGuire, David; Polla, Giovana; Heidl, Britta

2017-01-01

Purpose: This paper seeks to unlock the career transitions of hospitality managers through applying Schein's career anchors theory. It seeks to understand how Schein's Career Anchors help explain the career transitions of managers in the Scottish hospitality industry. Design/methodology/approach: The paper adopts a non-sequential multi-method…

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

Science.gov (United States)

Abrahams, Elihu; Wölfle, Peter

2012-01-01

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 YbRh2Si2, 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. PMID:22331893

Applied neutron resonance theory

International Nuclear Information System (INIS)

Froehner, F.H.

1978-07-01

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

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...

High resolution NMR theory and chemical applications

CERN Document Server

Becker, Edwin D

1999-01-01

High Resolution NMR provides a broad treatment of the principles and theory of nuclear magnetic resonance (NMR) as it is used in the chemical sciences. It is written at an "intermediate" level, with mathematics used to augment, rather than replace, clear verbal descriptions of the phenomena. The book is intended to allow a graduate student, advanced undergraduate, or researcher to understand NMR at a fundamental level, and to see illustrations of the applications of NMR to the determination of the structure of small organic molecules and macromolecules, including proteins. Emphasis is on the study of NMR in liquids, but the treatment also includes high resolution NMR in the solid state and the principles of NMR imaging and localized spectroscopy. Careful attention is given to developing and interrelating four approaches - steady state energy levels, the rotating vector picture, the density matrix, and the product operator formalism. The presentation is based on the assumption that the reader has an acquaintan...

Exploring the chemical kinetics of partially oxidized intermediates by combining experiments, theory, and kinetic modeling.

Science.gov (United States)

Hoyermann, Karlheinz; Mauß, Fabian; Olzmann, Matthias; Welz, Oliver; Zeuch, Thomas

2017-07-19

Partially oxidized intermediates play a central role in combustion and atmospheric chemistry. In this perspective, we focus on the chemical kinetics of alkoxy radicals, peroxy radicals, and Criegee intermediates, which are key species in both combustion and atmospheric environments. These reactive intermediates feature a broad spectrum of chemical diversity. Their reactivity is central to our understanding of how volatile organic compounds are degraded in the atmosphere and converted into secondary organic aerosol. Moreover, they sensitively determine ignition timing in internal combustion engines. The intention of this perspective article is to provide the reader with information about the general mechanisms of reactions initiated by addition of atomic and molecular oxygen to alkyl radicals and ozone to alkenes. We will focus on critical branching points in the subsequent reaction mechanisms and discuss them from a consistent point of view. As a first example of our integrated approach, we will show how experiment, theory, and kinetic modeling have been successfully combined in the first infrared detection of Criegee intermediates during the gas phase ozonolysis. As a second example, we will examine the ignition timing of n-heptane/air mixtures at low and intermediate temperatures. Here, we present a reduced, fuel size independent kinetic model of the complex chemistry initiated by peroxy radicals that has been successfully applied to simulate standard n-heptane combustion experiments.

Applying voting theory in natural resource management: a case of multiple-criteria group decision support.

Science.gov (United States)

Laukkanen, Sanna; Kangas, Annika; Kangas, Jyrki

2002-02-01

Voting theory has a lot in common with utility theory, and especially with group decision-making. An expected-utility-maximising strategy exists in voting situations, as well as in decision-making situations. Therefore, it is natural to utilise the achievements of voting theory also in group decision-making. Most voting systems are based on a single criterion or holistic preference information on decision alternatives. However, a voting scheme called multicriteria approval is specially developed for decision-making situations with multiple criteria. This study considers the voting theory from the group decision support point of view and compares it with some other methods applied to similar purposes in natural resource management. A case study is presented, where the approval voting approach is introduced to natural resources planning and tested in a forestry group decision-making process. Applying multicriteria approval method was found to be a potential approach for handling some challenges typical for forestry group decision support. These challenges include (i) utilising ordinal information in the evaluation of decision alternatives, (ii) being readily understandable for and treating equally all the stakeholders in possession of different levels of knowledge on the subject considered, (iii) fast and cheap acquisition of preference information from several stakeholders, and (iv) dealing with multiple criteria.

Special theory on chemical engineering

International Nuclear Information System (INIS)

1987-06-01

This book give a special description about chemical engineering. The contents of this book are special technique for isolation on introduction and separation by membrane, biochemistry engineering, process system engineering, energy engineering, environment engineering, a high molecular new material, election material and research on surface property of catalyst. It has appendixes on history of transition on Korean chemical engineering text contents and history of the activity of Korea chemical engineering institute.

An overall theory of separation on column or on square cascade

International Nuclear Information System (INIS)

Hodor, I.

1984-01-01

An overall theory of column or square cascade separation has been developed on the basis of only a few assumptions, irrespective of the particular structure of the separating element or the involved physical-chemical processes. The main advantage of the theory is that it clarifies and facilitates the derivation of the mass transfer parameters. Using examples, it is demonstrated that well-known theories, e.g. that of the thermal diffusion column, can be reproduced. The theory is also applied to spray columns whose theory has so far been only slightly developed. (author)

ACTIVITY THEORY APPLIED AT CHANNEL EXPANSIONS IN SMALL AND MEDIUM ENTERPRISES

Directory of Open Access Journals (Sweden)

Siw Lundqvist

2017-06-01

Full Text Available Today’s commonly carried out channel expansions of commerce could be both costly and problematic to manage. Especially for small and medium-sized enterprises (SMEs that often suffer from a lack of digital competence, time and monetary resources in generally. Still, these transitions would be necessary to carry out because of customer demands and expectations concerning 24/7 availability, and access to digital commerce alternatives. Scarce resources are important reasons to search for how to carry out channel expansions with minimized problems. Activity theory (AT focuses on the whole in order to detect problems that hinder successful outcomes. Hence, this theory was applied to prior findings, from a project about SME’s channel expansions, highlighting several problems that could appear during these activities. Implications for research foremost involve issues connected to the use of AT; implications for practice particularly concern if and how AT could be used to support channel broadening activities.

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

Science.gov (United States)

Jhin, Changho; Hwang, Keum Taek

2015-01-01

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

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

Directory of Open Access Journals (Sweden)

Changho Jhin

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

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

International Nuclear Information System (INIS)

Basson, R.A.

1977-06-01

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

Contribution of chemical radiation research to the general theory of oxidation of organic substances

International Nuclear Information System (INIS)

Ladygin, B.Ya.; Saraev, V.V.; Revin, A.A.; Zimina, G.M.

1996-01-01

Paper studies mechanisms and main elementary stages of liquid-phase oxidation of organic compounds at thermal and radiation initiation of this reaction. The results of investigations into radiation and chemical conversion of organic compounds at presence of oxygen and without it are discussed on the ground of data obtained by means of pulse radiolysis and EPR-spectroscopy. The bach-Engler theory of slow oxidation of organic compounds with participation of peroxides used as intermediate compounds is shown to be proved essentially and to enjoy further development due to the conducted radiation and chemical investigations. 68 refs., 2 figs., 4 tabs

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…

Variational transition-state theory. Progress report, February 1981-January 1983

International Nuclear Information System (INIS)

Truhlar, D.G.

1983-01-01

During the past two years we have extended the variational transition-state theory in several ways. Especially notable is that we have developed several new methods for calculating tunneling probabilities, including two general techniques applicable to systems with small and large reaction-path curvature. We have tested these methods successfully against accurate quantal calculations, and we have applied them to real systems in three dimensions. We have also developed general algorithms for variational transition state theory calculations on polyatomic systems and we have applied these to the combustion reaction OH + H 2 → H 2 O + H. We have developed and successfully applied a statistical-diabatic theory for state-selected rates. We made a totally ab initio prediction of an absolute chemical reaction rate, for the reaction Mu + H 2 → MuH + H, using an accurate potential energy surface and ethods that we had demonstrated to be reliable by tests against accurate quantal collinear results. This prediction has now been confirmed by unpublished experiments; I believe that this is the first reliable ab initio prediction of a chemical rection rate prior to its measurement. In the rest of this technical progress report we give further details of these and other studies we have carried out in the last two years under this contract

The Quantum Mechanics Solver How to Apply Quantum Theory to Modern Physics

CERN Document Server

Basdevant, Jean-Louis

2006-01-01

The Quantum Mechanics Solver grew from topics which are part of the final examination in quantum theory at the Ecole Polytechnique at Palaiseau near Paris, France. The aim of the text is to guide the student towards applying quantum mechanics to research problems in fields such as atomic and molecular physics, condensed matter physics, and laser physics. Advanced undergraduates and graduate students will find a rich and challenging source for improving their skills in this field.

New Perspective on Visual Communication Design Education: An Empirical Study of Applying Narrative Theory to Graphic Design Courses

Science.gov (United States)

Yang, Chao-Ming; Hsu, Tzu-Fan

2017-01-01

Visual communication design (VCD) is a form of nonverbal communication. The application of relevant linguistic or semiotic theories to VCD education renders graphic design an innovative and scientific discipline. In this study, actual teaching activities were examined to verify the feasibility of applying narrative theory to graphic design…

Numerical method of applying shadow theory to all regions of multilayered dielectric gratings in conical mounting.

Science.gov (United States)

Wakabayashi, Hideaki; Asai, Masamitsu; Matsumoto, Keiji; Yamakita, Jiro

2016-11-01

Nakayama's shadow theory first discussed the diffraction by a perfectly conducting grating in a planar mounting. In the theory, a new formulation by use of a scattering factor was proposed. This paper focuses on the middle regions of a multilayered dielectric grating placed in conical mounting. Applying the shadow theory to the matrix eigenvalues method, we compose new transformation and improved propagation matrices of the shadow theory for conical mounting. Using these matrices and scattering factors, being the basic quantity of diffraction amplitudes, we formulate a new description of three-dimensional scattering fields which is available even for cases where the eigenvalues are degenerate in any region. Some numerical examples are given for cases where the eigenvalues are degenerate in the middle regions.

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.

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.

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. This journal is © the Owner Societies 2011

Knot theory in modern chemistry.

Science.gov (United States)

Horner, Kate E; Miller, Mark A; Steed, Jonathan W; Sutcliffe, Paul M

2016-11-21

Knot theory is a branch of pure mathematics, but it is increasingly being applied in a variety of sciences. Knots appear in chemistry, not only in synthetic molecular design, but also in an array of materials and media, including some not traditionally associated with knots. Mathematics and chemistry can now be used synergistically to identify, characterise and create knots, as well as to understand and predict their physical properties. This tutorial review provides a brief introduction to the mathematics of knots and related topological concepts in the context of the chemical sciences. We then survey the broad range of applications of the theory to contemporary research in the field.

Applying Theories of Deviance to Academic Cheating.

Science.gov (United States)

Michaels, James W.; Miethe, Terance D.

1989-01-01

Reports on a study that extends social psychological theories of deviance to explain academic cheating. Uses self-report data from college students to examine the theories of deterrence, rational choice, social bond, and social learning formulations of cheating. Supports the claim that cheating is a serious problem in higher education. (SLM)

The Contributions of Applied Behavior Analysis and Behavior Theory to Innovative Research and Practice Cultures in Social Work.

Science.gov (United States)

Briggs, Harold Eugene; Sharkey, Caroline; Briggs, Adam Christopher

2016-01-01

In this article the authors tie the emergence of an empirical practice research culture, which enabled the rise in evidence-based practice in social work to the introduction of applied behavior analysis and behavioral theory to social work practice and research. The authors chronicle the: (1) scientific foundations of social work, (2) influence and push by corporatized university cultures for higher scholarship productivity among faculty, (3) significance of theory in general, (4) importance of behavioral theory in particular as a major trigger of the growth in research on effective social work practice approaches, and (5) commonalities between applied behavior analysis and evidence-based practice. The authors conclude with implications for addressing the dual challenges of building an enhanced research culture in schools of social work and the scholarship of transferring practice research to adoption in real world practice settings.

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.)

Quark soup al dente: applied superstring theory

Energy Technology Data Exchange (ETDEWEB)

Myers, R C; Vazquez, S E [Perimeter Institute for Theoretical Physics, 31 Caroline St N, Waterloo, Ontario N2 L 2Y5 (Canada)], E-mail: rmyers@perimeterinstitute.ca, E-mail: svazquez@perimeterinstitute.ca

2008-06-07

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

The Theory of Caritative Leadership Applied to Education

Science.gov (United States)

Näsman, Yvonne

2018-01-01

Within caring science, the concept of caring leadership is well established. The aim of this study is to introduce Bondas's theory of caritative leadership into education. The theory of caritative leadership is a theory of caring leadership with the 'caritas' thought of human love and mercy at its core. The article considers a hypothetical testing…

Bayesian analysis of systems with random chemical composition: renormalization-group approach to Dirichlet distributions and the statistical theory of dilution.

Science.gov (United States)

Vlad, Marcel Ovidiu; Tsuchiya, Masa; Oefner, Peter; Ross, John

2002-01-01

We investigate the statistical properties of systems with random chemical composition and try to obtain a theoretical derivation of the self-similar Dirichlet distribution, which is used empirically in molecular biology, environmental chemistry, and geochemistry. We consider a system made up of many chemical species and assume that the statistical distribution of the abundance of each chemical species in the system is the result of a succession of a variable number of random dilution events, which can be described by using the renormalization-group theory. A Bayesian approach is used for evaluating the probability density of the chemical composition of the system in terms of the probability densities of the abundances of the different chemical species. We show that for large cascades of dilution events, the probability density of the composition vector of the system is given by a self-similar probability density of the Dirichlet type. We also give an alternative formal derivation for the Dirichlet law based on the maximum entropy approach, by assuming that the average values of the chemical potentials of different species, expressed in terms of molar fractions, are constant. Although the maximum entropy approach leads formally to the Dirichlet distribution, it does not clarify the physical origin of the Dirichlet statistics and has serious limitations. The random theory of dilution provides a physical picture for the emergence of Dirichlet statistics and makes it possible to investigate its validity range. We discuss the implications of our theory in molecular biology, geochemistry, and environmental science.

Applying ecological models to communities of genetic elements: the case of neutral theory.

Science.gov (United States)

Linquist, Stefan; Cottenie, Karl; Elliott, Tyler A; Saylor, Brent; Kremer, Stefan C; Gregory, T Ryan

2015-07-01

A promising recent development in molecular biology involves viewing the genome as a mini-ecosystem, where genetic elements are compared to organisms and the surrounding cellular and genomic structures are regarded as the local environment. Here, we critically evaluate the prospects of ecological neutral theory (ENT), a popular model in ecology, as it applies at the genomic level. This assessment requires an overview of the controversy surrounding neutral models in community ecology. In particular, we discuss the limitations of using ENT both as an explanation of community dynamics and as a null hypothesis. We then analyse a case study in which ENT has been applied to genomic data. Our central finding is that genetic elements do not conform to the requirements of ENT once its assumptions and limitations are made explicit. We further compare this genome-level application of ENT to two other, more familiar approaches in genomics that rely on neutral mechanisms: Kimura's molecular neutral theory and Lynch's mutational-hazard model. Interestingly, this comparison reveals that there are two distinct concepts of neutrality associated with these models, which we dub 'fitness neutrality' and 'competitive neutrality'. This distinction helps to clarify the various roles for neutral models in genomics, for example in explaining the evolution of genome size. © 2015 John Wiley & Sons Ltd.

Chemical exchange equilibria in isotope separation. Part I : Evaluation of separation factors

International Nuclear Information System (INIS)

Dave, S.M.

1980-01-01

The theory of chemical exchange equilibria as applied to the isotope separation processes and the isotope effects on equilibrium constants of different exchange reactions has come a long way since its inception by Urey and Rittenberg. An attempt has been made to bring relevant information together and present a unified approach to isotopic chemical exchange equilibrium constant evaluation and its implications to separation processes. (auth.)

On the chiral perturbation theory for two-flavor two-color QCD at finite chemical potential

Czech Academy of Sciences Publication Activity Database

Brauner, Tomáš

2006-01-01

Roč. 21, č. 7 (2006), s. 559-569 ISSN 0217-7323 R&D Projects: GA ČR(CZ) GD202/05/H003 Institutional research plan: CEZ:AV0Z10480505 Keywords : two-color QCD * chiral perturbation theory * chemical potential Subject RIV: BE - Theoretical Physics Impact factor: 1.564, year: 2006

Chemical optimization algorithm for fuzzy controller design

CERN Document Server

Astudillo, Leslie; Castillo, Oscar

2014-01-01

In this book, a novel optimization method inspired by a paradigm from nature is introduced. The chemical reactions are used as a paradigm to propose an optimization method that simulates these natural processes. The proposed algorithm is described in detail and then a set of typical complex benchmark functions is used to evaluate the performance of the algorithm. Simulation results show that the proposed optimization algorithm can outperform other methods in a set of benchmark functions. This chemical reaction optimization paradigm is also applied to solve the tracking problem for the dynamic model of a unicycle mobile robot by integrating a kinematic and a torque controller based on fuzzy logic theory. Computer simulations are presented confirming that this optimization paradigm is able to outperform other optimization techniques applied to this particular robot application

Quantum mechanical tunneling in chemical physics

CERN Document Server

Nakamura, Hiroki

2016-01-01

Quantum mechanical tunneling plays important roles in a wide range of natural sciences, from nuclear and solid-state physics to proton transfer and chemical reactions in chemistry and biology. Responding to the need for further understanding of multidimensional tunneling, the authors have recently developed practical methods that can be applied to multidimensional systems. Quantum Mechanical Tunneling in Chemical Physics presents basic theories, as well as original ones developed by the authors. It also provides methodologies and numerical applications to real molecular systems. The book offers information so readers can understand the basic concepts and dynamics of multidimensional tunneling phenomena and use the described methods for various molecular spectroscopy and chemical dynamics problems. The text focuses on three tunneling phenomena: (1) energy splitting, or tunneling splitting, in symmetric double well potential, (2) decay of metastable state through tunneling, and (3) tunneling effects in chemical...

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)

Applying industrial symbiosis to chemical industry: A literature review

Science.gov (United States)

Cui, Hua; Liu, Changhao

2017-08-01

Chemical industry plays an important role in promoting the development of global economy and human society. However, the negative effects caused by chemical production cannot be ignored, which often leads to serious resource consumption and environmental pollution. It is essential for chemical industry to achieve a sustainable development. Industrial symbiosis is one of the key topics in the field of industrial ecology and circular economy, which has been identified as a creative path leading to sustainability. Based on an extensively searching for literatures on linking industrial symbiosis with chemical industry, this paper aims to review the literatures which involves three aspects: (1) economic and environmental benefits achieved by chemical industry through implementing industrial symbiosis, (2) chemical eco-industrial parks, (3) and safety issues for chemical industry. An outlook is also provided. This paper concludes that: (1) chemical industry can achieve both economic and environmental benefits by implementing industrial symbiosis, (2) establishing eco-industrial parks is essential for chemical industry to implement and improve industrial symbiosis, and (3) there is a close relationship between IS and safety issues of chemical industry.

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.

EDXRF applied to the chemical element determination of small invertebrate samples

International Nuclear Information System (INIS)

Magalhaes, Marcelo L.R.; Santos, Mariana L.O.; Cantinha, Rebeca S.; Souza, Thomas Marques de; Franca, Elvis J. de

2015-01-01

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 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)

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.

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

Robust algorithms and system theory applied to the reconstruction of primary and secondary vertices

International Nuclear Information System (INIS)

Fruehwirth, R.; Liko, D.; Mitaroff, W.; Regler, M.

1990-01-01

Filter techniques from system theory have recently been applied to the estimation of track and vertex parameters. In this paper, vertex fitting by the Kalman filter method is discussed. These techniques have been applied to the identification of short-lived decay vertices in the case of high multiplicities as expected at LEP (Monte Carlo data in the DELPHI detector). Then in this context the need of further rebustification of the Kalman filter method is discussed. Finally results of an application with real data at a heavy ion experiment (NA36) will be presented. Here the vertex fit is used to select the interaction point among possible targets

Generalizability theory and item response theory

OpenAIRE

Glas, Cornelis A.W.; Eggen, T.J.H.M.; Veldkamp, B.P.

2012-01-01

Item response theory is usually applied to items with a selected-response format, such as multiple choice items, whereas generalizability theory is usually applied to constructed-response tasks assessed by raters. However, in many situations, raters may use rating scales consisting of items with a selected-response format. This chapter presents a short overview of how item response theory and generalizability theory were integrated to model such assessments. Further, the precision of the esti...

Conjugate Image Theory Applied on Capacitive Wireless Power Transfer

Directory of Open Access Journals (Sweden)

Ben Minnaert

2017-01-01

Full Text Available Wireless power transfer using a magnetic field through inductive coupling is steadily entering the market in a broad range of applications. However, for certain applications, capacitive wireless power transfer using electric coupling might be preferable. In order to obtain a maximum power transfer efficiency, an optimal compensation network must be designed at the input and output ports of the capacitive wireless link. In this work, the conjugate image theory is applied to determine this optimal network as a function of the characteristics of the capacitive wireless link, as well for the series as for the parallel topology. The results are compared with the inductive power transfer system. Introduction of a new concept, the coupling function, enables the description of the compensation network of both an inductive and a capacitive system in two elegant equations, valid for the series and the parallel topology. This approach allows better understanding of the fundamentals of the wireless power transfer link, necessary for the design of an efficient system.

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…

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.

Gauge/gravity duality applied to condensed matter systems

International Nuclear Information System (INIS)

Ammon, Martin Matthias

2010-01-01

DE024486693In the present thesis by means of the AdS/CFT correspondence phenomena of strongly coupled quantum critical systems are studied. Hereby the assumption developed 1997 by Maldacena puts four-dimensional N=4 supersymmetric Yang-Mills theory and type IIB supergravity in the five-dimensional anti-de Sitter space in relation. This assumption can be generalized in different ways. So on the gauge-theory side states with finite temperature and density can be considered or degrees of freedom added, which transform in the fundamental representation of the gauge group, the so-called flavor degrees of freedom. These deformations of the correspondence are applied in the present thesis in order to understand better strongly coupled systems in the neighbourhood of quantum-critical points. We approximate hereby the field theory at the quantum-critical point by N=4 supersymmetric Yang-Mills theory. The charge carriers of the system are introduced by supersymmetric flavor fields. For instance in the present thesis in the case of two flavor fields, which have the same mass, a chemical potential for the isospin is considered and the phase diagram studied. The isospin-chemical potential breaks hereby the non-Abelian part of the flavor symmetry SU(2) to U(1). If a critical value of the isospin-chemical potential is exceeded, so shows our calculation, that the strongly coupled system becomes unstable against fluctuations. A new thermodynamically favorized state is formed. This state breaks the residual U(1) flavor symmetry spontaneously and can therefore be considered as a superfluid. If U(1) is gauged, by this way a superconductor is obtained. The AC conductivity goes in the superconducting phase for small frequencies to zero. The DC conductivity however is infinite. Furthermore we calculate the Fermi surface in the superconducting phase. Furthermore a holographic method for the calculation of the DC conductivity in arbitrarily constant electric and magnetic fields is further

Gauge/gravity duality applied to condensed matter systems

Energy Technology Data Exchange (ETDEWEB)

Ammon, Martin Matthias

2010-07-07

DE024486693In the present thesis by means of the AdS/CFT correspondence phenomena of strongly coupled quantum critical systems are studied. Hereby the assumption developed 1997 by Maldacena puts four-dimensional N=4 supersymmetric Yang-Mills theory and type IIB supergravity in the five-dimensional anti-de Sitter space in relation. This assumption can be generalized in different ways. So on the gauge-theory side states with finite temperature and density can be considered or degrees of freedom added, which transform in the fundamental representation of the gauge group, the so-called flavor degrees of freedom. These deformations of the correspondence are applied in the present thesis in order to understand better strongly coupled systems in the neighbourhood of quantum-critical points. We approximate hereby the field theory at the quantum-critical point by N=4 supersymmetric Yang-Mills theory. The charge carriers of the system are introduced by supersymmetric flavor fields. For instance in the present thesis in the case of two flavor fields, which have the same mass, a chemical potential for the isospin is considered and the phase diagram studied. The isospin-chemical potential breaks hereby the non-Abelian part of the flavor symmetry SU(2) to U(1). If a critical value of the isospin-chemical potential is exceeded, so shows our calculation, that the strongly coupled system becomes unstable against fluctuations. A new thermodynamically favorized state is formed. This state breaks the residual U(1) flavor symmetry spontaneously and can therefore be considered as a superfluid. If U(1) is gauged, by this way a superconductor is obtained. The AC conductivity goes in the superconducting phase for small frequencies to zero. The DC conductivity however is infinite. Furthermore we calculate the Fermi surface in the superconducting phase. Furthermore a holographic method for the calculation of the DC conductivity in arbitrarily constant electric and magnetic fields is further

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. ...

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.

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.

Morse theory applied to N=1 and 2 superconformal theories

International Nuclear Information System (INIS)

Marzban, C.

1989-12-01

Various spaces are singled-out as candidates for the space of all 2-d N=1 and 2 supersymmetric quantum field theories, respectively. This is done by treating the c-function as a Morse-function on these spaces. (author). 10 refs

Applying Information Processing Theory to Supervision: An Initial Exploration

Science.gov (United States)

Tangen, Jodi L.; Borders, L. DiAnne

2017-01-01

Although clinical supervision is an educational endeavor (Borders & Brown, [Borders, L. D., 2005]), many scholars neglect theories of learning in working with supervisees. The authors describe 1 learning theory--information processing theory (Atkinson & Shiffrin, 1968, 1971; Schunk, 2016)--and the ways its associated interventions may…

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.

Applied string theory, hot and cold. A holographic view on quark-gluon plasma and superfluids

International Nuclear Information System (INIS)

Samberg, Andreas Wilhelm

2015-01-01

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.

Applying the theory of planned behavior to promotion of whole-grain foods by dietitians.

Science.gov (United States)

Chase, Kellie; Reicks, Marla; Jones, Julie Miller

2003-12-01

The objective of this preliminary study was to apply the theory of planned behavior to explain dietitians' intentions to promote whole-grain foods. Surveys were mailed to a random national sample of registered dietitians to assess knowledge and attitudinal, normative, and control beliefs regarding intention to promote whole-grain foods, with a 39% return rate (n=776, with 628 usable surveys from those working in direct patient care). About half of the respondents had a master's degree, and 58% had substantial experience in the dietetics field. The theory of planned behavior explained intention to promote whole grains to a moderate extent (df=3, F=74.5, R(2)=0.278, Pconsume more whole-grain foods. Continuing education for dietitians should use strategies that enhance self-efficacy regarding ability to promote whole-grain foods.

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)

Generalizability theory and item response theory

NARCIS (Netherlands)

Glas, Cornelis A.W.; Eggen, T.J.H.M.; Veldkamp, B.P.

2012-01-01

Item response theory is usually applied to items with a selected-response format, such as multiple choice items, whereas generalizability theory is usually applied to constructed-response tasks assessed by raters. However, in many situations, raters may use rating scales consisting of items with a

Relationships between self-determination theory and theory of planned behavior applied to physical activity and exercise behavior in chronic pain.

Science.gov (United States)

Brooks, Jessica M; Iwanaga, Kanako; Chiu, Chung-Yi; Cotton, Brandi Parker; Deiches, Jon; Morrison, Blaise; Moser, Erin; Chan, Fong

2017-08-01

This study examined the relationships between self-determination theory (SDT) and theory of planned behavior (TpB) applied to physical activity and exercise behavior (PA&E) in people with chronic pain. Two hundred and eleven adults with chronic musculoskeletal pain (28 males and 183 females, age range 18 to 82 years, mean age 43 years) were recruited from online support groups and clinic networks in the United States. Participants completed SDT measures relevant to PA&E on perceived autonomy support, autonomy, competence, and relatedness, as well as TpB measures relevant to PA&E on intention, attitudes, subjective norms, and perceived behavioral control. Correlational techniques and canonical correlation analysis were performed to examine the relationships and variance within and between theoretical dimensions. Overall, the SDT set accounted for 37% of the TpB variance and the TpB set accounted for 32% of the SDT set variance. The results indicate there are statistical similarities and differences between concepts in SDT and TpB models for PA&E. Using both empirical guidance and clinical expertise, researchers and practitioners should attempt to select and integrate non-redundant and complementary components from SDT, TpB, and other related health behavior theories.

Applying Chaos Theory to Lesson Planning and Delivery

Science.gov (United States)

Cvetek, Slavko

2008-01-01

In this article, some of the ways in which thinking about chaos theory can help teachers and student-teachers to accept uncertainty and randomness as natural conditions in the classroom are considered. Building on some key features of complex systems commonly attributed to chaos theory (e.g. complexity, nonlinearity, sensitivity to initial…

Theories Applied to m-Health Interventions for Behavior Change in Low- and Middle-Income Countries: A Systematic Review.

Science.gov (United States)

Cho, Yoon-Min; Lee, Seohyun; Islam, Sheikh Mohammed Shariful; Kim, Sun-Young

2018-02-13

Recently there has been dramatic increase in the use of mobile technologies for health (m-Health) in both high and low- and middle-income countries (LMICs). However, little is known whether m-Health interventions in LMICs are based on relevant theories critical for effective implementation of such interventions. This review aimed to systematically identify m-Health studies on health behavioral changes in LMICs and to examine how each study applied behavior change theories. A systematic review was conducted using the standard method from the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) guideline. By searching electronic databases (MEDLINE, EMBASE, and Cochrane Central Register of Controlled Trials [CENTRAL]), we identified eligible studies published in English from inception to June 30, 2017. For the identified m-Health studies in LMICs, we examined their theoretical bases, use of behavior change techniques (BCTs), and modes of delivery. A total of 14 m-Health studies on behavioral changes were identified and, among them, only 5 studies adopted behavior change theory. The most frequently cited theory was the health belief model, which was adopted in three studies. Likewise, studies have applied only a limited number of BCTs. Among the seven BCTs identified, the most frequently used one was the social support (practical) technique for medication reminder and medical appointment. m-Health studies in LMICs most commonly used short messaging services and phone calls as modes of delivery for behavior change interventions. m-Health studies in LMICs are suboptimally based on behavior change theory yet. To maximize effectiveness of m-Health, rigorous delivery methods as well as theory-based intervention designs will be needed.

The Measurement, Nomological Net, and Theory of Perceived Self-Esteem Instability: Applying the Conservation of Resources Theory to Understand the Construct.

Science.gov (United States)

Howard, Matt C

2018-01-01

The current article performs the first focused investigation into the construct of perceived self-esteem instability (P-SEI). Four studies investigate the construct's measurement, nomological net, and theoretical dynamics. Study 1 confirms the factor structure of a P-SEI Measure, supporting that P-SEI can be adequately measured. Study 2 identifies an initial nomological net surrounding P-SEI, showing that the construct is strongly related to stable aspects of the self (i.e., neuroticism and core self-evaluations). In Studies 3 and 4, the Conservation of Resources Theory is applied to develop and test five hypotheses. These studies show that P-SEI is predicted by self-esteem level and stressors, and the relationship of certain stressors is moderated by self-esteem contingencies. P-SEI also predicts stress, depression, anxiety, and certain defensive postures. From these studies and the integration of Conservation of Resources Theory, we suggest that P-SEI emerges through an interaction between environmental influences and personal resources, and we provide a theoretical model to better understand the construct of P-SEI. We suggest that this theory-driven model can prompt the initial field of study on P-SEI.

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

Science.gov (United States)

Palmer, Grant

1988-01-01

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

Applying network theory to animal movements to identify properties of landscape space use.

Science.gov (United States)

Bastille-Rousseau, Guillaume; Douglas-Hamilton, Iain; Blake, Stephen; Northrup, Joseph M; Wittemyer, George

2018-04-01

Network (graph) theory is a popular analytical framework to characterize the structure and dynamics among discrete objects and is particularly effective at identifying critical hubs and patterns of connectivity. The identification of such attributes is a fundamental objective of animal movement research, yet network theory has rarely been applied directly to animal relocation data. We develop an approach that allows the analysis of movement data using network theory by defining occupied pixels as nodes and connection among these pixels as edges. We first quantify node-level (local) metrics and graph-level (system) metrics on simulated movement trajectories to assess the ability of these metrics to pull out known properties in movement paths. We then apply our framework to empirical data from African elephants (Loxodonta africana), giant Galapagos tortoises (Chelonoidis spp.), and mule deer (Odocoileous hemionus). Our results indicate that certain node-level metrics, namely degree, weight, and betweenness, perform well in capturing local patterns of space use, such as the definition of core areas and paths used for inter-patch movement. These metrics were generally applicable across data sets, indicating their robustness to assumptions structuring analysis or strategies of movement. Other metrics capture local patterns effectively, but were sensitive to specified graph properties, indicating case specific applications. Our analysis indicates that graph-level metrics are unlikely to outperform other approaches for the categorization of general movement strategies (central place foraging, migration, nomadism). By identifying critical nodes, our approach provides a robust quantitative framework to identify local properties of space use that can be used to evaluate the effect of the loss of specific nodes on range wide connectivity. Our network approach is intuitive, and can be implemented across imperfectly sampled or large-scale data sets efficiently, providing a

The Balanced Scorecard and Beyond – Applying Theories of Performance Measurement, Employment and Rewards in Management Accounting Education

OpenAIRE

Eisenberg, Paul

2016-01-01

This study applies the prevailing scholarly theories of strategic management, employment decisions, cost accounting and share reward schemes to a panel of questions raised by Colin Drury (2012) in the case study of the fictitious company Integrated Technology Services (UK) Ltd., ITS (UK). The paper provides model answers which can be used when working with the case study at institutions of higher education. The merit of the work lies in three areas. First, it provides an overview of theories ...

Thermal isomerization of azobenzenes: on the performance of Eyring transition state theory

Science.gov (United States)

Rietze, Clemens; Titov, Evgenii; Lindner, Steven; Saalfrank, Peter

2017-08-01

The thermal Z\\to E (back-)isomerization of azobenzenes is a prototypical reaction occurring in molecular switches. It has been studied for decades, yet its kinetics is not fully understood. In this paper, quantum chemical calculations are performed to model the kinetics of an experimental benchmark system, where a modified azobenzene (AzoBiPyB) is embedded in a metal-organic framework (MOF). The molecule can be switched thermally from cis to trans, under solvent-free conditions. We critically test the validity of Eyring transition state theory for this reaction. As previously found for other azobenzenes (albeit in solution), good agreement between theory and experiment emerges for activation energies and activation free energies, already at a comparatively simple level of theory, B3LYP/6-31G* including dispersion corrections. However, theoretical Arrhenius prefactors and activation entropies are in qualitiative disagreement with experiment. Several factors are discussed that may have an influence on activation entropies, among them dynamical and geometric constraints (imposed by the MOF). For a simpler model—Z\\to E isomerization in azobenzene—a systematic test of quantum chemical methods from both density functional theory and wavefunction theory is carried out in the context of Eyring theory. Also, the effect of anharmonicities on activation entropies is discussed for this model system. Our work highlights capabilities and shortcomings of Eyring transition state theory and quantum chemical methods, when applied for the Z\\to E (back-)isomerization of azobenzenes under solvent-free conditions.

Evaluation of inbreeding in laying hens by applying optimum genetic contribution and gene flow theory.

Science.gov (United States)

König, S; Tsehay, F; Sitzenstock, F; von Borstel, U U; Schmutz, M; Preisinger, R; Simianer, H

2010-04-01

Due to consistent increases of inbreeding of on average 0.95% per generation in layer populations, selection tools should consider both genetic gain and genetic relationships in the long term. The optimum genetic contribution theory using official estimated breeding values for egg production was applied for 3 different lines of a layer breeding program to find the optimal allocations of hens and sires. Constraints in different scenarios encompassed restrictions related to additive genetic relationships, the increase of inbreeding, the number of selected sires and hens, and the number of selected offspring per mating. All these constraints enabled higher genetic gain up to 10.9% at the same level of additive genetic relationships or in lower relationships at the same gain when compared with conventional selection schemes ignoring relationships. Increases of inbreeding and genetic gain were associated with the number of selected sires. For the lowest level of the allowed average relationship at 10%, the optimal number of sires was 70 and the estimated breeding value for egg production of the selected group was 127.9. At the highest relationship constraint (16%), the optimal number of sires decreased to 15, and the average genetic value increased to 139.7. Contributions from selected sires and hens were used to develop specific mating plans to minimize inbreeding in the following generation by applying a simulated annealing algorithm. The additional reduction of average additive genetic relationships for matings was up to 44.9%. An innovative deterministic approach to estimate kinship coefficients between and within defined selection groups based on gene flow theory was applied to compare increases of inbreeding from random matings with layer populations undergoing selection. Large differences in rates of inbreeding were found, and they underline the necessity to establish selection tools controlling long-term relationships. Furthermore, it was suggested to use

Quantitative design of emergency monitoring network for river chemical spills based on discrete entropy theory.

Science.gov (United States)

Shi, Bin; Jiang, Jiping; Sivakumar, Bellie; Zheng, Yi; Wang, Peng

2018-05-01

Field monitoring strategy is critical for disaster preparedness and watershed emergency environmental management. However, development of such is also highly challenging. Despite the efforts and progress thus far, no definitive guidelines or solutions are available worldwide for quantitatively designing a monitoring network in response to river chemical spill incidents, except general rules based on administrative divisions or arbitrary interpolation on routine monitoring sections. To address this gap, a novel framework for spatial-temporal network design was proposed in this study. The framework combines contaminant transport modelling with discrete entropy theory and spectral analysis. The water quality model was applied to forecast the spatio-temporal distribution of contaminant after spills and then corresponding information transfer indexes (ITIs) and Fourier approximation periodic functions were estimated as critical measures for setting sampling locations and times. The results indicate that the framework can produce scientific preparedness plans of emergency monitoring based on scenario analysis of spill risks as well as rapid design as soon as the incident happened but not prepared. The framework was applied to a hypothetical spill case based on tracer experiment and a real nitrobenzene spill incident case to demonstrate its suitability and effectiveness. The newly-designed temporal-spatial monitoring network captured major pollution information at relatively low costs. It showed obvious benefits for follow-up early-warning and treatment as well as for aftermath recovery and assessment. The underlying drivers of ITIs as well as the limitations and uncertainty of the approach were analyzed based on the case studies. Comparison with existing monitoring network design approaches, management implications, and generalized applicability were also discussed. Copyright © 2018 Elsevier Ltd. All rights reserved.

Neutral theory of chemical reaction networks

International Nuclear Information System (INIS)

Lee, Sang Hoon; Holme, Petter; Minnhagen, Petter; Bernhardsson, Sebastian; Kim, Beom Jun

2012-01-01

To what extent do the characteristic features of a chemical reaction network reflect its purpose and function? In general, one argues that correlations between specific features and specific functions are key to understanding a complex structure. However, specific features may sometimes be neutral and uncorrelated with any system-specific purpose, function or causal chain. Such neutral features are caused by chance and randomness. Here we compare two classes of chemical networks: one that has been subjected to biological evolution (the chemical reaction network of metabolism in living cells) and one that has not (the atmospheric planetary chemical reaction networks). Their degree distributions are shown to share the very same neutral system-independent features. The shape of the broad distributions is to a large extent controlled by a single parameter, the network size. From this perspective, there is little difference between atmospheric and metabolic networks; they are just different sizes of the same random assembling network. In other words, the shape of the degree distribution is a neutral characteristic feature and has no functional or evolutionary implications in itself; it is not a matter of life and death. (paper)

Applying generalizability theory to examine the antecedents of perceived coach support.

Science.gov (United States)

Coussens, Adam Howard; Rees, Tim; Freeman, Paul

2015-02-01

Although social support is integral to the coaching process, there is only a limited understanding of the antecedents of perceived coach support. We applied generalizability theory to examine perceived coach support and its antecedents at perceiver, provider, and relational levels of analysis. Two studies were conducted in which athletes rated the degree to which they identified with a selection of coaches, and the personality, competency, and supportiveness of those coaches. Univariate analyses demonstrated that the relational component accounted for a significant amount of variance in perceived coach support in both studies. Multivariate analyses demonstrated that when athletes perceive specific coaches to be highly agreeable, competent, and individuals with whom they share a common identity, they also perceive these same coaches to be particularly supportive in comparison with other coaches.

Quantum dynamics of fast chemical reactions

Energy Technology Data Exchange (ETDEWEB)

Light, J.C. [Univ. of Chicago, IL (United States)

1993-12-01

The aims of this research are to explore, develop, and apply theoretical methods for the evaluation of the dynamics of gas phase collision processes, primarily chemical reactions. The primary theoretical tools developed for this work have been quantum scattering theory, both in time dependent and time independent forms. Over the past several years, the authors have developed and applied methods for the direct quantum evaluation of thermal rate constants, applying these to the evaluation of the hydrogen isotopic exchange reactions, applied wave packet propagation techniques to the dissociation of Rydberg H{sub 3}, incorporated optical potentials into the evaluation of thermal rate constants, evaluated the use of optical potentials for state-to-state reaction probability evaluations, and, most recently, have developed quantum approaches for electronically non-adiabatic reactions which may be applied to simplify calculations of reactive, but electronically adiabatic systems. Evaluation of the thermal rate constants and the dissociation of H{sub 3} were reported last year, and have now been published.

Chemical interactions and configurational disorder in silicate melts

Directory of Open Access Journals (Sweden)

G. Ottonello

2005-06-01

Full Text Available The Thermodynamics of quasi-chemical and polymeric models are briefly reviewed. It is shown that the two classes are mutually consistent, and that opportune conversion of the existing quasi-chemical parameterization of binary interactions in MO-SiO2 joins to polymeric models may be afforded without substantial loss of precision. It is then shown that polymeric models are extremely useful in deciphering the structural and reactive properties of silicate melts and glasses. They not only allow the Lux-Flood character of the dissolved oxides to be established, but also discriminate subordinate strain energy contributions to the Gibbs free energy of mixing from the dominant chemical interaction terms. This discrimination means that important information on the short-, medium- and long-range periodicity of this class of substances can be retrieved from thermodynamic analysis. Lastly, it is suggested that an important step forward in deciphering the complex topology of the inhomogeneity ranges observed at high SiO2 content can be performed by applying SCMF theory and, particularly, Matsen-Schick spectral analysis, hitherto applied only to rubberlike materials.

Nonequilibrium theory of flame propagation

International Nuclear Information System (INIS)

Merzhanov, A.G.

1995-01-01

The nonequilibrium theory of flame propagation is considered as applied to the following three processes of wave propagation: the combustion waves of the second kind, the combustion waves with broad reaction zones, and the combustion waves with chemical stages. Kinetic and combustion wave parameters are presented for different in composition mixtures of boron and transition metals, such as Zr, Hf, Ti, Nb, Ta, Mo, as well as for the Ta-N, Zr-C-H, Nb-B-O systems to illustrate specific features of the above-mentioned processes [ru

Stability of biogenic metal(loid) nanomaterials related to the colloidal stabilization theory of chemical nanostructures.

Science.gov (United States)

Piacenza, Elena; Presentato, Alessandro; Turner, Raymond J

2018-02-25

In the last 15 years, the exploitation of biological systems (i.e. plants, bacteria, mycelial fungi, yeasts, and algae) to produce metal(loid) (Me)-based nanomaterials has been evaluated as eco-friendly and a cost-effective alternative to the chemical synthesis processes. Although the biological mechanisms of biogenic Me-nanomaterial (Bio-Me-nanomaterials) production are not yet completely elucidated, a key advantage of such bio-nanostructures over those chemically synthesized is related to their natural thermodynamic stability, with several studies ascribed to the presence of an organic layer surrounding these Bio-Me-nanostructures. Different macromolecules (e.g. proteins, peptides, lipids, DNA, and polysaccharides) or secondary metabolites (e.g. flavonoids, terpenoids, glycosides, organic acids, and alkaloids) naturally produced by organisms have been indicated as main contributors to the stabilization of Bio-Me-nanostructures. Nevertheless, the chemical-physical mechanisms behind the ability of these molecules in providing stability to Bio-Me-nanomaterials are unknown. In this context, transposing the stabilization theory of chemically synthesized Me-nanomaterials (Ch-Me-nanomaterials) to biogenic materials can be used towards a better comprehension of macromolecules and secondary metabolites role as stabilizing agents of Bio-Me-nanomaterials. According to this theory, nanomaterials are generally featured by high thermodynamic instability in suspension, due to their high surface area and surface energy. This feature leads to the necessity to stabilize chemical nanostructures, even during or directly after their synthesis, through the development of (i) electrostatic, (ii) steric, or (iii) electrosteric interactions occurring between molecules and nanomaterials in suspension. Based on these three mechanisms, this review is focused on parallels between the stabilization of biogenic or chemical nanomaterials, suggesting which chemical-physical mechanisms may be

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

International Nuclear Information System (INIS)

Ge Hao; Qian Min; Qian Hong

2012-01-01

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

Rethinking wave-kinetic theory applied to zonal flows

Science.gov (United States)

Parker, Jeffrey

2017-10-01

Over the past two decades, a number of studies have employed a wave-kinetic theory to describe fluctuations interacting with zonal flows. Recent work has uncovered a defect in this wave-kinetic formulation: the system is dominated by the growth of (arbitrarily) small-scale zonal structures. Theoretical calculations of linear growth rates suggest, and nonlinear simulations confirm, that this system leads to the concentration of zonal flow energy in the smallest resolved scales, irrespective of the numerical resolution. This behavior results from the assumption that zonal flows are extremely long wavelength, leading to the neglect of key terms responsible for conservation of enstrophy. A corrected theory, CE2-GO, is presented; it is free of these errors yet preserves the intuitive phase-space mathematical structure. CE2-GO properly conserves enstrophy as well as energy, and yields accurate growth rates of zonal flow. Numerical simulations are shown to be well-behaved and not dependent on box size. The steady-state limit simplifies into an exact wave-kinetic form which offers the promise of deeper insight into the behavior of wavepackets. The CE2-GO theory takes its place in a hierarchy of models as the geometrical-optics reduction of the more complete cumulant-expansion statistical theory CE2. The new theory represents the minimal statistical description, enabling an intuitive phase-space formulation and an accurate description of turbulence-zonal flow dynamics. This work was supported by an NSF Graduate Research Fellowship, a US DOE Fusion Energy Sciences Fellowship, and US DOE Contract Nos. DE-AC52-07NA27344 and DE-AC02-09CH11466.

Informal Theory: The Ignored Link in Theory-to-Practice

Science.gov (United States)

Love, Patrick

2012-01-01

Applying theory to practice in student affairs is dominated by the assumption that formal theory is directly applied to practice. Among the problems with this assumption is that many practitioners believe they must choose between their lived experiences and formal theory, and that graduate students are taught that their experience "does not…

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.

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

Science.gov (United States)

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

2010-04-08

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. 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. 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. 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 identifying factors that may predict clinical behaviour

Gassmann Theory Applies to Nanoporous Media

Science.gov (United States)

Gor, Gennady Y.; Gurevich, Boris

2018-01-01

Recent progress in extraction of unconventional hydrocarbon resources has ignited the interest in the studies of nanoporous media. Since many thermodynamic and mechanical properties of nanoscale solids and fluids differ from the analogous bulk materials, it is not obvious whether wave propagation in nanoporous media can be described using the same framework as in macroporous media. Here we test the validity of Gassmann equation using two published sets of ultrasonic measurements for a model nanoporous medium, Vycor glass, saturated with two different fluids, argon, and n-hexane. Predictions of the Gassmann theory depend on the bulk and shear moduli of the dry samples, which are known from ultrasonic measurements and the bulk moduli of the solid and fluid constituents. The solid bulk modulus can be estimated from adsorption-induced deformation or from elastic effective medium theory. The fluid modulus can be calculated according to the Tait-Murnaghan equation at the solvation pressure in the pore. Substitution of these parameters into the Gassmann equation provides predictions consistent with measured data. Our findings set up a theoretical framework for investigation of fluid-saturated nanoporous media using ultrasonic elastic wave propagation.

Applying principles from the game theory to acute stroke care: Learning from the prisoner's dilemma, stag-hunt, and other strategies.

Science.gov (United States)

Saposnik, Gustavo; Johnston, S Claiborne

2016-04-01

Acute stroke care represents a challenge for decision makers. Decisions based on erroneous assessments may generate false expectations of patients and their family members, and potentially inappropriate medical advice. Game theory is the analysis of interactions between individuals to study how conflict and cooperation affect our decisions. We reviewed principles of game theory that could be applied to medical decisions under uncertainty. Medical decisions in acute stroke care are usually made under constrains: short period of time, with imperfect clinical information, limit understanding about patients and families' values and beliefs. Game theory brings some strategies to help us manage complex medical situations under uncertainty. For example, it offers a different perspective by encouraging the consideration of different alternatives through the understanding of patients' preferences and the careful evaluation of cognitive distortions when applying 'real-world' data. The stag-hunt game teaches us the importance of trust to strength cooperation for a successful patient-physician interaction that is beyond a good or poor clinical outcome. The application of game theory to stroke care may improve our understanding of complex medical situations and help clinicians make practical decisions under uncertainty. © 2016 World Stroke Organization.

Noddings's caring ethics theory applied in a paediatric setting.

Science.gov (United States)

Lundqvist, Anita; Nilstun, Tore

2009-04-01

Since the 1990s, numerous studies on the relationship between parents and their children have been reported on in the literature and implemented as a philosophy of care in most paediatric units. The purpose of this article is to understand the process of nurses' care for children in a paediatric setting by using Noddings's caring ethics theory. Noddings's theory is in part described from a theoretical perspective outlining the basic idea of the theory followed by a critique of her work. Important conceptions in her theory are natural caring (reception, relation, engrossment, motivational displacement, reciprocity) and ethical caring (physical self, ethical self, and ethical ideal). As a nurse one holds a duty of care to patients and, in exercising this duty, the nurse must be able to develop a relationship with the patient including giving the patient total authenticity in a 'feeling with' the patient. Noddings's theory is analysed and described in three examples from the paediatrics. In the first example, the nurse cared for the patient in natural caring while in the second situation, the nurse strived for the ethical caring of the patient. In the third example, the nurse rejected the impulse to care and deliberately turned her back to ethics and abandoned her ethical caring. According to the Noddings's theory, caring for the patient enables the nurse to obtain ethical insights from the specific type of nursing care which forms an important contribution to an overall increase of an ethical consciousness in the nurse.

Cressey’s fraud triangle (1953 and agency theory: study applied to brazilian banking institutions

Directory of Open Access Journals (Sweden)

Michele Rílany Rodrigues Machado

2017-08-01

Full Text Available This research examined if Cressey’s (1953 fraud triangle and the agency theory, jointly, enables investigate corporate fraud occurrence in Brazilian banking institutions. It was formulated  six research hypotheses were segregated in fraud triangle – pressure,  opportunity and rationalization – and measured by variables taken from the agency theory, criminology and empirical papers on corporate fraud. The identification of probability of fraud occurrence was operationalized from multinomial logistic model, applied to data of 44 banking, for the period between January 2001 and December 2012. For element pressure, hypotheses No. 01 was confirmed, since this showed that the lower an institution’s previous performance, the greater probability there is of fraudulent events occurring in the future.  In the element of opportunity, the hypothesis No. 03 was confirmed, which showed that low corporate governance indicators increased the possibility of fraud occurrences.  In rationalization element, the hypothesis No. 08 was confirmed, therefore, the predominance of women in management reduces the probability of fraud.  We thereby conclude that Cressey’s Triangle, when combined with the theory of agency is an appropriate research instrument to use when carrying out an investigation into corporate fraud occurrence in banking institutions.

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. Copyright © 2015 The Author. Published by Elsevier Ltd.. All rights reserved.

Decision theory applied to radioactive repository construction

International Nuclear Information System (INIS)

Heilbron Filho, Paulo Fernando Lavalle; Pontedeiro, Elizabeth May

2001-01-01

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

A coupled theory for chemically active and deformable solids with mass diffusion and heat conduction

Science.gov (United States)

Zhang, Xiaolong; Zhong, Zheng

2017-10-01

To analyse the frequently encountered thermo-chemo-mechanical problems in chemically active material applications, we develop a thermodynamically-consistent continuum theory of coupled deformation, mass diffusion, heat conduction and chemical reaction. Basic balance equations of force, mass and energy are presented at first, and then fully coupled constitutive laws interpreting multi-field interactions and evolving equations governing irreversible fluxes are constructed according to the energy dissipation inequality and the chemical kinetics. To consider the essential distinction between mass diffusion and chemical reactions in affecting free energy and dissipations of a highly coupled system, we regard both the concentrations of diffusive species and the extent of reaction as independent state variables. This new formulation then distinguishes between the energy contribution from the diffusive species entering the solid and that from the subsequent chemical reactions occurring among these species and the host solid, which not only interact with stresses or strains in different manners and on different time scales, but also induce different variations of solid microstructures and material properties. Taking advantage of this new description, we further establish a specialized isothermal model to predict precisely the transient chemo-mechanical response of a swelling solid with a proposed volumetric constraint that accounts for material incompressibility. Coupled kinetics is incorporated to capture the volumetric swelling of the solid caused by imbibition of external species and the simultaneous dilation arised from chemical reactions between the diffusing species and the solid. The model is then exemplified with two numerical examples of transient swelling accompanied by chemical reaction. Various ratios of characteristic times of diffusion and chemical reaction are taken into account to shed light on the dependency on kinetic time scales of evolution patterns for

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.

Determination of trapping parameters and the chemical diffusion coefficient from hydrogen permeation experiments

International Nuclear Information System (INIS)

Svoboda, J.; Mori, G.; Prethaler, A.; Fischer, F.D.

2014-01-01

Highlights: • A modeling study for diffusion of hydrogen with traps is presented. • Introduction of a new chemical diffusion coefficient. • Density of traps and average depth of traps can be determined. • Lattice diffusion and sub-surface concentration of atomic hydrogen can be determined. - Abstract: An improved diffusion theory accounting for trapping effects is applied to evaluation of hydrogen permeation experiments performed for pure iron and pearlitic and martensitic steels. The trapping parameters as molar volume and depth of traps are determined by fitting experiments by simulations based on the theory. The concentration-dependent chemical diffusion coefficient of hydrogen is extracted indicating that the trapping effect on diffusion in pure iron and pearlitic steel is negligible. However, it is significant for martensitic steel, for which the chemical diffusion coefficient cannot be considered as concentration-independent as it is established in current standards

An extended risk assessment approach for chemical plants applied to a study related to pipe ruptures

International Nuclear Information System (INIS)

Milazzo, Maria Francesca; Aven, Terje

2012-01-01

Risk assessments and Quantitative Risk Assessment (QRA) in particular have been used in the chemical industry for many years to support decision-making on the choice of arrangements and measures associated with chemical processes, transportation and storage of dangerous substances. The assessments have been founded on a risk perspective seeing risk as a function of frequency of events (probability) and associated consequences. In this paper we point to the need for extending this approach to place a stronger emphasis on uncertainties. A recently developed risk framework designed to better reflect such uncertainties is presented and applied to a chemical plant and specifically the analysis of accidental events related to the rupture of pipes. Two different ways of implementing the framework are presented, one based on the introduction of probability models and one without. The differences between the standard approach and the extended approaches are discussed from a theoretical point of view as well as from a practical risk analyst perspective.

Applying Psychological Theories to Promote Long-Term Maintenance of Health Behaviors

Science.gov (United States)

Joseph, Rodney P.; Daniel, Casey L.; Thind, Herpreet; Benitez, Tanya J.; Pekmezi, Dori

2014-01-01

Behavioral health theory provides a framework for researchers to design, implement, and evaluate the effects of health promotion programs. However, limited research has examined theories used in interventions to promote long-term maintenance of health behaviors. The purpose of this review was to evaluate the available literature and identify prominent behavioral health theories used in intervention research to promote maintenance of health behaviors. We reviewed theories used in intervention research assessing long-term maintenance (≥ 6 months post-intervention) of physical activity, weight loss, and smoking cessation. Five prominent behavioral theories were referenced by the 34 studies included in the review: Self-Determination Theory, Theory of Planned Behavior, Social Cognitive Theory, Transtheoretical Model, and Social Ecological Model. Descriptions and examples of applications of these theories are provided. Implications for future research are discussed. PMID:28217036

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

International Nuclear Information System (INIS)

Procaccia, H.; Cordier, R.; Muller, S.

1994-11-01

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

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…

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

An Exploration of School Communication Approaches for Newly Arrived EAL Students: Applying Three Dimensions of Organisational Communication Theory

Science.gov (United States)

Schneider, Claudia; Arnot, Madeleine

2018-01-01

This article explores the modes of school communication associated with language and cultural diversity, demonstrating how organisational communication theory can be applied to the analysis of schools' communication responses to the presence of pupils who have English as an additional language (EAL). The article highlights three analytical…

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)

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

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

Directory of Open Access Journals (Sweden)

Emma Brazel

2009-10-01

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

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.

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.

Teaching laryngeal endoscopy skills to speech and language therapists: applying learning theory to optimize practical skills mastery.

Science.gov (United States)

Robinson, H Fiona; Dennick, Reg

2015-06-01

This review was carried out to highlight relevant learning theory and its application to the teaching of endoscopic skills to speech and language therapists (SLTs). This article explains the most relevant models from Constructivist, Experiential and Humanistic Learning Theory, a combination that has been described as Constructive Experience, and describes the relevance and the benefits of applying educational frameworks in course design. This approach has been formally used to design and deliver practical skills teaching in medicine. SLTs carry out endoscopic evaluation of the larynx (EEL) to provide information for evaluation and rehabilitation of voice and swallowing disorders. These are essential procedures in ear, nose and throat, voice and swallowing specialist centres. Training in endoscopy skills for SLTs working in the ear, nose and throat specialist centres in the United Kingdom has traditionally been provided external to the local clinic environment as 1 or 2-day courses. In one survey in the United Kingdom, 79% of SLTs reported that they did not acquire the depth of skill required to carry out EEL autonomously after attending such courses. Course development to teach practical skills should be underpinned by educational theory. One EEL course in the United Kingdom is described, wherein sessions are interactive and experiential, promoting deep learning, constructive feedback and reflection, enriched by the completion of logs and portfolios. From course evaluations, all the learners met the learning objectives, developing and applying skills to become confident endoscopists in autonomous clinical practice.

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.

A Future of Communication Theory: Systems Theory.

Science.gov (United States)

Lindsey, Georg N.

Concepts of general systems theory, cybernetics and the like may provide the methodology for communication theory to move from a level of technology to a level of pure science. It was the purpose of this paper to (1) demonstrate the necessity of applying systems theory to the construction of communication theory, (2) review relevant systems…

Optimal control theory applied to fusion plasma thermal stabilization

International Nuclear Information System (INIS)

Sager, G.; Miley, G.; Maya, I.

1985-01-01

Many authors have investigated stability characteristics and performance of various burn control schemes. The work presented here represents the first application of optimal control theory to the problem of fusion plasma thermal stabilization. The objectives of this initial investigation were to develop analysis methods, demonstrate tractability, and present some preliminary results of optimal control theory in burn control research

Concept of spatial channel theory applied to reactor shielding analysis

International Nuclear Information System (INIS)

Williams, M.L.; Engle, W.W. Jr.

1977-01-01

The concept of channel theory is used to locate spatial regions that are important in contributing to a shielding response. The method is analogous to the channel-theory method developed for ascertaining important energy channels in cross-section analysis. The mathematical basis for the theory is shown to be the generalized reciprocity relation, and sample problems are given to exhibit and verify properties predicted by the mathematical equations. A practical example is cited from the shielding analysis of the Fast Flux Test Facility performed at Oak Ridge National Laboratory, in which a perspective plot of channel-theory results was found useful in locating streaming paths around the reactor cavity shield

Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations

Science.gov (United States)

Abdelsalam, Hazem; Elhaes, Hanan; Ibrahim, Medhat A.

2018-03-01

The energy gap and dipole moment of chemically functionalized graphene quantum dots are investigated by density functional theory. The energy gap can be tuned through edge passivation by different elements or groups. Edge passivation by oxygen considerably decreases the energy gap in hexagonal nanodots. Edge states in triangular quantum dots can also be manipulated by passivation with fluorine. The dipole moment depends on: (a) shape and edge termination of the quantum dot, (b) attached group, and (c) position to which the groups are attached. Depending on the position of attached groups, the total dipole can be increased, decreased, or eliminated.

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…

Applying Attention Restoration Theory to Understand and Address Clergy's Need to Restore Cognitive Capacity.

Science.gov (United States)

Gill, Chelsea; Packer, Jan; Ballantyne, Roy

2018-02-06

Attention Restoration Theory is applied to explore the causes and consequences of mental fatigue in clergy and suggest practical interventions to restore cognitive wellbeing. Previous research has investigated the physical and emotional health and wellbeing of clergy, but has largely neglected clergy cognitive wellbeing. Due to the demanding nature of their work, clergy are particularly susceptible to mental fatigue and depletion of their capacity to maintain attention. Symptoms include inability to focus attention, inhibit distractions, make decisions or solve problems. Mental fatigue can be overcome, and cognitive capacity restored, by spending time in restorative environments that allow directed attention to rest.

Application of GRA method, dynamic analysis and fuzzy set theory in evaluation and selection of emergency treatment technology for large scale phenol spill incidents

Science.gov (United States)

Zhao, Jingjing; Yu, Lean; Li, Lian

2017-05-01

Select an appropriate technology in an emergency response is a very important issue with various kinds of chemical contingency spills frequently taking place. Due to the complexity, fuzziness and uncertainties of the chemical contingency spills, the theory of GRA method, dynamic analysis combined with fuzzy set theory will be appropriately applied to selection and evaluation of emergency treatment technology. Finally, a emergency phenol spill accidence occurred in highway is provided to illustrate the applicability and feasibility of the proposed methods.

Learning Theory Applied to the Biology Classroom.

Science.gov (United States)

Novak, Joseph D.

1980-01-01

The material presented in this article is intended to help students learn how to learn. The seven key concepts of David Ausubel's assimilation theory for cognitive learning are discussed with reference to the classroom. Concept mapping is suggested as a tool for demonstrating how the seven key concepts function. (SA)

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

Science.gov (United States)

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

2011-01-01

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

Modelling of simultaneous mass and heat transfer with chemical reaction using the Maxwell-Stefan theory II. Non-isothermal study

NARCIS (Netherlands)

Frank, M.J.W.; Kuipers, J.A.M.; Krishna, R.; van Swaaij, W.P.M.

1995-01-01

In Part I a general applicable model has been developed which calculates mass and heat transfer fluxes through a vapour/gas-liquid interface in case a reversible chemical reaction with associated heat effect takes place in the liquid phase. In this model the Maxwell-Stefan theory has been used to

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

NARCIS (Netherlands)

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

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

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

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.

Model of the dissociative recombination of molecular ions based on the statistical 'phase-space theory'

International Nuclear Information System (INIS)

Foltin, M.; Lukac, P.; Morva, I.; Foltin, V.

2004-01-01

In the paper the statistical 'phase-space theory' extended for chemical reactions and for dissociative recombination of polyatomic ions is applied to the indirect and direct dissociative recombination of diatomic ions with electrons. Numerical calculations are made for molecular neon ion. The good agreement is obtained with experimental results (Authors)

Applying Bayesian decision theory to assess reprocessing economic and social cost-benefits

International Nuclear Information System (INIS)

Heising, C.D.

1978-01-01

Bayesian decision theory, combined with conventional systems analysis techniques into the discipline called decision analysis, has been applied in this work to assess economic and social cost-benefits associated with reprocessing nuclear fuel. Particular attention in this paper is given to the models which have been developed to place numerical estimates in dollar terms on the three categories of social risks that have been identified with reprocessing. These categories include: (1) health, environment, and safety, (2) diversion of fissile material, including sabotage, terrorist acts, and subnational diversion, and (3) nuclear proliferation, defined to be a diversion at the national level to obtain weapons capability. The emphasis is placed on the third category, as proliferation risk has not been treated elsewhere in a quantitative fashion; most arguments have in the main been qualitative conjectures put forth by political scientists

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.

Chemical defences against herbivores

DEFF Research Database (Denmark)

Pavia, Henrik; Baumgartner, Finn; Cervin, Gunnar

2012-01-01

This chapter focuses on the recent and emerging research involving chemical defences against herbivory in aquatic primary producers. It provides an overview of plant chemical defence theories and highlights recent research on aquatic primary producers addressing a number of aspects...... of these theories, concluding with new chemical approaches to tackle the questions and suggestions for future research directions. It explains that aquatic primary producers are a taxonomically and functionally diverse group of organisms that includes macroalgae, microalgae, and vascular plants. It also states...... that despite the fact that aquatic primary producers constitute a large and diverse group of organisms that vary in their evolutionary histories, selection for chemical defences to resist or reduce grazing are commonplace across the phylogenetic boundaries....

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

International Nuclear Information System (INIS)

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

2015-01-01

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

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…

Theory X and Theory Y in the Organizational Structure.

Science.gov (United States)

Barry, Thomas J.

This document defines contrasting assumptions about the labor force--theory X and theory Y--and shows how they apply to the pyramid organizational structure, examines the assumptions of the two theories, and finally, based on a survey and individual interviews, proposes a merger of theories X and Y to produce theory Z. Organizational structures…

Applying policy network theory to policy-making in China: the case of urban health insurance reform.

Science.gov (United States)

Zheng, Haitao; de Jong, Martin; Koppenjan, Joop

2010-01-01

In this article, we explore whether policy network theory can be applied in the People's Republic of China (PRC). We carried out a literature review of how this approach has already been dealt with in the Chinese policy sciences thus far. We then present the key concepts and research approach in policy networks theory in the Western literature and try these on a Chinese case to see the fit. We follow this with a description and analysis of the policy-making process regarding the health insurance reform in China from 1998 until the present. Based on this case study, we argue that this body of theory is useful to describe and explain policy-making processes in the Chinese context. However, limitations in the generic model appear in capturing the fundamentally different political and administrative systems, crucially different cultural values in the applicability of some research methods common in Western countries. Finally, we address which political and cultural aspects turn out to be different in the PRC and how they affect methodological and practical problems that PRC researchers will encounter when studying decision-making processes.

Some Considerations on the Fundamentals of Chemical Kinetics: Steady State, Quasi-Equilibrium, and Transition State Theory

Science.gov (United States)

Perez-Benito, Joaquin F.

2017-01-01

The elementary reaction sequence A ? I ? Products is the simplest mechanism for which the steady-state and quasi-equilibrium kinetic approximations can be applied. The exact integrated solutions for this chemical system allow inferring the conditions that must fulfill the rate constants for the different approximations to hold. A graphical…

A new perturbative approximation applied to supersymmetric quantum field theory

International Nuclear Information System (INIS)

Bender, C.M.; Milton, K.A.; Pinsky, S.S.; Simmons, L.M. Jr.; Los Alamos National Lab.

1988-01-01

We show that a recently proposed graphical perturbative calculational scheme in quantum field theory is consistent with global supersymmetry invariance. We examine a two-dimensional supersymmetric quantum field theory in which we do not known of any other means for doing analytical calculations. We illustrate the power of this new technique by computing the ground-state energy density E to second order in this new perturbation theory. We show that there is a beautiful and delicate cancellation between infinite classes of graphs which leads to the result that E=0. (orig.)

Structural studies of crystals of organic and organoelement compounds using modern quantum chemical calculations within the framework of the density functional theory

International Nuclear Information System (INIS)

Korlyukov, Alexander A; Antipin, Mikhail Yu

2012-01-01

The review generalizes the results of structural studies of crystals of organic and organometallic compounds by modern quantum chemical calculations within the framework of the density functional theory reported in the last decade. Features of the software for such calculations are discussed. Examples of the use of quantum chemical calculations for the studies of the electronic structure, spectroscopic and other physicochemical properties of molecular crystals are presented. The bibliography includes 223 references.

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

OpenAIRE

Eugen ROTARESCU

2012-01-01

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

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…

Graph theory applied to noise and vibration control in statistical energy analysis models.

Science.gov (United States)

Guasch, Oriol; Cortés, Lluís

2009-06-01

A fundamental aspect of noise and vibration control in statistical energy analysis (SEA) models consists in first identifying and then reducing the energy flow paths between subsystems. In this work, it is proposed to make use of some results from graph theory to address both issues. On the one hand, linear and path algebras applied to adjacency matrices of SEA graphs are used to determine the existence of any order paths between subsystems, counting and labeling them, finding extremal paths, or determining the power flow contributions from groups of paths. On the other hand, a strategy is presented that makes use of graph cut algorithms to reduce the energy flow from a source subsystem to a receiver one, modifying as few internal and coupling loss factors as possible.

Density functional theory study of chemical sensing on surfaces of single-layer MoS2 and graphene

International Nuclear Information System (INIS)

Mehmood, F.; Pachter, R.

2014-01-01

In this work, density functional theory (DFT) calculations have been used to investigate chemical sensing on surfaces of single-layer MoS 2 and graphene, considering the adsorption of the chemical compounds triethylamine, acetone, tetrahydrofuran, methanol, 2,4,6-trinitrotoluene, o-nitrotoluene, o-dichlorobenzene, and 1,5-dicholoropentane. Physisorption of the adsorbates on free-standing surfaces was analyzed in detail for optimized material structures, considering various possible adsorption sites. Similar adsorption characteristics for the two surface types were demonstrated, where inclusion of a correction to the DFT functional for London dispersion was shown to be important to capture interactions at the interface of molecular adsorbate and surface. Charge transfer analyses for adsorbed free-standing surfaces generally demonstrated very small effects. However, charge transfer upon inclusion of the underlying SiO 2 substrate rationalized experimental observations for some of the adsorbates considered. A larger intrinsic response for the electron-donor triethylamine adsorbed on MoS 2 as compared to graphene was demonstrated, which may assist in devising chemical sensors for improved sensitivity

Applied social geography

OpenAIRE

Hilpert, Markus

2002-01-01

Applied social geography : management of spatial planning in reflective discourse ; research perspectives towards a ‚Theory of Practice‘. - In: Geografija in njene aplikativne moˆznosti = Prospects of applied geography. - Ljubljana : Oddelek za Geografijo, Filozofska Fakulteta, 2002. S. 29-39. - (Dela / Oddelek za geografijo Filozofske fakultete v Ljubljani ; 18)

Improved performance of the microbial electrolysis desalination and chemical-production cell with enlarged anode and high applied voltages.

Science.gov (United States)

Ye, Bo; Luo, Haiping; Lu, Yaobin; Liu, Guangli; Zhang, Renduo; Li, Xiao

2017-11-01

The aim of this study was to improve performance of the microbial electrolysis desalination and chemical-production cell (MEDCC) using enlarged anode and high applied voltages. MEDCCs with anode lengths of 9 and 48cm (i.e., the 9cm-anode MEDCC and 48cm-anode MEDCC, respectively) were tested under different voltages (1.2-3.0V). Our results demonstrated for the first time that the MEDCC could maintain high performance even under the applied voltage higher than that for water dissociation (i.e., 1.8V). Under the applied voltage of 2.5V, the maximum current density in the 48cm-anode MEDCC reached 32.8±2.6A/m 2 , which is one of the highest current densities reported so far in the bioelectrochemical system (BES). The relative abundance of Geobacter was changed along the anode length. Our results show the great potential of the BES with enlarged anode and high applied voltages. Copyright © 2017 Elsevier Ltd. All rights reserved.

Development of a theory of implementation and integration: Normalization Process Theory

Directory of Open Access Journals (Sweden)

May Carl R

2009-05-01

Full Text Available Abstract Background Theories are important tools in the social and natural sciences. The methods by which they are derived are rarely described and discussed. Normalization Process Theory explains how new technologies, ways of acting, and ways of working become routinely embedded in everyday practice, and has applications in the study of implementation processes. This paper describes the process by which it was built. Methods Between 1998 and 2008, we developed a theory. We derived a set of empirical generalizations from analysis of data collected in qualitative studies of healthcare work and organization. We developed an applied theoretical model through analysis of empirical generalizations. Finally, we built a formal theory through a process of extension and implication analysis of the applied theoretical model. Results Each phase of theory development showed that the constructs of the theory did not conflict with each other, had explanatory power, and possessed sufficient robustness for formal testing. As the theory developed, its scope expanded from a set of observed regularities in data with procedural explanations, to an applied theoretical model, to a formal middle-range theory. Conclusion Normalization Process Theory has been developed through procedures that were properly sceptical and critical, and which were opened to review at each stage of development. The theory has been shown to merit formal testing.

How Work Positions Affect the Research Activity and Information Behaviour of Laboratory Scientists in the Research Lifecycle: Applying Activity Theory

Science.gov (United States)

Kwon, Nahyun

2017-01-01

Introduction: This study was conducted to investigate the characteristics of research and information activities of laboratory scientists in different work positions throughout a research lifecycle. Activity theory was applied as the conceptual and analytical framework. Method: Taking a qualitative research approach, in-depth interviews and field…

Selected readings in chemical kinetics

CERN Document Server

Back, Margaret H

2013-01-01

Selected Readings in Chemical Kinetics covers excerpts from 12 papers in the field of general and gas-phase kinetics. The book discusses papers on the laws of connexion between the conditions of a chemical change and its amount; on the reaction velocity of the inversion of the cane sugar by acids; and the calculation in absolute measure of velocity constants and equilibrium constants in gaseous systems. The text then tackles papers on simple gas reactions; on the absolute rate of reactions in condensed phases; on the radiation theory of chemical action; and on the theory of unimolecular reacti

Z-1 perturbation theory applied to the correlation energy problem of atoms

International Nuclear Information System (INIS)

Robinson, B.H.

1975-01-01

Rayleigh--Schroedinger Perturbation Theory is applied to obtain directly exact and explicit analytic formulas for the electron correlation energies of N electron systems in terms of their pairwise interactions through second order in Z -1 , where Z is the nucleus of the atom. It is demonstrated that the second order correlation energy may be expressed as exactly the sum of pairwise correlation energies. In the case of no zeroth order degeneracy, the zeroth and first order terms vanish. The expression for the pairwise energies is an infinite sum, all terms of which are of the same sign. There is no numerical differencing. In the case of zeroth order degeneracy it is shown that the above statement concerning the second order energy still holds, but the expressions are a bit more complicated. It is shown that they ''almost'' reduce to a much simpler form. Also, the computation of the first order correlation energy is considered

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

Haematological malignancies in childhood in Croatia: Investigating the theories of depleted uranium, chemical plant damage and 'population mixing'

International Nuclear Information System (INIS)

Labar, B.; Rudan, I.; Ivankovic, D.; Biloglav, Z.; Mrsic, M.; Strnad, M.; Fucic, A.; Znaor, A.; Bradic, T.; Campbell, H.

2004-01-01

Some of potential causes proposed to explain the reported increase of haematological malignancies in childhood during or after the war period in several countries include depleted uranium, chemical pollution and population mixing theory. The aim of this study was to define the population of Croatian children aged 0-14 years who were potentially exposed to each of those risks during the war and to investigate any possible association between the exposure and the incidence of haematological malignancies. The authors analyzed the data reported by the Cancer Registry of Croatia during the pre-war period (1986-1990), war period (1991-1995) and post-war period (1996-1999). In the group of 10 counties potentially exposed to depleted uranium and two counties where chemical war damage occurred, no significant difference in incidence of the studied haematological malignancies was noted in comparison to pre-war period. The incidence of lymphatic leukaemia significantly increased in four counties where population mixing had occurred during the war period, supporting the 'mixing theory'. In those counties, the incidence of Hodgkin's lymphoma decreased during and after the war. In Croatia as a whole, decreases in incidence of myeloid leukaemias during war and non-Hodgkin lymphoma after the war were noted

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

NARCIS (Netherlands)

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

2001-01-01

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

The Chemical Percolation Devolatilization Model Applied to the Devolatilization of Coal in High Intensity Acoustic Fields

Directory of Open Access Journals (Sweden)

Veras Carlos A. G.

2002-01-01

Full Text Available The chemical percolation devolatilization model (CPD was extended for the prediction of drying and devolatilization of coal particles in high intensity acoustic fields found in Rijke tube reactors. The acoustic oscillations enhance the heat and mass transfer processes in the fuel bed as well as in the freeboard, above the grate. The results from simulations in a Rijke tube combustor have shown an increase in the rate of water evaporation and thermal degradation of the particles. The devolatilization model, based on chemical percolation, applied in pulsating regime allowed the dynamic prediction on the yields of CO, CO2, CH4, H2O, other light gases as well as tar which are important on ignition and stabilization of flames. The model predicted the quantity and form of nitrogen containing species generated during devolatilization, for which knowledge is strategically indispensable for reducing pollutant emissions (NOx in flames under acoustic excitation .

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.

Quantum chemical calculations of using density functional theory ...

Indian Academy of Sciences (India)

K RACKESH JAWAHER

2018-02-15

Feb 15, 2018 ... Quantum chemical calculations have been employed to study the molecular effects produced by. Cr2O3/SnO2 optimised structure. ... are exploited in solar cells [2], high-capacity lithium– storage [3], solid-state chemical ..... bond distance of metal–oxygen is positively (0.5 Е) deviated to oxygen–oxygen ...

Morse theory interpretation of topological quantum field theories

International Nuclear Information System (INIS)

Labastida, J.M.F.

1989-01-01

Topological quantum field theories are interpreted as a generalized form of Morse theory. This interpretation is applied to formulate the simplest topological quantum field theory: Topological quantum mechanics. The only non-trivial topological invariant corresponding to this theory is computed and identified with the Euler characteristic. Using field theoretical methods this topological invariant is calculated in different ways and in the process a proof of the Gauss-Bonnet-Chern-Avez formula as well as some results of degenerate Morse theory are obtained. (orig.)

Applying Chaos Theory to Careers: Attraction and Attractors

Science.gov (United States)

Pryor, Robert G. L.; Bright, Jim E. H.

2007-01-01

This article presents the Chaos Theory of Careers with particular reference to the concepts of "attraction" and "attractors". Attractors are defined in terms of characteristic trajectories, feedback mechanisms, end states, ordered boundedness, reality visions and equilibrium and fluctuation. The identified types of attractors (point, pendulum,…

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…

Massive IIA string theory and Matrix theory compactification

International Nuclear Information System (INIS)

Lowe, David A.; Nastase, Horatiu; Ramgoolam, Sanjaye

2003-01-01

We propose a Matrix theory approach to Romans' massive Type IIA supergravity. It is obtained by applying the procedure of Matrix theory compactifications to Hull's proposal of the massive Type IIA string theory as M-theory on a twisted torus. The resulting Matrix theory is a super-Yang-Mills theory on large N three-branes with a space-dependent noncommutativity parameter, which is also independently derived by a T-duality approach. We give evidence showing that the energies of a class of physical excitations of the super-Yang-Mills theory show the correct symmetry expected from massive Type IIA string theory in a lightcone quantization

Role of the chemical engineering technician in applied research related to tritium separation from aqueous effluents

International Nuclear Information System (INIS)

Nelson, S.D.

1978-01-01

Applied research and development activities related to the removal of tritium from aqueous effluent streams have presented broad opportunities to the chemical engineering technician for professional growth. Technician job activities involve operating complex analytical instrumentation and constructing, maintaining, and operating experimental electrolysis apparatus. The technician is a member of a professional team including scientific, engineering, and other technical personnel and as such is expected to exercise creative thought. Proximity of a large university and availability of formalized ''in house'' training courses provide incentives for technicians to broaden their academic base concurrent with their work involvement

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…

Applying Item Response Theory to the Development of a Screening Adaptation of the Goldman-Fristoe Test of Articulation-Second Edition

Science.gov (United States)

Brackenbury, Tim; Zickar, Michael J.; Munson, Benjamin; Storkel, Holly L.

2017-01-01

Purpose: Item response theory (IRT) is a psychometric approach to measurement that uses latent trait abilities (e.g., speech sound production skills) to model performance on individual items that vary by difficulty and discrimination. An IRT analysis was applied to preschoolers' productions of the words on the Goldman-Fristoe Test of…

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

Global Controllability of Chemical Reactions

OpenAIRE

Drexler, Dániel András; Tóth, János

2015-01-01

Controllability of chemical reactions is an important problem in chemical engineering science. In control theory, analysis of the controllability of linear systems is well-founded, however the dynamics of chemical reactions is usually nonlinear. Global controllability properties of chemical reactions are analyzed here based on the Lie-algebra of the vector fields associated to elementary reactions. A chemical reaction is controllable almost everywhere if all the reaction rate coefficients can...

Towards a theory of tiered testing.

Science.gov (United States)

Hansson, Sven Ove; Rudén, Christina

2007-06-01

Tiered testing is an essential part of any resource-efficient strategy for the toxicity testing of a large number of chemicals, which is required for instance in the risk management of general (industrial) chemicals, In spite of this, no general theory seems to be available for the combination of single tests into efficient tiered testing systems. A first outline of such a theory is developed. It is argued that chemical, toxicological, and decision-theoretical knowledge should be combined in the construction of such a theory. A decision-theoretical approach for the optimization of test systems is introduced. It is based on expected utility maximization with simplified assumptions covering factual and value-related information that is usually missing in the development of test systems.

Instrumental Neutron Activation Analysis applied to the study of chemical element accumulation in organs of Rhinella schneideri (Werner, 1894)

Energy Technology Data Exchange (ETDEWEB)

Bardini Junior, Claudiney; Fernandes, Elisabete A. de Nadai, E-mail: lis@cena.usp.br [Centro de Energia Nuclear na Agricultura (CENA/USP), Piracicaba, SP (Brazil); Santos, Katarine M. Barbosa; Silva Neto, Luiz J. da; Santos, Robson A. dos; Silva, Karolayne E.M.; França, Elvis J. de, E-mail: ejfranca@cnen.gov.br [Centro Regional de Ciências Nucleares do Nordeste (DIAMB/CRCN-NE/CNEN-PE), Recife, PE (Brazil). Div. de Monitoração Ambiental

2017-07-01

Instrumental Neutron Activation Analysis (INAA) is a multielementar technique with high sensitivity, and can be applied to study small samples. Therefore, this research proposes using the INAA for quantifying the accumulation of chemical elements in organs of anuran amphibians Rhinella schneideri (Werner, 1894). Male individuals were collected on areas with anthropogenic influence close to water resources on the campus of ESALQ/USP in 2009. The animals were sacrificed in a cold chamber and dissected to separate their kidneys, livers, lungs and skins. After cleaning, the organs were lyophilized and pulverized. Samples weighing from 200 to 500 mg were placed in polyethylene capsules to be irradiated. The INAA technique, based on the bombardment of samples with neutrons for the production of radionuclides, was applied using the Nuclear Research Reactor of the Nuclear and Energy Research Institute. Portions of certified reference materials were used to evaluate the quality of the analytical procedure. The mass fractions were quantified by the k0 method, and the results indicated differences among the As, Br, Co, Cr, Fe, Hg, Sc, Se and Zn concentrations in the analyzed organs. Therefore, it was possible to calculate the bioaccumulation indexes relative to these chemical elements for the species. In addition, it was possible to infer the contamination pathways: As, Br, Co, Cr and Se by ingestion and Co, Fe, Hg, Sc and Zn by contact, which corroborated the usage of R. schneideri anuran as a biomonitor of chemical elements. (author)

Instrumental Neutron Activation Analysis applied to the study of chemical element accumulation in organs of Rhinella schneideri (Werner, 1894)

International Nuclear Information System (INIS)

Bardini Junior, Claudiney; Fernandes, Elisabete A. de Nadai; Santos, Katarine M. Barbosa; Silva Neto, Luiz J. da; Santos, Robson A. dos; Silva, Karolayne E.M.; França, Elvis J. de

2017-01-01

Instrumental Neutron Activation Analysis (INAA) is a multielementar technique with high sensitivity, and can be applied to study small samples. Therefore, this research proposes using the INAA for quantifying the accumulation of chemical elements in organs of anuran amphibians Rhinella schneideri (Werner, 1894). Male individuals were collected on areas with anthropogenic influence close to water resources on the campus of ESALQ/USP in 2009. The animals were sacrificed in a cold chamber and dissected to separate their kidneys, livers, lungs and skins. After cleaning, the organs were lyophilized and pulverized. Samples weighing from 200 to 500 mg were placed in polyethylene capsules to be irradiated. The INAA technique, based on the bombardment of samples with neutrons for the production of radionuclides, was applied using the Nuclear Research Reactor of the Nuclear and Energy Research Institute. Portions of certified reference materials were used to evaluate the quality of the analytical procedure. The mass fractions were quantified by the k0 method, and the results indicated differences among the As, Br, Co, Cr, Fe, Hg, Sc, Se and Zn concentrations in the analyzed organs. Therefore, it was possible to calculate the bioaccumulation indexes relative to these chemical elements for the species. In addition, it was possible to infer the contamination pathways: As, Br, Co, Cr and Se by ingestion and Co, Fe, Hg, Sc and Zn by contact, which corroborated the usage of R. schneideri anuran as a biomonitor of chemical elements. (author)

Lattice simulations of QCD-like theories at finite baryon density

Energy Technology Data Exchange (ETDEWEB)

Scior, Philipp Friedrich

2016-07-13

The exploration of the phase diagram of quantum chromodynamics (QCD) is of great importance to describe e.g. the properties of neutron stars or heavy-ion collisions. Due to the sign problem of lattice QCD at finite chemical potential we need effective theories to study QCD at finite density. Here, we use a three-dimensional Polyakov-loop theory to study the phase diagrams of QCD-like theories. In particular, we investigate the heavy quark limit of the QCD-like theories where the effective theory can be derived from the full theory by a combined strong coupling and hopping expansion. This expansion can be systematically improved order by order. Since there is no sign problem for the QCD-like theories we consider, we can compare our results to data from lattice calculations of the full theories to make qualitative and quantitative statements of the effective theory's validity. We start by deriving the effective theory up to next-to-next-to leading-order, in particular for two-color and G{sub 2}-QCD where replace the three colors in QCD with only two colors or respectively replace the gauge group SU(3) of QCD with G{sub 2}. We will then apply the effective theory at finite temperature mainly to test the theory and the implementation but also to make some predictions for the deconfinement phase transition in G{sub 2} Yang-Mills theory. Finally, we turn our attention to the cold and dense regime of the phase diagram where we observe a sharp increase of the baryon density with the quark chemical potential μ, when μ reaches half the diquark mass. At vanishing temperature this is expected to happen in a quantum phase transition with Bose-Einstein-condensation of diquarks. In contrast to the liquid-gas transition in QCD, the phase transition to the Bose-Einstein condensate is continuous. We find evidence that the effective theories for heavy quarks are able to describe the qualitative difference between first and second order phase transitions. For even higher μ we

Lattice simulations of QCD-like theories at finite baryon density

International Nuclear Information System (INIS)

Scior, Philipp Friedrich

2016-01-01

The exploration of the phase diagram of quantum chromodynamics (QCD) is of great importance to describe e.g. the properties of neutron stars or heavy-ion collisions. Due to the sign problem of lattice QCD at finite chemical potential we need effective theories to study QCD at finite density. Here, we use a three-dimensional Polyakov-loop theory to study the phase diagrams of QCD-like theories. In particular, we investigate the heavy quark limit of the QCD-like theories where the effective theory can be derived from the full theory by a combined strong coupling and hopping expansion. This expansion can be systematically improved order by order. Since there is no sign problem for the QCD-like theories we consider, we can compare our results to data from lattice calculations of the full theories to make qualitative and quantitative statements of the effective theory's validity. We start by deriving the effective theory up to next-to-next-to leading-order, in particular for two-color and G_2-QCD where replace the three colors in QCD with only two colors or respectively replace the gauge group SU(3) of QCD with G_2. We will then apply the effective theory at finite temperature mainly to test the theory and the implementation but also to make some predictions for the deconfinement phase transition in G_2 Yang-Mills theory. Finally, we turn our attention to the cold and dense regime of the phase diagram where we observe a sharp increase of the baryon density with the quark chemical potential μ, when μ reaches half the diquark mass. At vanishing temperature this is expected to happen in a quantum phase transition with Bose-Einstein-condensation of diquarks. In contrast to the liquid-gas transition in QCD, the phase transition to the Bose-Einstein condensate is continuous. We find evidence that the effective theories for heavy quarks are able to describe the qualitative difference between first and second order phase transitions. For even higher μ we find the rise of the

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

Calculation of NMR chemical shifts. 7. Gauge-invariant INDO method

Science.gov (United States)

Fukui, H.; Miura, K.; Hirai, A.

A gauge-invariant INDO method based on the coupled Hartree-Fuck perturbation theory is presented and applied to the calculation of 1H and 13C chemical shifts of hydrocarbons including ring compounds. Invariance of the diamagnetic and paramagnetic shieldings with respect to displacement of the coordinate origin is discussed. Comparison between calculated and experimental results exhibits fairly good agreement, provided that the INDO parameters of Ellis et al. (J. Am. Chem. Soc.94, 4069 (1972)) are used with the inclusion of all multicenter one-electron integrals.

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…

Theory of chemical equilibrium in a lattice

International Nuclear Information System (INIS)

Dietrich, K.; Dufour, M.; Balazs, N.L.

1989-01-01

The chemical equilibrium is studied for the reaction A+B↔C, assuming that, initially, the particles B form a lattice and the particles A are statistically distributed on interstices. A mass action law is derived which defines the numbers n A , n B , n C of particles A, B, C in the chemical equilibrium assuming the initial distribution to be known. It predicts a considerably larger number n C of fused particles C compared to the mass action law for the gaseous phase. The result holds for an ordinary as well as for a nuclear lattice. Its possible relevance for the production of proton-rich isotopes in the universe is discussed. (orig.)

Acoustic wave propagation in fluids with coupled chemical reactions

International Nuclear Information System (INIS)

Margulies, T.S.; Schwarz, W.H.

1984-08-01

This investigation presents a hydroacoustic theory which accounts for sound absorption and dispersion in a multicomponent mixture of reacting fluids (assuming a set of first-order acoustic equations without diffusion) such that several coupled reactions can occur simultaneously. General results are obtained in the form of a biquadratic characteristic equation (called the Kirchhoff-Langevin equation) for the complex propagation variable chi = - (α + iω/c) in which α is the attenuation coefficient, c is the phase speed of the progressive wave and ω is the angular frequency. Computer simulations of sound absorption spectra have been made for three different chemical systems, each comprised of two-step chemical reactions using physico-chemical data available in the literature. The chemical systems studied include: (1) water-dioxane, (2) aqueous solutions of glycine and (3) cobalt polyphosphate mixtures. Explicit comparisons are made between the exact biquadratic characteristic solution and the approximate equation (sometimes referred to as a Debye equation) previously applied to interpret the experimental data for the chemical reaction contribution to the absorption versus frequency. The relative chemical reaction and classical viscothermal contributions to the sound absorption are also presented. Several discrepancies that can arise when estimating thermodynamic data (chemical reaction heats or volume changes) for multistep chemical reaction systems when making dilute solution or constant density assumptions are discussed

Decomposition theory of chemical reactions

International Nuclear Information System (INIS)

Rabitz, S.; Rabitz, H.

1977-01-01

The coupled channel formulation is utilized to variationally derive approximate closed-form expressions for reactive transition matrices. In conjunction with this effort it is shown that the effect of differing choices of possible channel coupling arrays becomes important when incomplete channel basis sets are used. Generalized techniques are employed to derive the necessary variational principles. The inherent coupling of the Green's functions in the resulting expression for the transition matrix makes inclusion of continuum states in the basis sets less crucial. The practical viability of this formulation as a computational scheme for chemical systems is discussed

Theory and Experimental and Chemical Instabilities

Science.gov (United States)

1989-01-31

Thresholds, Hysteresis, and Neuromodulation of Signal-to-Noise; and Statistical-Mechanical Theory of Many-body Effects in Reaction Rates. T Ic 2 UL3...submitted to the Journal of Physical Chemistry. 6. Noise in Neural Networks: Thresholds, Hysteresis, and Neuromodulation of Signal-to-Noise. We study a...neural-network model including Gaussian noise, higher-order neuronal interactions, and neuromodulation . For a first-order network, there is a

The influence of hard-baking temperature applied for SU8 sensor layer on the sensitivity of capacitive chemical sensor

Science.gov (United States)

Klanjšek Gunde, Marta; Hauptman, Nina; Maček, Marijan; Kunaver, Matjaž

2009-06-01

SU8, the near-UV photosensitive epoxy-based polymer was used as a sensor layer in the capacitive chemical sensor, ready for integration with a generic double-metal CMOS technology. It was observed that the response of the sensor slowly increases with the temperature applied in hard-baking process as long as it remains below 300°C. At this temperature the response of the sensor abruptly increases and becomes almost threefold. It was shown that fully crosslinked structure of the sensor layer becomes opened and disordered when the sensor is hard-baked at temperatures between 300°C and 320°C, that is, still well below the degradation temperature of the polymer. These changes in chemical structure were analyzed by Fourier-transform infrared spectroscopy. The temperature-dependent changes of the sensor layer structure enable one to prepare a combination of capacitive chemical sensors with good discrimination between some volatile organic compounds.

Effects of xenon insertion into hydrogen bromide. Comparison of the electronic structure of the HBr···CO2 and HXeBr···CO2 complexes using quantum chemical topology methods: electron localization function, atoms in molecules and symmetry adapted perturbation theory.

Science.gov (United States)

Makarewicz, Emilia; Gordon, Agnieszka J; Mierzwicki, Krzysztof; Latajka, Zdzislaw; Berski, Slawomir

2014-06-05

Quantum chemistry methods have been applied to study the influence of the Xe atom inserted into the hydrogen-bromine bond (HBr → HXeBr), particularly on the nature of atomic interactions in the HBr···CO2 and HXeBr···CO2 complexes. Detailed analysis of the nature of chemical bonds has been carried out using topological analysis of the electron localization function, while topological analysis of electron density was used to gain insight into the nature of weak nonbonding interactions. Symmetry-adapted perturbation theory within the orbital approach was applied for greater understanding of the physical contributions to the total interaction energy.

Chemical kinetics of gas reactions

CERN Document Server

Kondrat'Ev, V N

2013-01-01

Chemical Kinetics of Gas Reactions explores the advances in gas kinetics and thermal, photochemical, electrical discharge, and radiation chemical reactions. This book is composed of 10 chapters, and begins with the presentation of general kinetic rules for simple and complex chemical reactions. The next chapters deal with the experimental methods for evaluating chemical reaction mechanisms and some theories of elementary chemical processes. These topics are followed by discussions on certain class of chemical reactions, including unimolecular, bimolecular, and termolecular reactions. The rema

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)

Applying Bureaucratic Caring Theory and the Chronic Care Model to Improve Staff and Patient Self-Efficacy.

Science.gov (United States)

Potter, Marcia A; Wilson, Candy

Patient activation and engagement can be powerful enablers for health outcomes that are just as important as staff engagement and satisfaction. The authors applied the Bureaucratic Caring Theory and the Chronic Care Model to a process improvement project designed to link activation, engagement, satisfaction, and health outcomes. Twenty-two adults with diabetes and 7 staff members caring for them participated in a 12-week process improvement project that incorporated a time-based element of longitudinal care with skill-based competencies to provide collaborative, team-based care to patients with type 2 diabetes. Patients completed satisfaction surveys at the end of their clinical encounters. Staff members completed satisfaction surveys pre- and postimplementation. The authors analyzed hemoglobin A1C levels pre- and postimplementation. As engagement and activation increased for both staff and patients, hemoglobin A1C levels decreased. The clinical implication is that the use of Bureaucratic Caring Theory may foster caring while broad application of the Chronic Care Model may improve self-efficacy, create healthier populations, and reduce health care costs.

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

Energy Technology Data Exchange (ETDEWEB)

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

2013-10-01

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

Probability theory

CERN Document Server

Dorogovtsev, A Ya; Skorokhod, A V; Silvestrov, D S; Skorokhod, A V

1997-01-01

This book of problems is intended for students in pure and applied mathematics. There are problems in traditional areas of probability theory and problems in the theory of stochastic processes, which has wide applications in the theory of automatic control, queuing and reliability theories, and in many other modern science and engineering fields. Answers to most of the problems are given, and the book provides hints and solutions for more complicated problems.

Answer first: Applying the heuristic-analytic theory of reasoning to examine student intuitive thinking in the context of physics

Directory of Open Access Journals (Sweden)

Mila Kryjevskaia

2014-07-01

Full Text Available 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.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences. Heidar Raissi. Articles written in Journal of Chemical Sciences. Volume 124 Issue 3 May 2012 pp 731-739. Theoretical study on β-aminoacroleine; Density functional theory, atoms in molecules theory and natural bond orbitals studies · Heidar Raissi Mehdi Yoosefian Effat ...

Building International Business Theory: A Grounded Theory Approach

OpenAIRE

Gligor, David; Esmark, Carol; Golgeci, Ismail

2016-01-01

The field of international business (IB) is in need of more theory development (Morck & Yeung, 2007). As such, the main focus of our manuscript was to provide guidance on how to build IB specific theory using grounded theory (GT). Moreover, we contribute to future theory development by identifying areas within IB where GT can be applied and the type of research issues that can be addressed using this methodology. Finally, we make a noteworthy contribution by discussing some of GT’s caveats an...

New theories for smectic and nematic liquid-crystal polymers: Backbone LCPs [liquid crystalline polymers] and their mixtures and side-chain LCPs

International Nuclear Information System (INIS)

Dowell, F.

1987-01-01

A summary of predictions and explanations from statistical-physics theories for both backbone and side-chain liquid crystalline polymers (LCPs) and for mixtures with backbone LCPs are presented. Trends in the thermodynamic and molecular ordering properties have been calculated as a function of pressure, density, temperature, and molecule chemical structures (including degree of polymerization and the following properties of the chemical structures of the repeat units: lengths and shapes, intra-chain rotation energies, dipole moments, site-site polarizabilities and Lennard-Jones potentials, etc.) in nematic and multiple smectic-A LC phases and in the isotropic liquid phase. The theoretical results are found to be in good agreement with existing experimental data. These theories can also be applied to combined LCPs. Since these theories have no ad hoc or arbitrarily adjustable parameters, these theories can be used to design new LCPs and new solvents as well as to predict and explain properties. 27 refs., 4 tabs

Finite-size, chemical-potential and magnetic effects on the phase transition in a four-fermion interacting model

Energy Technology Data Exchange (ETDEWEB)

Correa, E.B.S. [Universidade Federal do Sul e Sudeste do Para, Instituto de Ciencias Exatas, Maraba (Brazil); Centro Brasileiro de Pesquisas Fisicas-CBPF/MCTI, Rio de Janeiro (Brazil); Linhares, C.A. [Universidade do Estado do Rio de Janeiro, Instituto de Fisica, Rio de Janeiro (Brazil); Malbouisson, A.P.C. [Centro Brasileiro de Pesquisas Fisicas-CBPF/MCTI, Rio de Janeiro (Brazil); Malbouisson, J.M.C. [Universidade Federal da Bahia, Instituto de Fisica, Salvador (Brazil); Santana, A.E. [Universidade de Brasilia, Instituto de Fisica, Brasilia, DF (Brazil)

2017-04-15

We study effects coming from finite size, chemical potential and from a magnetic background on a massive version of a four-fermion interacting model. This is performed in four dimensions as an application of recent developments for dealing with field theories defined on toroidal spaces. We study effects of the magnetic field and chemical potential on the size-dependent phase structure of the model, in particular, how the applied magnetic field affects the size-dependent critical temperature. A connection with some aspects of the hadronic phase transition is established. (orig.)

Radiation chemistry in Taiwan, fundamental and applied

International Nuclear Information System (INIS)

Wang, U.P.

1980-01-01

Both fundamental and applied research works on radiation chemistry in Taiwan have been described from the view point of economic development of new radiation chemical industry by applying unique chemical reactions on radiation processing. Seven items on the basic and applied research works and the status of recent industrial development of radiation chemistry have been consequently selected to be delineated as the major contents along this line in this paper. (author)

Chemistry in Teaching The Moral of the Phlogiston Theory

Directory of Open Access Journals (Sweden)

N. Raos

2015-05-01

Full Text Available The phlogiston theory, proposed in 1697 by German physician Georg Ernst Stahl (1659 – 1734, was the first scientific theory of combustion. However, it was abandoned by the end of the 18th century after the “Lavoisier revolution”, primarily because it was unable to explain the mass change during chemical reactions. In spite of this, there are modern revitalizations of the theory, claiming that phlogiston could be identified with the electron or even with Gibbs energy. Discussion about such interpretations would be stimulative for the better understanding of the differences between chemical reactions and chemical processes, oxidation and oxygenation, and especially for better understanding the nature of scientific theories. In my view, it is necessary to regard theories in their historical context; the resemblance of an old theory to a new one cannot be the criterion of its validity, much more important is the influence of the former theory on the development of science, especially in the establishment of new concepts.

General time-dependent formulation of quantum scattering theory

International Nuclear Information System (INIS)

Althorpe, Stuart C.

2004-01-01

We derive and explain the key ideas behind a time-dependent formulation of quantum scattering theory, applicable generally to systems with a finite-range scattering potential. The scattering is initiated and probed by plane wave packets, which are localized just outside the range of the potential. The asymptotic limits of conventional scattering theory (initiation in the remote past; detection in the remote future) are not taken. Instead, the differential cross section (DCS) is obtained by projecting the scattered wave packet onto the probe plane wave packets. The projection also yields a time-dependent version of the DCS. Cuts through the wave packet, just as it exits the scattering potential, yield time-dependent and time-independent angular distributions that give a close-up picture of the scattering which complements the DCS. We have previously applied the theory to interpret experimental cross sections of chemical reactions [e.g., S. C. Althorpe, F. Fernandez-Alonso, B. D. Bean, J. D. Ayers, A. E. Pomerantz, R. N. Zare, and E. Wrede, Nature (London) 416, 67 (2002)]. This paper gives the derivation of the theory, and explains its relation to conventional scattering theory. For clarity, the derivation is restricted to spherical-particle scattering, though it may readily be extended to general multichannel systems. We illustrate the theory using a simple application to hard-sphere scattering

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

International Nuclear Information System (INIS)

Moreo, Adriana.

1985-01-01

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

Definition and GIS-based characterization of an integral risk index applied to a chemical/petrochemical area.

Science.gov (United States)

Nadal, Martí; Kumar, Vikas; Schuhmacher, Marta; Domingo, José L

2006-08-01

A risk map of the chemical/petrochemical industrial area of Tarragona (Catalonia, Spain) was designed following a two-stage procedure. The first step was the creation of a ranking system (Hazard Index) for a number of different inorganic and organic pollutants: heavy metals, polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs), polychlorinated biphenyls (PCBs) and polychlorinated aromatic hydrocarbons (PAHs) by applying self-organizing maps (SOM) to persistence, bioaccumulation and toxicity properties of the chemicals. PCBs seemed to be the most hazardous compounds, while the light PAHs showed the minimum values. Subsequently, an Integral Risk Index was developed taking into account the Hazard Index and the concentrations of all pollutants in soil samples collected in the assessed area of Tarragona. Finally, a risk map was elaborated by representing the spatial distribution of the Integral Risk Index with a geographic information system (GIS). The results of the present study seem to indicate that the development of an integral risk map might be useful to help in making-decision processes concerning environmental pollutants.

Empiricism or self-consistent theory in chemical kinetics?

International Nuclear Information System (INIS)

Gutman, E.M.

2007-01-01

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

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

Science.gov (United States)

Trafimow, David; Rice, Stephen

2008-01-01

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

Construct Definition Methodology and Generalizability Theory Applied to Career Education Measurement.

Science.gov (United States)

Stenner, A. Jackson; Rohlf, Richard J.

The merits of generalizability theory in the formulation of construct definitions and in the determination of reliability estimates are discussed. The broadened conceptualization of reliability brought about by Cronbach's generalizability theory is reviewed. Career Maturity Inventory data from a sample of 60 ninth grade students is used to…

The lack of foundation in the mechanism on which are based the physico-chemical theories for the origin of the genetic code is counterposed to the credible and natural mechanism suggested by the coevolution theory.

Science.gov (United States)

Di Giulio, Massimo

2016-06-21

I analyze the mechanism on which are based the majority of theories that put to the center of the origin of the genetic code the physico-chemical properties of amino acids. As this mechanism is based on excessive mutational steps, I conclude that it could not have been operative or if operative it would not have allowed a full realization of predictions of these theories, because this mechanism contained, evidently, a high indeterminacy. I make that disapproving the four-column theory of the origin of the genetic code (Higgs, 2009) and reply to the criticism that was directed towards the coevolution theory of the origin of the genetic code. In this context, I suggest a new hypothesis that clarifies the mechanism by which the domains of codons of the precursor amino acids would have evolved, as predicted by the coevolution theory. This mechanism would have used particular elongation factors that would have constrained the evolution of all amino acids belonging to a given biosynthetic family to the progenitor pre-tRNA, that for first recognized, the first codons that evolved in a certain codon domain of a determined precursor amino acid. This happened because the elongation factors recognized two characteristics of the progenitor pre-tRNAs of precursor amino acids, which prevented the elongation factors from recognizing the pre-tRNAs belonging to biosynthetic families of different precursor amino acids. Finally, I analyze by means of Fisher's exact test, the distribution, within the genetic code, of the biosynthetic classes of amino acids and the ones of polarity values of amino acids. This analysis would seem to support the biosynthetic classes of amino acids over the ones of polarity values, as the main factor that led to the structuring of the genetic code, with the physico-chemical properties of amino acids playing only a subsidiary role in this evolution. As a whole, the full analysis brings to the conclusion that the coevolution theory of the origin of the

Coasting beam theory applied to bunches

International Nuclear Information System (INIS)

Hereward, H.

1975-01-01

It is plausible to apply coasting beam criteria to bunches if one has short wavelength disturbances of the bunch and short memory wake fields, where short means short compared with a bunch length, for then one can argue that a piece of the bunch near the middle does not even know that the bunch has ends. Some other conditions probably required to validate this approach are discussed. The local Keil-Schnell criterion is derived from the local dispersion integral

Answer first: Applying the heuristic-analytic theory of reasoning to examine student intuitive thinking in the context of physics

OpenAIRE

Mila Kryjevskaia; MacKenzie R. Stetzer; Nathaniel Grosz

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 instruction specifically designed to address student conceptual and reasoning difficulties identified by rigorous research, many undergraduate physics s...

Sintering with a chemical reaction as applied to uranium monocarbide

International Nuclear Information System (INIS)

Accary, A.; Caillat, R.

1960-01-01

The present paper provides a survey of different investigations whose aim was the preparation and fabrication of uranium monocarbide for nuclear use. If a chemical reaction takes place in the sample during the sintering operation, it may be expected that the atom rearrangements involved in this reaction should favour the sintering process and thereby lower the temperature needed to yield a body of a given density. With this hypothesis in mind, the following methods have been studied: - Sintering of U-C mixtures; - Sintering of UO 2 -C mixtures; - Hot pressing of U-C mixtures; - Extrusion of U-C mixtures. To generalize our result, it could be said that a chemical reaction does not lead to high densification, if one depends on a simple contact between discrete particles. On the contrary, a chemical reaction can help sintering if, as our hot pressing experiments shows, the densification can be achieved prior to the reaction. (author) [fr

Modern applied U-statistics

CERN Document Server

Kowalski, Jeanne

2008-01-01

A timely and applied approach to the newly discovered methods and applications of U-statisticsBuilt on years of collaborative research and academic experience, Modern Applied U-Statistics successfully presents a thorough introduction to the theory of U-statistics using in-depth examples and applications that address contemporary areas of study including biomedical and psychosocial research. Utilizing a "learn by example" approach, this book provides an accessible, yet in-depth, treatment of U-statistics, as well as addresses key concepts in asymptotic theory by integrating translational and cross-disciplinary research.The authors begin with an introduction of the essential and theoretical foundations of U-statistics such as the notion of convergence in probability and distribution, basic convergence results, stochastic Os, inference theory, generalized estimating equations, as well as the definition and asymptotic properties of U-statistics. With an emphasis on nonparametric applications when and where applic...

Studying Human Resource Information Systems Implementation using Adaptive Structuration Theory: The Case of an HRIS Implementation at Dow Chemical Company

NARCIS (Netherlands)

Ruel, Hubertus Johannes Maria; Chiemeke, Charles C.; Bondarouk, Tatiana; Ruel, Hubertus Johannes Maria; Guiderdoni-Jourdain, Karine; Oiry, Ewan

2009-01-01

Research on Human Resource Information Systems (HRIS) implementation lacks theoretical depth and richness. For that reason this paper applies a theory to HRIS implementation developed by Gerardine DeSanctis and Marshal Scott Poole originally for studying information systems implementation, namely

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

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.

Toward a Multiple Perspective in Family Theory and Practice: The Case of Social Exchange Theory, Symbolic Interactionism, and Conflict Theory.

Science.gov (United States)

Rank, Mark R.; LeCroy, Craig W.

1983-01-01

Examines the complementarity of three often-used theories in family research: social exchange theory, symbolic interactionism, and conflict theory. Provides a case example in which a multiple perspective is applied to a problem of marital discord. Discusses implications for the clinician. (Author/WAS)

Non local theory of excitations applied to the Hubbard model

International Nuclear Information System (INIS)

Kakehashi, Y; Nakamura, T; Fulde, P

2010-01-01

We propose a nonlocal theory of single-particle excitations. It is based on an off-diagonal effective medium and the projection operator method for treating the retarded Green function. The theory determines the nonlocal effective medium matrix elements by requiring that they are consistent with those of the self-energy of the Green function. This arrows for a description of long-range intersite correlations with high resolution in momentum space. Numerical study for the half-filled Hubbard model on the simple cubic lattice demonstrates that the theory is applicable to the strong correlation regime as well as the intermediate regime of Coulomb interaction strength. Furthermore the results show that nonlocal excitations cause sub-bands in the strong Coulomb interaction regime due to strong antiferromagnetic correlations, decrease the quasi-particle peak on the Fermi level with increasing Coulomb interaction, and shift the critical Coulomb interaction U C2 for the divergence of effective mass towards higher energies at least by a factor of two as compared with that in the single-site approximation.

Risk communication: Framing versus interdependence theory

International Nuclear Information System (INIS)

Lawless, W.F.; Burns, Chad W.

1992-01-01

Prospect theory has gained wide acceptance since its introduction by Kahneman and Tversky, especially where it has been applied extensively by DOE and others. But as conceived, it is a static process theory that may not apply to dynamic environments or dynamic processes; indeed, the recent extension to group situations by one of its authors modified the original conclusions. Although most social science research is static in nature, if prospect theory is to apply to human behavior, as the authors do with their sweeping generalizations about human irrationality, because behavior is dynamic and not static, then the challenge is to study prospect theory in a dynamic environment. This study will briefly review prospect and interdependence theories, representative evidence that distinguishes between the two theories, and the implications for DOE nuclear waste management. (author)

Progress Report for the Chemical and Energy Research Section of the Chemical Technology Division: July-December 1998

Energy Technology Data Exchange (ETDEWEB)

Jubin, R.T.

1999-06-01

This report summarizes the major activities conducted in the Chemical and Energy Research Section of the Chemical Technology Division at Oak Ridge National Laboratory (ORNL) during the period July-December 1998. The section conducts basic and applied research and development in chemical engineering, applied chemistry, and bioprocessing, with an emphasis on energy-driven technologies and advanced chemical separations for nuclear and waste applications.

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…

Influence of density and chemical composition of soils in the neutrons probes answer

International Nuclear Information System (INIS)

Crispino, Marcos Luiz; Antonino, Antonio Celso Dantas; Dall'Olio, Attilio; Oliveira Lira, Carlos Alberto Brayner de; Carneiro, Clemente J. Gusmao

1996-08-01

The determination of soil humidity with neutron probes is based in the measure of the thermal neutron flux intensity and its behavior with the soil depend: soil's chemical composition; soils physical parameters; neutrons' energetic spectrum and neutron-source detector geometry.The objective of this paper is to apply the multigroup function theory to calculate a neutron probe calibration curve utilizing representatives parameters and coefficients of soils horizons in a experimental station in Zona da Mata, Pernambuco, Brazil

[Shedding light on chaos theory].

Science.gov (United States)

Chou, Shieu-Ming

2004-06-01

Gleick (1987) said that only three twentieth century scientific theories would be important enough to continue be of use in the twenty-first century: The Theory of Relativity, Quantum Theory, and Chaos Theory. Chaos Theory has become a craze which is being used to forge a new scientific system. It has also been extensively applied in a variety of professions. The purpose of this article is to introduce chaos theory and its nursing applications. Chaos is a sign of regular order. This is to say that chaos theory emphasizes the intrinsic potential for regular order within disordered phenomena. It is to be hoped that this article will inspire more nursing scientists to apply this concept to clinical, research, or administrative fields in our profession.

Theory of infrared microspectroscopy for intact fibers.

Science.gov (United States)

Davis, Brynmor J; Carney, P Scott; Bhargava, Rohit

2011-01-15

Infrared microspectroscopy is widely used for the chemical analysis of small samples. In particular, spectral properties of small cylindrical samples are important in forensic analysis, understanding relationships between microstructure and mechanical properties in fibers or fiber composites, and development of cosmetics and drugs for hair. The diameters of the constituent cylinders are typically of the order of the central wavelength of light used to probe the sample. Hence, structure and material spectral response are coupled and recorded spectra are usually distorted to the extent of becoming useless for molecular identification. In this paper, we apply rigorous optical theory to predict the spectral distortions observed in IR microspectroscopic data of fibers. The theory is used, first, to compute the changes that are observed for cylinders of various dimensions under different instrument configurations when compared to the bulk spectrum from the same material. We provide a method to recover intrinsic material spectral response from fibers by correcting for distortion introduced by the cylindrical structure. The theory reported here should enable the routine use of IR microspectroscopy and imaging for the molecular analysis of cylindrical domains in complex materials.

Enhanced Thomson scattering theory applied to eight experiments

International Nuclear Information System (INIS)

Simon, A.; Short, R.W.; Seka, W.; Goldman, L.M.

1985-01-01

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

General Theory of Absorption in Porous Materials: Restricted Multilayer Theory.

Science.gov (United States)

Aduenko, Alexander A; Murray, Andy; Mendoza-Cortes, Jose L

2018-04-18

In this article, we present an approach for the generalization of adsorption of light gases in porous materials. This new theory goes beyond Langmuir and Brunauer-Emmett-Teller theories, which are the standard approaches that have a limited application to crystalline porous materials by their unphysical assumptions on the amount of possible adsorption layers. The derivation of a more general equation for any crystalline porous framework is presented, restricted multilayer theory. Our approach allows the determination of gas uptake considering only geometrical constraints of the porous framework and the interaction energy of the guest molecule with the framework. On the basis of this theory, we calculated optimal values for the adsorption enthalpy at different temperatures and pressures. We also present the use of this theory to determine the optimal linker length for a topologically equivalent framework series. We validate this theoretical approach by applying it to metal-organic frameworks (MOFs) and show that it reproduces the experimental results for seven different reported materials. We obtained the universal equation for the optimal linker length, given the topology of a porous framework. This work applied the general equation to MOFs and H 2 to create energy-storage materials; however, this theory can be applied to other crystalline porous materials and light gases, which opens the possibility of designing the next generations of energy-storage materials by first considering only the geometrical constraints of the porous materials.

Applying Modern Stage Theory to Mauritania: A Prescription to Encourage Entrepreneurship

Science.gov (United States)

2014-12-01

STAGE THEORY TO MAURITANIA: A PRESCRIPTION TO ENCOURAGE ENTREPRENEURSHIP by Jennifer M. Warren December 2014 Thesis Advisor: Robert E...PRESCRIPTION TO ENCOURAGE ENTREPRENEURSHIP 5. FUNDING NUMBERS 6. AUTHOR(S) Jennifer M. Warren 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) Naval...a chapter in which Dr. Looney relates modern stage theory to emerging economies. With an understanding that entrepreneurship is key for sustained

Nodal aberration theory applied to freeform surfaces

Science.gov (United States)

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

2014-12-01

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

Mirror theory applied to toroidal systems

International Nuclear Information System (INIS)

Cohen, R.H.

1987-01-01

Central features of a mirror plasma are strong departures from Maxwellian distribution functions, ambipolar potentials and densities which vary along a field line, and losses, and the mirror field itself. To examine these features, mirror theorists have developed analytical and numerical techniques to solve the Fokker-Planck equation, evaluate the potentials consistent with the resulting distribution functions, and assess the microstability of these distributions. Various combinations of mirror-plasma fetures are present and important in toroidal plasmas as well, particularly in the edge region and in plasmas with strong r.f. heating. In this paper we survey problems in toroidal plasmas where mirror theory and computational techniques are applicable, and discuss in more detail three specific examples: calculation of the toroidal generalization of the Spitzer-Haerm distribution function (from which trapped-particle effects on current drive can be calculated), evaluation of the nonuniform potential and density set up by pulsed electron-cyclotron heating, and calculation of steady-state distribution functions in the presence of strong r.f. heating and collisions. 37 refs., 3 figs

Mirror theory applied to toroidal systems

International Nuclear Information System (INIS)

Cohen, R.H.

1987-01-01

Central features of a mirror plasma are strong departures from Maxwellian distribution functions, ambipolar potentials and densities which vary along a field line, end losses, and the mirror field itself. To examine these features, mirror theorists have developed analytical and numerical techniques to solve the Fokker-Planck equation, evaluate the potentials consistent with the resulting distribution functions, and assess the microstability of these distributions. Various combinations of mirror-plasma features are present and important in toroidal plasmas as well, particularly in the edge region and in plasmas with strong rf heating. In this paper we survey problems in toroidal plasmas where mirror theory and computational techniques are applicable, and discuss in more detail three specific examples: calculation of the toroidal generalization of the Spitzer-Haerm distribution function (from which trapped-particle effects on current drive can be calculated), evaluation of the nonuniform potential and density set up by pulsed electron-cyclotron heating, and calculation of steady-state distribution functions in the presence of strong rf heating and collisions. 37 refs

Kinetic theory of situated agents applied to pedestrian flow in a corridor

Science.gov (United States)

Rangel-Huerta, A.; Muñoz-Meléndez, A.

2010-03-01

A situated agent-based model for simulation of pedestrian flow in a corridor is presented. In this model, pedestrians choose their paths freely and make decisions based on local criteria for solving collision conflicts. The crowd consists of multiple walking agents equipped with a function of perception as well as a competitive rule-based strategy that enables pedestrians to reach free access areas. Pedestrians in our model are autonomous entities capable of perceiving and making decisions. They apply socially accepted conventions, such as avoidance rules, as well as individual preferences such as the use of specific exit points, or the execution of eventual comfort turns resulting in spontaneous changes of walking speed. Periodic boundary conditions were considered in order to determine the density-average walking speed, and the density-average activity with respect to specific parameters: comfort angle turn and frequency of angle turn of walking agents. The main contribution of this work is an agent-based model where each pedestrian is represented as an autonomous agent. At the same time the pedestrian crowd dynamics is framed by the kinetic theory of biological systems.

Unresolved issues in theories of autoimmune disease using myocarditis as a framework.

Science.gov (United States)

Root-Bernstein, Robert; Fairweather, DeLisa

2015-06-21

Many theories of autoimmune disease have been proposed since the discovery that the immune system can attack the body. These theories include the hidden or cryptic antigen theory, modified antigen theory, T cell bypass, T cell-B cell mismatch, epitope spread or drift, the bystander effect, molecular mimicry, anti-idiotype theory, antigenic complementarity, and dual-affinity T cell receptors. We critically review these theories and relevant mathematical models as they apply to autoimmune myocarditis. All theories share the common assumption that autoimmune diseases are triggered by environmental factors such as infections or chemical exposure. Most, but not all, theories and mathematical models are unifactorial assuming single-agent causation of disease. Experimental and clinical evidence and mathematical models exist to support some aspects of most theories, but evidence/models that support one theory almost invariably supports other theories as well. More importantly, every theory (and every model) lacks the ability to account for some key autoimmune disease phenomena such as the fundamental roles of innate immunity, sex differences in disease susceptibility, the necessity for adjuvants in experimental animal models, and the often paradoxical effect of exposure timing and dose on disease induction. We argue that a more comprehensive and integrated theory of autoimmunity associated with new mathematical models is needed and suggest specific experimental and clinical tests for each major theory that might help to clarify how they relate to clinical disease and reveal how theories are related. Copyright © 2014 Elsevier Ltd. All rights reserved.

Unresolved issues in theories of autoimmune disease using myocarditis as a framework

Science.gov (United States)

Root-Bernstein, Robert; Fairweather, DeLisa

2014-01-01

Many theories of autoimmune disease have been proposed since the discovery that the immune system can attack the body. These theories include the hidden or cryptic antigen theory, modified antigen theory, T cell bypass, T cell-B cell mismatch, epitope spread or drift, the bystander effect, molecular mimicry, anti-idiotype theory, antigenic complementarity, and dual-affinity T cell receptors. We critically review these theories and relevant mathematical models as they apply to autoimmune myocarditis. All theories share the common assumption that autoimmune diseases are triggered by environmental factors such as infections or chemical exposure. Most, but not all, theories and mathematical models are unifactorial assuming single-agent causation of disease. Experimental and clinical evidence and mathematical models exist to support some aspects of most theories, but evidence/models that support one theory almost invariably supports other theories as well. More importantly, every theory (and every model) lacks the ability to account for some key autoimmune disease phenomena such as the fundamental roles of innate immunity, sex differences in disease susceptibility, the necessity for adjuvants in experimental animal models, and the often paradoxical effect of exposure timing and dose on disease induction. We argue that a more comprehensive and integrated theory of autoimmunity associated with new mathematical models is needed and suggest specific experimental and clinical tests for each major theory that might help to clarify how they relate to clinical disease and reveal how theories are related. PMID:25484004

Chemical Product Design: A new challenge of applied thermodynamics

DEFF Research Database (Denmark)

Abildskov, Jens; Kontogeorgis, Georgios

2004-01-01

, and then to outline some specific examples from our research activities in the area of thermodynamics for chemical products. The examples cover rather diverse areas such as interrelation between thermodynamic and engineering properties in detergents (surfactants), paint thermodynamics and the development of models...

The theory-based policy evaluation method applied to the ex-post evaluation of climate change policies in the built environment in the Netherlands

International Nuclear Information System (INIS)

Harmelink, Mirjam; Joosen, Suzanne; Blok, Kornelis

2005-01-01

The challenge within ex-post policy evaluation research is to unravel the whole policy process and evaluate the effect and effectiveness of the different steps. Through this unravelling of the policy implementation process, insight is gained on where something went wrong in the process of policy design and implementation and where the keys are for improving the effectiveness and efficiency. This article presents the results of an ex-post policy evaluation of the effect and effectiveness of the Energy Premium Regulation scheme and the Long Term Voluntary agreements to reduce CO 2 emissions in the built environment in the Netherlands applying the theory-based policy evaluation method. The article starts with a description of the theory-based policy evaluation method. The method begins with the formulation of a program theory, which describes the 'ideal' operation of a policy instrument, from the viewpoint of the policy makers. Thereupon the theory is checked and adapted through interviews with policy makers and executors, and the cause and effect chain is finally translated to (quantitative) indicators. The article shows that the theory-based evaluation method has benefits over other ex-post evaluation methods that include: The whole policy implementation process is evaluated and the focus is not just on the 'end-result' (i.e. efficiency improvement and CO 2 emission reduction). Through the development of indicators for each step in the implementation process, 'successes and failures' are quantified to the greatest possible extent. By applying this approach we not only learn whether policies are successful or not, but also why they succeeded or failed and how they can be improved

Molecular cluster theory of chemical bonding in actinide oxide

International Nuclear Information System (INIS)

Ellis, D.E.; Gubanov, V.A.; Rosen, A.

1978-01-01

The electronic structure of actinide monoxides AcO and dioxides AcO 2 , where Ac = Th, U, Np, Pu, Am, Cm and Bk has been studied by molecular cluster methods based on the first-principles one-electron local density theory. Molecular orbitals for nearest neighbor clusters AcO 10- 6 and AcO 12- 8 representative of monoxide and dioxide lattices were obtained using non-relativistic spin-restricted and spin-polarized Hartree-Fock-Slater models for the entire series. Fully relativistic Dirac-Slater calculations were performed for ThO, UO and NpO in order to explore magnitude of spin-orbit splittings and level shifts in valence structure. Self-consistent iterations were carried out for NpO, in which the NpO 6 cluster was embedded in the molecular field of the solid. Finally, a ''moment polarized'' model which combines both spin-polarization and relativistic effects in a consistent fashion was applied to the NpO system. Covalent mixing of oxygen 2p and Ac 5f orbitals was found to increase rapidly across the actinide series; metal s,p,d covalency was found to be nearly constant. Mulliken atomic population analysis of cluster eigenvectors shows that free-ion crystal field models are unreliable, except for the light actinides. X-ray photoelectron line shapes have been calculated and are found to compare rather well with experimental data on the dioxides

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. © The Author(s) 2016.

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.

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.

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.

Investment risk management by applying contemporary modern portfolio theory

Directory of Open Access Journals (Sweden)

Jakšić Milena

2015-01-01

Full Text Available Investment risk is the principal threat to the assets side of the balance sheets of financial institutions. It is evident that investors who concentrate their wealth on one type of securities can rarely be found. Instead, they tend to invest diversified portfolio of securities. This reduces the degree of risk of the expected return, which depends both on the absolute risk of each investment in the portfolio, and the relationship that exists between individual investments within the portfolio. The paper analyzes the investment risk management by using modern portfolio theory in both national and global financial f lows. At the same time, the paper considers the risk management models that ensures efficient portfolio diversification, aiming at investment risk reduction. It is pointed out that the investment risk management in modern financial f lows is a complex process, and that the development of financial theory goes towards improving, soft risk management method.

Applying Graph Theory to Problems in Air Traffic Management

Science.gov (United States)

Farrahi, Amir H.; Goldberg, Alan T.; Bagasol, Leonard N.; Jung, Jaewoo

2017-01-01

Graph theory is used to investigate three different problems arising in air traffic management. First, using a polynomial reduction from a graph partitioning problem, it isshown that both the airspace sectorization problem and its incremental counterpart, the sector combination problem are NP-hard, in general, under several simple workload models. Second, using a polynomial time reduction from maximum independent set in graphs, it is shown that for any fixed e, the problem of finding a solution to the minimum delay scheduling problem in traffic flow management that is guaranteed to be within n1-e of the optimal, where n is the number of aircraft in the problem instance, is NP-hard. Finally, a problem arising in precision arrival scheduling is formulated and solved using graph reachability. These results demonstrate that graph theory provides a powerful framework for modeling, reasoning about, and devising algorithmic solutions to diverse problems arising in air traffic management.

Chemical reactor modeling multiphase reactive flows

CERN Document Server

Jakobsen, Hugo A

2014-01-01

Chemical Reactor Modeling closes the gap between Chemical Reaction Engineering and Fluid Mechanics.  The second edition consists of two volumes: Volume 1: Fundamentals. Volume 2: Chemical Engineering Applications In volume 1 most of the fundamental theory is presented. A few numerical model simulation application examples are given to elucidate the link between theory and applications. In volume 2 the chemical reactor equipment to be modeled are described. Several engineering models are introduced and discussed. A survey of the frequently used numerical methods, algorithms and schemes is provided. A few practical engineering applications of the modeling tools are presented and discussed. The working principles of several experimental techniques employed in order to get data for model validation are outlined. The monograph is based on lectures regularly taught in the fourth and fifth years graduate courses in transport phenomena and chemical reactor modeling, and in a post graduate course in modern reactor m...

International Conference on Advances in Applied Mathematics

CERN Document Server

Hammami, Mohamed; Masmoudi, Afif

2015-01-01

This contributed volume presents some recent theoretical advances in mathematics and its applications in various areas of science and technology.   Written by internationally recognized scientists and researchers, the chapters in this book are based on talks given at the International Conference on Advances in Applied Mathematics (ICAAM), which took place December 16-19, 2013, in Hammamet, Tunisia.  Topics discussed at the conference included spectral theory, operator theory, optimization, numerical analysis, ordinary and partial differential equations, dynamical systems, control theory, probability, and statistics.  These proceedings aim to foster and develop further growth in all areas of applied mathematics.

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. 

Quarterly Progress Report for the Chemical and Energy Research Section of the Chemical Technology Division: April-June 1998

Energy Technology Data Exchange (ETDEWEB)

Jubin, R.T.

1999-04-01

This report summarizes the major activities conducted in the Chemical and Energy Research Section of the Chemical Technology Division at Oak Ridge National Laboratory (ORNL) during th eperiod April-June 1998. The section conducts basic and applied research and development in chemical engineering, applied chemistry, and bioprocessing, with an emphasis on energy-driven technologies and advanced chemical separations for nuclear and waste applications.

Demystifying Nursing Theory: A Christian Nursing Perspective.

Science.gov (United States)

Schaffer, Marjorie A; Sandau, Kristin; Missal, Bernita

How does nursing theory apply to nursing practice? Nursing theory can explain the why and how of nursing practice, guide nursing interventions, and provide a framework for measuring outcomes. This article briefly explains nursing theory, provides examples for applying theory to nursing practice, and proposes questions for examining the consistency of nursing theories with Christian perspectives. A helpful table illustrating grand, middle-range, and situation-specific theories and their application to nursing practice and research, along with references, is provided online as supplemental digital content. Three caring theories are analyzed from biblical beliefs.

Applying modern psychometric techniques to melodic discrimination testing: Item response theory, computerised adaptive testing, and automatic item generation.

Science.gov (United States)

Harrison, Peter M C; Collins, Tom; Müllensiefen, Daniel

2017-06-15

Modern psychometric theory provides many useful tools for ability testing, such as item response theory, computerised adaptive testing, and automatic item generation. However, these techniques have yet to be integrated into mainstream psychological practice. This is unfortunate, because modern psychometric techniques can bring many benefits, including sophisticated reliability measures, improved construct validity, avoidance of exposure effects, and improved efficiency. In the present research we therefore use these techniques to develop a new test of a well-studied psychological capacity: melodic discrimination, the ability to detect differences between melodies. We calibrate and validate this test in a series of studies. Studies 1 and 2 respectively calibrate and validate an initial test version, while Studies 3 and 4 calibrate and validate an updated test version incorporating additional easy items. The results support the new test's viability, with evidence for strong reliability and construct validity. We discuss how these modern psychometric techniques may also be profitably applied to other areas of music psychology and psychological science in general.

Transition Theory – Sustainable Transition of Socio-Technical Systems

DEFF Research Database (Denmark)

Søndergård, Bent; Holm, Jesper; Stauning, Inger

2015-01-01

Theories of transition management, transition studies and social practise theory Applied to studies of hosuing and construction......Theories of transition management, transition studies and social practise theory Applied to studies of hosuing and construction...

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…

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

International Nuclear Information System (INIS)

Morais, Sérgio Alberto; Delerue-Matos, Cristina; Gabarrell, Xavier

2013-01-01

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

Analytic methods in applied probability in memory of Fridrikh Karpelevich

CERN Document Server

Suhov, Yu M

2002-01-01

This volume is dedicated to F. I. Karpelevich, an outstanding Russian mathematician who made important contributions to applied probability theory. The book contains original papers focusing on several areas of applied probability and its uses in modern industrial processes, telecommunications, computing, mathematical economics, and finance. It opens with a review of Karpelevich's contributions to applied probability theory and includes a bibliography of his works. Other articles discuss queueing network theory, in particular, in heavy traffic approximation (fluid models). The book is suitable

Advances in Applied Mechanics

OpenAIRE

2013-01-01

Advances in Applied Mechanics draws together recent significant advances in various topics in applied mechanics. Published since 1948, Advances in Applied Mechanics aims to provide authoritative review articles on topics in the mechanical sciences, primarily of interest to scientists and engineers working in the various branches of mechanics, but also of interest to the many who use the results of investigations in mechanics in various application areas, such as aerospace, chemical, civil, en...

Applying strategic management theories in public sector organizations

DEFF Research Database (Denmark)

Hansen, Jesper Rosenberg; Ewan, Ferlie

2016-01-01

This article discusses the utility of two different strategic management theories in different types of public organizations including contemporary New Public Management-based public organizations, namely Porter's strategic positioning model and the resource-based view of strategy. We argue...... 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...

About Applications of the Fixed Point Theory

Directory of Open Access Journals (Sweden)

Bucur Amelia

2017-06-01

Full Text Available The fixed point theory is essential to various theoretical and applied fields, such as variational and linear inequalities, the approximation theory, nonlinear analysis, integral and differential equations and inclusions, the dynamic systems theory, mathematics of fractals, mathematical economics (game theory, equilibrium problems, and optimisation problems and mathematical modelling. This paper presents a few benchmarks regarding the applications of the fixed point theory. This paper also debates if the results of the fixed point theory can be applied to the mathematical modelling of quality.

Can disorder act as a chemical pressure? An optical study of the Hubbard model

Science.gov (United States)

Barman, H.; Laad, M. S.; Hassan, S. R.

2018-05-01

The optical properties have been studied using the dynamical mean-field theory on a disordered Hubbard model. Despite the fact that disorder turns a metal to an insulator in high dimensional correlated materials, we notice that it can enhance certain metallic behavior as if a chemical pressure is applied to the system resulting in an increase of the effective lattice bandwidth (BW). We study optical properties in such a scenario and compare results with experiments where the BW is changed through isovalent chemical substitution (keeping electron filling unaltered) and obtain remarkable similarities vindicating our claim. We also make the point that these similarities differ from some other forms of BW tuned optical effects.

Stochastic chemical kinetics theory and (mostly) systems biological applications

CERN Document Server

Érdi, Péter; Lente, Gabor

2014-01-01

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

Latent interaction effects in the theory of planned behaviour applied to quitting smoking.

Science.gov (United States)

Hukkelberg, Silje Sommer; Hagtvet, Knut A; Kovac, Velibor Bobo

2014-02-01

This study applies three latent interaction models in the theory of planned behaviour (TPB; Ajzen, 1988, Attitudes, personality, and behavior. Homewood, IL: Dorsey Press; Ajzen, 1991, Organ. Behav. Hum. Decis. Process., 50, 179) to quitting smoking: (1) attitude × perceived behavioural control on intention; (2) subjective norms (SN) × attitude on intention; and (3) perceived behavioural control × intention on quitting behaviour. The data derive from a longitudinal Internet survey of 939 smokers aged 15-74 over a period of 4 months. Latent interaction effects were estimated using the double-mean-centred unconstrained approach (Lin et al., 2010, Struct. Equ. Modeling, 17, 374) in LISREL. Attitude × SN and attitude × perceived behavioural control both showed a significant interaction effect on intention. No significant interaction effect was found for perceived behavioural control × intention on quitting. The latent interaction approach is a useful method for investigating specific conditions between TPB components in the context of quitting behaviour. Theoretical and practical implications of the results are discussed. © 2013 The British Psychological Society.

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

Science.gov (United States)

Mason, Raina; Seton, Carolyn; Cooper, Graham

2016-01-01

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

Polynomial Similarity Transformation Theory: A smooth interpolation between coupled cluster doubles and projected BCS applied to the reduced BCS Hamiltonian

Energy Technology Data Exchange (ETDEWEB)

Degroote, M. [Rice Univ., Houston, TX (United States); Henderson, T. M. [Rice Univ., Houston, TX (United States); Zhao, J. [Rice Univ., Houston, TX (United States); Dukelsky, J. [Consejo Superior de Investigaciones Cientificas (CSIC), Madrid (Spain). Inst. de Estructura de la Materia; Scuseria, G. E. [Rice Univ., Houston, TX (United States)

2018-01-03

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 wavefunction. In between, we interpolate using a single parameter. The e ective 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 stengths. The numerical cost is polynomial in system size and the theory can be straightforwardly applied to any realistic Hamiltonian.

Soil chemical sensor and precision agricultural chemical delivery system and method

Science.gov (United States)

Colburn, Jr., John W.

1991-01-01

A real time soil chemical sensor and precision agricultural chemical delivery system includes a plurality of ground-engaging tools in association with individual soil sensors which measure soil chemical levels. The system includes the addition of a solvent which rapidly saturates the soil/tool interface to form a conductive solution of chemicals leached from the soil. A multivalent electrode, positioned within a multivalent frame of the ground-engaging tool, applies a voltage or impresses a current between the electrode and the tool frame. A real-time soil chemical sensor and controller senses the electrochemical reaction resulting from the application of the voltage or current to the leachate, measures it by resistivity methods, and compares it against pre-set resistivity levels for substances leached by the solvent. Still greater precision is obtained by calibrating for the secondary current impressed through solvent-less soil. The appropriate concentration is then found and the servo-controlled delivery system applies the appropriate amount of fertilizer or agricultural chemicals substantially in the location from which the soil measurement was taken.

NUMERICAL ALGORITHMS AT NON-ZERO CHEMICAL POTENTIAL. PROCEEDINGS OF RIKEN BNL RESEARCH CENTER WORKSHOP, VOLUME 19

International Nuclear Information System (INIS)

Blum, T.; Creutz, M.

1999-01-01

The RIKEN BNL Research Center hosted its 19th workshop April 27th through May 1, 1999. The topic was Numerical Algorithms at Non-Zero Chemical Potential. QCD at a non-zero chemical potential (non-zero density) poses a long-standing unsolved challenge for lattice gauge theory. Indeed, it is the primary unresolved issue in the fundamental formulation of lattice gauge theory. The chemical potential renders conventional lattice actions complex, practically excluding the usual Monte Carlo techniques which rely on a positive definite measure for the partition function. This ''sign'' problem appears in a wide range of physical systems, ranging from strongly coupled electronic systems to QCD. The lack of a viable numerical technique at non-zero density is particularly acute since new exotic ''color superconducting'' phases of quark matter have recently been predicted in model calculations. A first principles confirmation of the phase diagram is desirable since experimental verification is not expected soon. At the workshop several proposals for new algorithms were made: cluster algorithms, direct simulation of Grassman variables, and a bosonization of the fermion determinant. All generated considerable discussion and seem worthy of continued investigation. Several interesting results using conventional algorithms were also presented: condensates in four fermion models, SU(2) gauge theory in fundamental and adjoint representations, and lessons learned from strong; coupling, non-zero temperature and heavy quarks applied to non-zero density simulations

Hydration of krypton and consideration of clathrate models of hydrophobic effects from the perspective of quasi-chemical theory.

Science.gov (United States)

Ashbaugh, Henry S; Asthagiri, D; Pratt, Lawrence R; Rempe, Susan B

2003-09-01

Ab initio molecular dynamics (AIMD) results on a krypton-water liquid solution are presented and compared to recent XAFS results for the radial hydration structure for a Kr atom in liquid water solution. Though these AIMD calculations have important limitations of scale, the comparisons with the liquid solution results are satisfactory and significantly different from the radial distributions extracted from the data on the solid Kr/H(2)O 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 estimated; they are positive and larger than the positive experimental hydration free energy of Kr(aq), implying that inner shell contributions must be negative and of comparable size. Clathrate-like inner shell hydration structures on a Kr atom solute are obtained for some, but not all, of the coordination number cases observed in the simulation. The structures found have a delicate stability. Inner shell coordination structures extracted from the simulation of the liquid, and then subjected to quantum chemical optimization, always decomposed. Interactions with the outer shell material are decisive in stabilizing coordination structures observed in liquid solution and in clathrate phases. The primitive quasi-chemical estimate that uses a dielectric model for the influence of the outer shell material on the inner shell equilibria gives a contribution to hydration free energy that is positive and larger than the experimental hydration free energy. The 'what are we to tell students' question about hydrophobic hydration, often answered with structural clathrate pictures, is then considered; we propose an

Theory for disordered phase in Heisenberg and non-Heisenberg two-dimensional S=1 ferromagnets

International Nuclear Information System (INIS)

Spirin, D.V.; Fridman, Yu.A.

2003-01-01

We apply a modification of self-consistent spin-wave theory to investigation of two-dimensional S=1 isotropic Heisenberg and non-Heisenberg ferromagnets at nonzero temperatures. We use Hubbard operators method and bosonization technique. We calculated chemical potential and found dependence of correlation length on temperature. Specific heat has Schottky-type peak and decreases at high temperatures. Disordered phase in non-Heisenberg ferromagnet is also studied. The results for such a model differ from those of Heisenberg one

Nonlinear responses of chiral fluids from kinetic theory

Science.gov (United States)

Hidaka, Yoshimasa; Pu, Shi; Yang, Di-Lun

2018-01-01

The second-order nonlinear responses of inviscid chiral fluids near local equilibrium are investigated by applying the chiral kinetic theory (CKT) incorporating side-jump effects. It is shown that the local equilibrium distribution function can be nontrivially introduced in a comoving frame with respect to the fluid velocity when the quantum corrections in collisions are involved. For the study of anomalous transport, contributions from both quantum corrections in anomalous hydrodynamic equations of motion and those from the CKT and Wigner functions are considered under the relaxation-time (RT) approximation, which result in anomalous charge Hall currents propagating along the cross product of the background electric field and the temperature (or chemical-potential) gradient and of the temperature and chemical-potential gradients. On the other hand, the nonlinear quantum correction on the charge density vanishes in the classical RT approximation, which in fact satisfies the matching condition given by the anomalous equation obtained from the CKT.

Applying Cognitive Load Theory Principles to Library Instructional Guidance

Science.gov (United States)

Pickens, Kathleen E.

2017-01-01

If the goal of library instructional guidance is to provide students with the knowledge needed to acquire new skills in order to accomplish their learning objectives, then it is prudent to consider factors that impact learning. Cognitive load theory addresses several of these factors and is applicable to a wide-range of instructional devices used…

Neutrons moderation theory; Theorie du ralentissement des neutrons

Energy Technology Data Exchange (ETDEWEB)

Vigier, J P

1949-07-01

This report gives a summarized presentation of the theory of fast neutrons diffusion and moderation in a given environment as elaborated by M. Langevin, E. Fermi, R. Marshak and others. This statistical theory is based on three assumptions: there is no inelastic diffusion, the elastic diffusion has a spherical symmetry with respect to the center of gravity of the neutron-nucleus system (s-scattering), and the effects of chemical bonds and thermal agitation of nuclei are neglected. The first chapter analyzes the Boltzmann equation of moderation, its first approximate solution (age-velocity equation) and its domain of validity, the extension of the age-velocity theory (general solution) and the boundary conditions, the upper order approximation (spherical harmonics method and Laplace transformation), the asymptotic solutions, and the theory of spatial momenta. The second chapter analyzes the energy distribution of delayed neutrons (stationary and non-stationary cases). (J.S.)

Applied systems theory as a means for studying the function and dynamics of living space used for agro-silviculture

Energy Technology Data Exchange (ETDEWEB)

Grossmann, W D; Schneider, T W

1980-09-01

Applied systems theories are sensitive tools for analysing the functions and dynamics of agrosilvicultural systems. Major interactions within and between agrosilvicultural systems and the natural and socio-economic environment are represented by corresponding interactions within a hierarchy of system models. A new meta-criteria analysis quantifies the variables of agrosilvicultural systems and produces indicators for assessing the stability or instability of the whole system complex. Two highly disaggregated models predict growth and yield and analyse structure and floristic variation of forest systems.

Cooperative unfolding of apolipoprotein A-1 induced by chemical denaturation.

Science.gov (United States)

Eckhardt, D; Li-Blatter, X; Schönfeld, H-J; Heerklotz, H; Seelig, J

2018-05-25

Apolipoprotein A-1 (Apo A-1) plays an important role in lipid transfer and obesity. Chemical unfolding of α-helical Apo A-1 is induced with guanidineHCl and monitored with differential scanning calorimetry (DSC) and CD spectroscopy. The unfolding enthalpy and the midpoint temperature of unfolding decrease linearly with increasing guanidineHCl concentration, caused by the weak binding of denaturant. At room temperature, binding of 50-60 molecules guanidineHCl leads to a complete Apo A-1 unfolding. The entropy of unfolding decreases to a lesser extent than the unfolding enthalpy. Apo A-1 chemical unfolding is a dynamic multi-state equilibrium that is analysed with the Zimm-Bragg theory modified for chemical unfolding. The chemical Zimm-Bragg theory predicts the denaturant binding constant K D and the protein cooperativity σ. Chemical unfolding of Apo A-1 is two orders of magnitude less cooperative than thermal unfolding. The free energy of thermal unfolding is ~0.2 kcal/mol per amino acid residue and ~1.0 kcal/mol for chemical unfolding at room temperature. The Zimm-Bragg theory calculates conformational probabilities and the chemical Zimm-Bragg theory predicts stretches of α-helical segments in dynamic equilibrium, unfolding and refolding independently and fast. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.

Behavioral Finance in Brazil: applying the prospect theory to potential investors

Directory of Open Access Journals (Sweden)

Claudia Emiko Yoshinaga

2014-12-01

Full Text Available The premise of unbounded rationality defended by the Efficient Market Hypothesis is challenged by the theoretical framework that involves Behavioral Finance, whose basis, Kahneman and Tversky’s Prospect Theory (1979, questions the Expected Utility Theory, an important element of Neoclassical Economics, as basis for decisionmaking. This research aims to replicate the empirical research of Kahneman and Tversky’s seminal article (1979 to evaluate the decisionmaking process of employees (potential investors from a major national financial institution. The results of this study were compared to those obtained in the original article and to other similar studies. The questionnaire employed was an adaptation of the one originally used, so that we could test, in the studied sample, the applicability of the Prospect Theory, more specifically with regard to Certainty, Reflection and Isolation Effects. We also analyzed differences in the decision-making process considering respondents’ attributes (gender, age and income. The results confirmed that behavioral effects do exist, and proved that a large portion of the sample presented significant inconsistency in their choices according to Expected Utility Theory principles, highlighting that their decisions were not made according to strictly rational behavior. Furthermore, we analyzed the relationship between violations and investor characteristics by estimating a linear model. Results indicate that both age and level of income were negatively related to total violations.

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

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.

Sedimentation stacking diagram of binary colloidal mixtures and bulk phases in the plane of chemical potentials

International Nuclear Information System (INIS)

Heras, Daniel de las; Schmidt, Matthias

2015-01-01

We give a full account of a recently proposed theory that explicitly relates the bulk phase diagram of a binary colloidal mixture to its phase stacking phenomenology under gravity (de las Heras and Schmidt 2013 Soft Matter 9 8636). As we demonstrate, the full set of possible phase stacking sequences in sedimentation-diffusion equilibrium originates from straight lines (sedimentation paths) in the chemical potential representation of the bulk phase diagram. From the analysis of various standard topologies of bulk phase diagrams, we conclude that the corresponding sedimentation stacking diagrams can be very rich, even more so when finite sample height is taken into account. We apply the theory to obtain the stacking diagram of a mixture of nonadsorbing polymers and colloids. We also present a catalog of generic phase diagrams in the plane of chemical potentials in order to facilitate the practical application of our concept, which also generalizes to multi-component mixtures. (paper)

Hartree-type approximation applied to a phi4 field theory

International Nuclear Information System (INIS)

Chang, S.-J.

1976-01-01

Recently, there has been considerable interest in studying the relativistic field theories by means of nonperturbative method. These studies are partially motivated by the now fashionable physical picture that the hadrons are created from an 'abnormal vacuum state'. This abnormal vacuum state is the ground state associated with a spontaneously broken symmetry and is usually characterized by the non-vanishing expectation value of one or more scale fields. Presently, nearly all understandings of hadrons in the above description are based on semi-classical calculations. It is important to know how significant are the effects of the quantum corrections. Some results on the quantum fluctuations in a phi 4 field theory based in a self-consistent Hartree-type approximation are described. (Auth.)

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

International Nuclear Information System (INIS)

Sabrina Tietze; Foreman, M.R.St.J.; Ekberg, CH.H.; Chalmers University of Technology, Chemical and Biological Engineering, Goeteborg; Dongen van, B.E.

2013-01-01

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

Functionalized gold nanoparticle supported sensory mechanisms applied in detection of chemical and biological threat agents: A review

International Nuclear Information System (INIS)

Upadhyayula, Venkata K.K.

2012-01-01

Highlights: ► Smart sensors are needed for detection of chemical and biological threat agents. ► Smart sensors detect analytes with rapid speed, high sensitivity and selectivity. ► Functionalized gold nanoparticles (GNPs) can potentially smart sense threat agents. ► Functionalized GNPs support multiple analytical methods for sensing threat agents. ► Threat agents of all types can be detected using functionalized GNPs. - Abstract: There is a great necessity for development of novel sensory concepts supportive of smart sensing capabilities in defense and homeland security applications for detection of chemical and biological threat agents. A smart sensor is a detection device that can exhibit important features such as speed, sensitivity, selectivity, portability, and more importantly, simplicity in identifying a target analyte. Emerging nanomaterial based sensors, particularly those developed by utilizing functionalized gold nanoparticles (GNPs) as a sensing component potentially offer many desirable features needed for threat agent detection. The sensitiveness of physical properties expressed by GNPs, e.g. color, surface plasmon resonance, electrical conductivity and binding affinity are significantly enhanced when they are subjected to functionalization with an appropriate metal, organic or biomolecular functional groups. This sensitive nature of functionalized GNPs can be potentially exploited in the design of threat agent detection devices with smart sensing capabilities. In the presence of a target analyte (i.e., a chemical or biological threat agent) a change proportional to concentration of the analyte is observed, which can be measured either by colorimetric, fluorimetric, electrochemical or spectroscopic means. This article provides a review of how functionally modified gold colloids are applied in the detection of a broad range of threat agents, including radioactive substances, explosive compounds, chemical warfare agents, biotoxins, and

Functionalized gold nanoparticle supported sensory mechanisms applied in detection of chemical and biological threat agents: A review

Energy Technology Data Exchange (ETDEWEB)

Upadhyayula, Venkata K.K., E-mail: Upadhyayula.Venkata@epa.gov [Oak Ridge Institute of Science and Education (ORISE), MC-100-44, PO Box 117, Oak Ridge, TN 37831 (United States)

2012-02-17

Highlights: Black-Right-Pointing-Pointer Smart sensors are needed for detection of chemical and biological threat agents. Black-Right-Pointing-Pointer Smart sensors detect analytes with rapid speed, high sensitivity and selectivity. Black-Right-Pointing-Pointer Functionalized gold nanoparticles (GNPs) can potentially smart sense threat agents. Black-Right-Pointing-Pointer Functionalized GNPs support multiple analytical methods for sensing threat agents. Black-Right-Pointing-Pointer Threat agents of all types can be detected using functionalized GNPs. - Abstract: There is a great necessity for development of novel sensory concepts supportive of smart sensing capabilities in defense and homeland security applications for detection of chemical and biological threat agents. A smart sensor is a detection device that can exhibit important features such as speed, sensitivity, selectivity, portability, and more importantly, simplicity in identifying a target analyte. Emerging nanomaterial based sensors, particularly those developed by utilizing functionalized gold nanoparticles (GNPs) as a sensing component potentially offer many desirable features needed for threat agent detection. The sensitiveness of physical properties expressed by GNPs, e.g. color, surface plasmon resonance, electrical conductivity and binding affinity are significantly enhanced when they are subjected to functionalization with an appropriate metal, organic or biomolecular functional groups. This sensitive nature of functionalized GNPs can be potentially exploited in the design of threat agent detection devices with smart sensing capabilities. In the presence of a target analyte (i.e., a chemical or biological threat agent) a change proportional to concentration of the analyte is observed, which can be measured either by colorimetric, fluorimetric, electrochemical or spectroscopic means. This article provides a review of how functionally modified gold colloids are applied in the detection of a broad

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

OpenAIRE

José G. Vargas-Hernández; 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...

Rayleigh theory of ultrasound scattering applied to liquid-filled contrast nanoparticles.

Science.gov (United States)

Flegg, M B; Poole, C M; Whittaker, A K; Keen, I; Langton, C M

2010-06-07

We present a novel modified theory based upon Rayleigh scattering of ultrasound from composite nanoparticles with a liquid core and solid shell. We derive closed form solutions to the scattering cross-section and have applied this model to an ultrasound contrast agent consisting of a liquid-filled core (perfluorooctyl bromide, PFOB) encapsulated by a polymer shell (poly-caprolactone, PCL). Sensitivity analysis was performed to predict the dependence of the scattering cross-section upon material and dimensional parameters. A rapid increase in the scattering cross-section was achieved by increasing the compressibility of the core, validating the incorporation of high compressibility PFOB; the compressibility of the shell had little impact on the overall scattering cross-section although a more compressible shell is desirable. Changes in the density of the shell and the core result in predicted local minima in the scattering cross-section, approximately corresponding to the PFOB-PCL contrast agent considered; hence, incorporation of a lower shell density could potentially significantly improve the scattering cross-section. A 50% reduction in shell thickness relative to external radius increased the predicted scattering cross-section by 50%. Although it has often been considered that the shell has a negative effect on the echogeneity due to its low compressibility, we have shown that it can potentially play an important role in the echogeneity of the contrast agent. The challenge for the future is to identify suitable shell and core materials that meet the predicted characteristics in order to achieve optimal echogenity.

The Lattice Compatibility Theory LCT: Physical and Chemical Arguments from the Growth Behavior of Doped Compounds in terms of Bandgap Distortion and Magnetic Effects

Directory of Open Access Journals (Sweden)

K. Boubaker

2013-01-01

Full Text Available Physical and chemical arguments for the recently discussed materials-related Lattice Compatibility Theory are presented. The discussed arguments are based on some differences of Mn ions incorporation kinetics inside some compounds. These differences have been evaluated and quantified in terms of alteration of bandgap edges, magnetic patterns, and Faraday effect.

Implementing the flipped classroom methodology to the subject "Applied computing" of the chemical engineering degree at the University of Barcelona

Directory of Open Access Journals (Sweden)

Montserrat Iborra

2017-06-01

Full Text Available This work is focus on implementation, development, documentation, analysis and assessment of flipped classroom methodology, by means of just in time teaching strategy, in a pilot group (1 of 6 of the subject “Applied Computing” of Chemical Engineering Undergraduate Degree of the University of Barcelona. The results show that this technique promotes self-learning, autonomy, time management as well as an increase in the effectiveness of classroom hours.

Extension of Kirkwood-Buff theory to the canonical ensemble

Science.gov (United States)

Rogers, David M.

2018-02-01

Kirkwood-Buff (KB) integrals are notoriously difficult to converge from a canonical simulation because they require estimating the grand-canonical radial distribution. The same essential difficulty is encountered when attempting to estimate the direct correlation function of Ornstein-Zernike theory by inverting the pair correlation functions. We present a new theory that applies to the entire, finite, simulation volume, so that no cutoff issues arise at all. The theory gives the direct correlation function for closed systems, while smoothness of the direct correlation function in reciprocal space allows calculating canonical KB integrals via a well-posed extrapolation to the origin. The present analysis method represents an improvement over previous work because it makes use of the entire simulation volume and its convergence can be accelerated using known properties of the direct correlation function. Using known interaction energy functions can make this extrapolation near perfect accuracy in the low-density case. Because finite size effects are stronger in the canonical than in the grand-canonical ensemble, we state ensemble correction formulas for the chemical potential and the KB coefficients. The new theory is illustrated with both analytical and simulation results on the 1D Ising model and a supercritical Lennard-Jones fluid. For the latter, the finite-size corrections are shown to be small.

Variational transition-state theory

International Nuclear Information System (INIS)

Truhlar, D.G.; Garrett, B.C.

1980-01-01

A general introduction to and some results from studies of a procedure called variational transition-state theory are presented. A fundamental assumption of this theory is that the net rate of forward reaction at equilibrium equals the equilibrium flux in the product direction through the transition state where the transition state is a surface in phase space dividing reactants from products. Classical generalized-transition-state-theory calculations for nine collinear systems are compared to classical trajectory calculations. This new technique should provide useful insight into the successes and failures of the conventional theory and useful quantitative estimates of possible errors on the predictions of conventional transition-state theory. This should also contribute to a more accurate theory now available for the practical calculations of chemical reaction rates and thermochemical and structural interpretations of rate processes

Archaeological recording and chemical stratigraphy applied to contaminated land studies.

Science.gov (United States)

Photos-Jones, Effie; Hall, Allan J

2011-11-15

The method used by archaeologists for excavation and recording of the stratigraphic evidence, within trenches with or without archaeological remains, can potentially be useful to contaminated land consultants (CLCs). The implementation of archaeological practice in contaminated land assessments (CLAs) is not meant to be an exercise in data overkill; neither should it increase costs. Rather, we suggest, that if the excavation and recording, by a trained archaeologist, of the stratigraphy is followed by in-situ chemical characterisation then it is possible that much uncertainty associated with current field sampling practices, may be removed. This is because built into the chemical stratigraphy is the temporal and spatial relationship between different parts of the site reflecting the logic behind the distribution of contamination. An archaeological recording with chemical stratigraphy approach to sampling may possibly provide 'one method fits all' for potentially contaminated land sites (CLSs), just as archaeological characterisation of the stratigraphic record provides 'one method fits all' for all archaeological sites irrespective of period (prehistoric to modern) or type (rural, urban or industrial). We also suggest that there may be practical and financial benefits to be gained by pulling together expertise and resources stemming from different disciplines, not simply at the assessment phase, but also subsequent phases, in contaminated land improvement. Copyright © 2011 Elsevier B.V. All rights reserved.

The Lorentz Theory of Electrons and Einstein's Theory of Relativity

Science.gov (United States)

Goldberg, Stanley

1969-01-01

Traces the development of Lorentz's theory of electrons as applied to the problem of the electrodynamics of moving bodies. Presents evidence that the principle of relativity did not play an important role in Lorentz's theory, and that though Lorentz eventually acknowledged Einstein's work, he was unwilling to completely embrace the Einstein…

Optimal state estimation theory applied to safeguards accounting

International Nuclear Information System (INIS)

Pike, D.H.; Morrison, G.W.

1977-01-01

This paper presents a unified theory for the application of modern state estimation techniques to nuclear material accountability. First a summary of the current MUF/LEMUF approach is detailed. It is shown that when inventory measurement error is large in comparison to transfer measurement error, improved estimates of the losses can be achieved using the cumulative summation technique. However, the optimal estimator is shown to be the Kalman filter. An enhancement of the retrospective estimation of losses can be achieved using linear smoothing. State space models are developed for a mixed oxide fuel fabrication facility and examples are presented

The modern alchemy: The chemical industry

International Nuclear Information System (INIS)

Valencia Giraldo, Asdrubal

2002-01-01

A brief history is presented on the development of chemistry from the antiquity, through alchemy, iatrochemistry, electrochemistry, atomic theory and the XVII, XVIII, XIX and X X centuries discoveries up to modern chemistry, fine chemistry, chemical engineering and the modern chemical industry with all of its consequences

A Chemical Activity Approach to Exposure and Risk Assessment of Chemicals

DEFF Research Database (Denmark)

Gobas, Frank A. P. C.; Mayer, Philipp; Parkerton, Thomas F.

2018-01-01

activity approach, its strengths and limitations, and provides examples of how this concept may be applied to the management of single chemicals and chemical mixtures. The examples demonstrate that the chemical activity approach provides a useful framework for 1) compiling and evaluating exposure......To support the goals articulated in the vision for exposure and risk assessment in the twenty-first century, we highlight the application of a thermodynamic chemical activity approach for the exposure and risk assessment of chemicals in the environment. The present article describes the chemical...... assessment. The article further illustrates that the chemical activity approach can support an adaptive management strategy for environmental stewardship of chemicals where “safe” chemical activities are established based on toxicological studies and presented as guidelines for environmental quality...

Theory, modeling and simulation: Annual report 1993

Energy Technology Data Exchange (ETDEWEB)

Dunning, T.H. Jr.; Garrett, B.C.

1994-07-01

Developing the knowledge base needed to address the environmental restoration issues of the US Department of Energy requires a fundamental understanding of molecules and their interactions in insolation and in liquids, on surfaces, and at interfaces. To meet these needs, the PNL has established the Environmental and Molecular Sciences Laboratory (EMSL) and will soon begin construction of a new, collaborative research facility devoted to advancing the understanding of environmental molecular science. Research in the Theory, Modeling, and Simulation program (TMS), which is one of seven research directorates in the EMSL, will play a critical role in understanding molecular processes important in restoring DOE`s research, development and production sites, including understanding the migration and reactions of contaminants in soils and groundwater, the development of separation process for isolation of pollutants, the development of improved materials for waste storage, understanding the enzymatic reactions involved in the biodegradation of contaminants, and understanding the interaction of hazardous chemicals with living organisms. The research objectives of the TMS program are to apply available techniques to study fundamental molecular processes involved in natural and contaminated systems; to extend current techniques to treat molecular systems of future importance and to develop techniques for addressing problems that are computationally intractable at present; to apply molecular modeling techniques to simulate molecular processes occurring in the multispecies, multiphase systems characteristic of natural and polluted environments; and to extend current molecular modeling techniques to treat complex molecular systems and to improve the reliability and accuracy of such simulations. The program contains three research activities: Molecular Theory/Modeling, Solid State Theory, and Biomolecular Modeling/Simulation. Extended abstracts are presented for 89 studies.

Theory, modeling and simulation: Annual report 1993

International Nuclear Information System (INIS)

Dunning, T.H. Jr.; Garrett, B.C.

1994-07-01

Developing the knowledge base needed to address the environmental restoration issues of the US Department of Energy requires a fundamental understanding of molecules and their interactions in insolation and in liquids, on surfaces, and at interfaces. To meet these needs, the PNL has established the Environmental and Molecular Sciences Laboratory (EMSL) and will soon begin construction of a new, collaborative research facility devoted to advancing the understanding of environmental molecular science. Research in the Theory, Modeling, and Simulation program (TMS), which is one of seven research directorates in the EMSL, will play a critical role in understanding molecular processes important in restoring DOE's research, development and production sites, including understanding the migration and reactions of contaminants in soils and groundwater, the development of separation process for isolation of pollutants, the development of improved materials for waste storage, understanding the enzymatic reactions involved in the biodegradation of contaminants, and understanding the interaction of hazardous chemicals with living organisms. The research objectives of the TMS program are to apply available techniques to study fundamental molecular processes involved in natural and contaminated systems; to extend current techniques to treat molecular systems of future importance and to develop techniques for addressing problems that are computationally intractable at present; to apply molecular modeling techniques to simulate molecular processes occurring in the multispecies, multiphase systems characteristic of natural and polluted environments; and to extend current molecular modeling techniques to treat complex molecular systems and to improve the reliability and accuracy of such simulations. The program contains three research activities: Molecular Theory/Modeling, Solid State Theory, and Biomolecular Modeling/Simulation. Extended abstracts are presented for 89 studies

Interactive Theory of Breastfeeding: creation and application of a middle-range theory

Directory of Open Access Journals (Sweden)

Cândida Caniçali Primo

Full Text Available ABSTRACT Objective: To describe a breastfeeding theory based on King's Conceptual System. Method: Theoretical study that used analysis of concept, assertion synthesis, and derivation of theory for the creation of a new theory. Results: King's system components were associated with elements of the breastfeeding process and a middle-range theory was created, which describes, explains, predicts, and prescribes breastfeeding by analyzing factors that precede and affect it, as well as their consequences on the breastfeeding process. Conclusion: The Breastfeeding Interactive Model is abstract enough to be applied in different social, cultural, political, and economic contexts, because it conceptualizes breastfeeding in systemic, dynamic, and procedural aspects. Based on a conceptual model of nursing, it contributes to the scientific construction of the subject; however it can also potentially be applied by other professionals involved in breastfeeding assistance.

Collaborations for leadership in applied health research and care: lessons from the theory of communities of practice.

Science.gov (United States)

Kislov, Roman; Harvey, Gill; Walshe, Kieran

2011-06-23

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. 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. 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 and organisational learning. Achieving the aims of the

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

Nuclear chemical engineering

International Nuclear Information System (INIS)

Lee, Geon Jae; Shin, Young Jun

1989-08-01

The contents of this book are introduction of chemical engineering and related chemistry on an atomic reactor, foundation of the chemistry nuclear chemical engineering, theory on nuclear engineering, the cycle of uranium and nuclear fuel, a product of nuclear division, nuclear reprocessing, management of spent fuel separation of radioisotope, materials of an atomic reactor, technology and chemistry related water in atomic reactors and utilization of radioisotope and radiation. This book has the exercises and reference books for the each chapter.

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...

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.

Continuum theory for nanotube piezoelectricity.

Science.gov (United States)

Michalski, P J; Sai, Na; Mele, E J

2005-09-09

We develop and solve a continuum theory for the piezoelectric response of one-dimensional nanotubes and nanowires, and apply the theory to study electromechanical effects in boron-nitride nanotubes. We find that the polarization of a nanotube depends on its aspect ratio, and a dimensionless constant specifying the ratio of the strengths of the elastic and electrostatic interactions. The solutions of the model as these two parameters are varied are discussed. The theory is applied to estimate the electric potential induced along the length of a boron-nitride nanotube in response to a uniaxial stress.

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

International Nuclear Information System (INIS)

Satake, Shinsuke; Okamoto, Masao; Sugama, Hideo

2002-01-01

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. By directly reflecting the orbital properties of all the types of orbits in calculation, the ion thermal conductivity around the axis is found to decrease from that predicted by conventional neoclassical theory. This result supports recent numerical simulations which show the reduction of thermal conductivity near the magnetic axis

Applied probability models with optimization applications

CERN Document Server

Ross, Sheldon M

1992-01-01

Concise advanced-level introduction to stochastic processes that frequently arise in applied probability. Largely self-contained text covers Poisson process, renewal theory, Markov chains, inventory theory, Brownian motion and continuous time optimization models, much more. Problems and references at chapter ends. ""Excellent introduction."" - Journal of the American Statistical Association. Bibliography. 1970 edition.

Prediction of radical scavenging activities of anthocyanins applying adaptive neuro-fuzzy inference system (ANFIS) with quantum chemical descriptors.

Science.gov (United States)

Jhin, Changho; Hwang, Keum Taek

2014-08-22

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.

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.

Power generation mixes evaluation applying the mean-variance theory. Analysis of the choices for Japanese energy policy

International Nuclear Information System (INIS)

Tabaru, Yasuhiko; Nonaka, Yuzuru; Nonaka, Shunsuke; Endou, Misao

2013-01-01

Optimal Japanese power generation mixes in 2030, for both economic efficiency and energy security (less cost variance risk), are evaluated by applying the mean-variance portfolio theory. Technical assumptions, including remaining generation capacity out of the present generation mix, future load duration curve, and Research and Development risks for some renewable energy technologies in 2030, are taken into consideration as either the constraints or parameters for the evaluation. Efficiency frontiers, which consist of the optimal generation mixes for several future scenarios, are identified, taking not only power balance but also capacity balance into account, and are compared with three power generation mixes submitted by the Japanese government as 'the choices for energy and environment'. (author)

Management Theories and Broadcasting: A Handbook.

Science.gov (United States)

Craig, J. Robert; Hindmarsh, Wayne A.

Today's contemporary management and motivation theories, as applied to the business of broadcasting, are the focus of the first section of this paper. It deals with the kinds and reactions of employees in broadcasting stations in relation to 11 motivational theories: (1) Theories X and Y, (2) Immaturity-Maturity Theory, (3) V Theory, (4) Z Theory,…

Chemical analysis using coincidence Doppler broadening and supporting first-principles theory: Applications to vacancy defects in compound semiconductors

International Nuclear Information System (INIS)

Makkonen, I.; Rauch, C.; Mäki, J.-M.; Tuomisto, F.

2012-01-01

The Doppler broadening of the positron annihilation radiation contains information on the chemical environment of vacancy defects trapping positrons in solids. The measured signal can, for instance, reveal impurity atoms situated next to vacancies. As compared to integrated quantities such as the positron annihilation rate or the annihilation line shape parameters, the full Doppler spectrum measured in the coincidence mode contains much more useful information for defect identification. This information, however, is indirect and complementary understanding is needed to fully interpret the results. First-principles calculations are a valuable tool in the analysis of measured spectra. One can construct an atomic-scale model for a given candidate defect, calculate from first principles the corresponding Doppler spectrum, and directly compare results between experiment and theory. In this paper we discuss recent examples of successful combinations of coincidence Doppler broadening measurements and supporting first-principles calculations. These demonstrate the predictive power of state-of-the-art calculations and the usefulness of such an approach in the chemical analysis of vacancy defects.

Continuum regularized Yang-Mills theory

International Nuclear Information System (INIS)

Sadun, L.A.

1987-01-01

Using the machinery of stochastic quantization, Z. Bern, M. B. Halpern, C. Taubes and I recently proposed a continuum regularization technique for quantum field theory. This regularization may be implemented by applying a regulator to either the (d + 1)-dimensional Parisi-Wu Langevin equation or, equivalently, to the d-dimensional second order Schwinger-Dyson (SD) equations. This technique is non-perturbative, respects all gauge and Lorentz symmetries, and is consistent with a ghost-free gauge fixing (Zwanziger's). This thesis is a detailed study of this regulator, and of regularized Yang-Mills theory, using both perturbative and non-perturbative techniques. The perturbative analysis comes first. The mechanism of stochastic quantization is reviewed, and a perturbative expansion based on second-order SD equations is developed. A diagrammatic method (SD diagrams) for evaluating terms of this expansion is developed. We apply the continuum regulator to a scalar field theory. Using SD diagrams, we show that all Green functions can be rendered finite to all orders in perturbation theory. Even non-renormalizable theories can be regularized. The continuum regulator is then applied to Yang-Mills theory, in conjunction with Zwanziger's gauge fixing. A perturbative expansion of the regulator is incorporated into the diagrammatic method. It is hoped that the techniques discussed in this thesis will contribute to the construction of a renormalized Yang-Mills theory is 3 and 4 dimensions

Hybrid models for chemical reaction networks: Multiscale theory and application to gene regulatory systems

Science.gov (United States)

Winkelmann, Stefanie; Schütte, Christof

2017-09-01

Well-mixed stochastic chemical kinetics are properly modeled by the chemical master equation (CME) and associated Markov jump processes in molecule number space. If the reactants are present in large amounts, however, corresponding simulations of the stochastic dynamics become computationally expensive and model reductions are demanded. The classical model reduction approach uniformly rescales the overall dynamics to obtain deterministic systems characterized by ordinary differential equations, the well-known mass action reaction rate equations. For systems with multiple scales, there exist hybrid approaches that keep parts of the system discrete while another part is approximated either using Langevin dynamics or deterministically. This paper aims at giving a coherent overview of the different hybrid approaches, focusing on their basic concepts and the relation between them. We derive a novel general description of such hybrid models that allows expressing various forms by one type of equation. We also check in how far the approaches apply to model extensions of the CME for dynamics which do not comply with the central well-mixed condition and require some spatial resolution. A simple but meaningful gene expression system with negative self-regulation is analysed to illustrate the different approximation qualities of some of the hybrid approaches discussed. Especially, we reveal the cause of error in the case of small volume approximations.

Hybrid models for chemical reaction networks: Multiscale theory and application to gene regulatory systems.

Science.gov (United States)

Winkelmann, Stefanie; Schütte, Christof

2017-09-21

Well-mixed stochastic chemical kinetics are properly modeled by the chemical master equation (CME) and associated Markov jump processes in molecule number space. If the reactants are present in large amounts, however, corresponding simulations of the stochastic dynamics become computationally expensive and model reductions are demanded. The classical model reduction approach uniformly rescales the overall dynamics to obtain deterministic systems characterized by ordinary differential equations, the well-known mass action reaction rate equations. For systems with multiple scales, there exist hybrid approaches that keep parts of the system discrete while another part is approximated either using Langevin dynamics or deterministically. This paper aims at giving a coherent overview of the different hybrid approaches, focusing on their basic concepts and the relation between them. We derive a novel general description of such hybrid models that allows expressing various forms by one type of equation. We also check in how far the approaches apply to model extensions of the CME for dynamics which do not comply with the central well-mixed condition and require some spatial resolution. A simple but meaningful gene expression system with negative self-regulation is analysed to illustrate the different approximation qualities of some of the hybrid approaches discussed. Especially, we reveal the cause of error in the case of small volume approximations.

A density functional theory-based chemical potential equalisation ...

Indian Academy of Sciences (India)

Unknown

ties both of which can be calculated through the evaluation of ... used widely for the understanding of chemical binding, reactivity ... lent binding. There have ..... where ε represents a measure of the dielectric con- stant of the ..... field strength.

Rigour and grounded theory.

Science.gov (United States)

Cooney, Adeline

2011-01-01

This paper explores ways to enhance and demonstrate rigour in a grounded theory study. Grounded theory is sometimes criticised for a lack of rigour. Beck (1993) identified credibility, auditability and fittingness as the main standards of rigour for qualitative research methods. These criteria were evaluated for applicability to a Straussian grounded theory study and expanded or refocused where necessary. The author uses a Straussian grounded theory study (Cooney, In press) to examine how the revised criteria can be applied when conducting a grounded theory study. Strauss and Corbin (1998b) criteria for judging the adequacy of a grounded theory were examined in the context of the wider literature examining rigour in qualitative research studies in general and grounded theory studies in particular. A literature search for 'rigour' and 'grounded theory' was carried out to support this analysis. Criteria are suggested for enhancing and demonstrating the rigour of a Straussian grounded theory study. These include: cross-checking emerging concepts against participants' meanings, asking experts if the theory 'fit' their experiences, and recording detailed memos outlining all analytical and sampling decisions. IMPLICATIONS FOR RESEARCH PRACTICE: The criteria identified have been expressed as questions to enable novice researchers to audit the extent to which they are demonstrating rigour when writing up their studies. However, it should not be forgotten that rigour is built into the grounded theory method through the inductive-deductive cycle of theory generation. Care in applying the grounded theory methodology correctly is the single most important factor in ensuring rigour.

Improved Optical Fiber Chemical Sensors

Science.gov (United States)

Egalon, Claudio O.; Rogowski, Robert S.

1994-01-01

Calculations, based on exact theory of optical fiber, have shown how to increase optical efficiency sensitivity of active-core, step-index-profile optical-fiber fluorosensor. Calculations result of efforts to improve efficiency of optical-fiber chemical sensor of previous concept described in "Making Optical-Fiber Chemical Sensors More Sensitive" (LAR-14525). Optical fiber chemical detector of enhanced sensitivity made in several configurations. Portion of fluorescence or chemiluminescence generated in core, and launched directly into bound electromagnetic modes that propagate along core to photodetector.

Chemical bonding in view of electron charge density and kinetic energy density descriptors.

Science.gov (United States)

Jacobsen, Heiko

2009-05-01

Stalke's dilemma, stating that different chemical interpretations are obtained when one and the same density is interpreted either by means of natural bond orbital (NBO) and subsequent natural resonance theory (NRT) application or by the quantum theory of atoms in molecules (QTAIM), is reinvestigated. It is shown that within the framework of QTAIM, the question as to whether for a given molecule two atoms are bonded or not is only meaningful in the context of a well-defined reference geometry. The localized-orbital-locator (LOL) is applied to map out patterns in covalent bonding interaction, and produces results that are consistent for a variety of reference geometries. Furthermore, LOL interpretations are in accord with NBO/NRT, and assist in an interpretation in terms of covalent bonding. 2008 Wiley Periodicals, Inc.

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

Directory of Open Access Journals (Sweden)

Ahmad MH

2014-09-01

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

Full-thickness human skin explants for testing the toxicity of topically applied chemicals

International Nuclear Information System (INIS)

Nakamura, M.; Rikimaru, T.; Yano, T.; Moore, K.G.; Pula, P.J.; Schofield, B.H.; Dannenberg, A.M. Jr.

1990-01-01

This report describes a model organ-culture system for testing the toxicity of chemical substances that are topically applied to human skin. In this system, the viable keratinocytes in the full-thickness skin explants are protected by the same keratinized layer as skin remaining on the donor, and toxicity can be assessed microscopically and/or biochemically. The human skin specimens were discards from a variety of surgical procedures. They were cut into full-thickness 1.0-cm2 explants, and briefly exposed to the military vesicant sulfur mustard (SM), which was used as a model toxicant. The explants were then organ cultured in small Petri dishes for 24 h at 36 degrees C. In the 0.03-1.0% dosage range, a straight-line dose-response relationship occurred between the concentration of SM applied and the number of paranuclear vacuoles seen histologically in the epidermis. Within the same SM dosage range, there was also a proportional decrease in 14C-leucine incorporation by the explants. Thus, the number of paranuclear vacuoles reflected decreases in protein synthesis by the injured epidermal cells. The epidermis of full-thickness untreated (control) human skin explants usually remained viable for 7 d when stored at 4 degrees C in culture medium. During storage, a relatively small number of paranuclear vacuoles developed within the epidermis, but the explants were still quite satisfactory for testing SM toxicity. Incubation (for 4 or 24 h at 36 degrees C) of such control skin explants reduced (often by 50%) the small number of paranuclear vacuoles produced during 4-7 d of storage. This reduction was probably caused by autolysis of many of the vacuolated cells. Two types of paranuclear vacuoles could be identified by both light and electron microscopy: a storage type and a toxicant type. The storage type seemed to be caused by autolysis of cell components

Full-thickness human skin explants for testing the toxicity of topically applied chemicals

Energy Technology Data Exchange (ETDEWEB)

Nakamura, M.; Rikimaru, T.; Yano, T.; Moore, K.G.; Pula, P.J.; Schofield, B.H.; Dannenberg, A.M. Jr. (Johns Hopkins Univ., Baltimore, MD (USA))

1990-09-01

This report describes a model organ-culture system for testing the toxicity of chemical substances that are topically applied to human skin. In this system, the viable keratinocytes in the full-thickness skin explants are protected by the same keratinized layer as skin remaining on the donor, and toxicity can be assessed microscopically and/or biochemically. The human skin specimens were discards from a variety of surgical procedures. They were cut into full-thickness 1.0-cm2 explants, and briefly exposed to the military vesicant sulfur mustard (SM), which was used as a model toxicant. The explants were then organ cultured in small Petri dishes for 24 h at 36 degrees C. In the 0.03-1.0% dosage range, a straight-line dose-response relationship occurred between the concentration of SM applied and the number of paranuclear vacuoles seen histologically in the epidermis. Within the same SM dosage range, there was also a proportional decrease in 14C-leucine incorporation by the explants. Thus, the number of paranuclear vacuoles reflected decreases in protein synthesis by the injured epidermal cells. The epidermis of full-thickness untreated (control) human skin explants usually remained viable for 7 d when stored at 4 degrees C in culture medium. During storage, a relatively small number of paranuclear vacuoles developed within the epidermis, but the explants were still quite satisfactory for testing SM toxicity. Incubation (for 4 or 24 h at 36{degrees}C) of such control skin explants reduced (often by 50%) the small number of paranuclear vacuoles produced during 4-7 d of storage. This reduction was probably caused by autolysis of many of the vacuolated cells. Two types of paranuclear vacuoles could be identified by both light and electron microscopy: a storage type and a toxicant type. The storage type seemed to be caused by autolysis of cell components.

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)

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

International Nuclear Information System (INIS)

Satake, Shinsuke; Okamoto, Masao; Sugama, Hideo

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)

Applying incentive sensitization models to behavioral addiction

DEFF Research Database (Denmark)

Rømer Thomsen, Kristine; Fjorback, Lone; Møller, Arne

2014-01-01

The incentive sensitization theory is a promising model for understanding the mechanisms underlying drug addiction, and has received support in animal and human studies. So far the theory has not been applied to the case of behavioral addictions like Gambling Disorder, despite sharing clinical...... symptoms and underlying neurobiology. We examine the relevance of this theory for Gambling Disorder and point to predictions for future studies. The theory promises a significant contribution to the understanding of behavioral addiction and opens new avenues for treatment....

Applying thematic analysis theory to practice: a researcher's experience.

Science.gov (United States)

Tuckett, Anthony G

2005-01-01

This article describes an experience of thematic analysis. In order to answer the question 'What does analysis look like in practice?' it describes in brief how the methodology of grounded theory, the epistemology of social constructionism, and the theoretical stance of symbolic interactionism inform analysis. Additionally, analysis is examined by evidencing the systematic processes--here termed organising, coding, writing, theorising, and reading--that led the researcher to develop a final thematic schema.

Stochastic Control Theory, Nonlinear Structural Mechanics and Applied Combinatorics

Science.gov (United States)

1989-05-12

More specifically: (") x 3 PAS and Steiner triple systems; (") x 4 PAS and Steiner triple systems which can be nested; and (’) x 5 PAS and Steiner ...am Rudolf Wille CONCEPTUAL SCALING Technische Hochschule Darmstadt Abstract: Scaling of empirical data uses formal patterns to lead to a better...of Arizona Jan 18 - 22 Wille, Rudolf Technische Hochschule Darmstadt Jan 17 - 23 21 APPLICATIONS OF COMBINATORICS AND GRAPH THEORY TO THE BIOLOGICAL

Investigations in gauge theories, topological solitons and string theories

International Nuclear Information System (INIS)

1993-01-01

This is the Final Report on a supported research project on theoretical particle physics entitled ''Investigations in Gauge Theories, Topological Solitons and String Theories.'' The major theme of particle theory pursued has been within the rubric of the standard model, particularly on the interplay between symmetries and dynamics. Thus, the research has been carried out primarily in the context of gauge with or without chiral fermions and in effective chiral lagrangian field theories. The topics studied include the physical implications of abelian and non-abelian anomalies on the spectrum and possible dynamical symmetry breaking in a wide range of theories. A wide range of techniques of group theory, differential geometry and function theory have been applied to probe topological and conformal properties of quantum field theories in two and higher dimensions, the breaking of global chiral symmetries by vector-like gauge theories such as QCD,the phenomenology of a possibly strongly interacting Higgs sector within the minimal standard model, and the relevance of solitonic ideas to non-perturbative phenomena at SSC energies

Building Theory for Management Science and Practice

DEFF Research Database (Denmark)

Sanchez, Ron; Heene, Aimé

2017-01-01

In this paper we examine some fundamental epistemological issues in building theory for applied management science, by which we mean theory that can be usefully applied in a scientific approach to management research and practice. We first define and distinguish “grand theory” from “mid......-range theory” in the social and management sciences. We then elaborate and contrast epistemologies for (i) building “grand theory” intended to be applicable to all cases and contexts, and (ii) building “mid-range theory” intended to apply to specific kinds of contexts. We illustrate the epistemological...... challenges in building grand theory in management science by considering important differences in the abilities of two “grand theories” in strategic management – industry structure theory and firm resources theory – to support development of conceptually consistent models and propositions for empirical...

Applied plasma physics

International Nuclear Information System (INIS)

Anon.

1978-01-01

Applied Plasma Physics is a major sub-organizational unit of the MFE Program. It includes Fusion Plasma Theory and Experimental Plasma Research. The Fusion Plasma Theory group has the responsibility for developing theoretical-computational models in the general areas of plasma properties, equilibrium, stability, transport, and atomic physics. This group has responsibility for giving guidance to the mirror experimental program. There is a formal division of the group into theory and computational; however, in this report the efforts of the two areas are not separated since many projects have contributions from members of both. Under the Experimental Plasma Research Program, we are developing the intense, pulsed neutral-beam source (IPINS) for the generation of a reversed-field configuration on 2XIIB. We are also studying the feasibility of utilizing certain neutron-detection techniques as plasma diagnostics in the next generation of thermonuclear experiments

Conspiracy Theory

DEFF Research Database (Denmark)

Bjerg, Ole; Presskorn-Thygesen, Thomas

2017-01-01

The paper is a contribution to current debates about conspiracy theories within philosophy and cultural studies. Wittgenstein’s understanding of language is invoked to analyse the epistemological effects of designating particular questions and explanations as a ‘conspiracy theory......’. It is demonstrated how such a designation relegates these questions and explanations beyond the realm of meaningful discourse. In addition, Agamben’s concept of sovereignty is applied to explore the political effects of using the concept of conspiracy theory. The exceptional epistemological status assigned...... to alleged conspiracy theories within our prevalent paradigms of knowledge and truth is compared to the exceptional legal status assigned to individuals accused of terrorism under the War on Terror. The paper concludes by discussing the relation between conspiracy theory and ‘the paranoid style...

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.

Development and characteristics of applied ecology

OpenAIRE

Sooth, Farina

2014-01-01

Master i anvendt økologi. Evenstad 2014 The science of applied ecology is lacking a general theory and a commonly acknowledged definition. Additionally, information about the development of applied ecology over the past years, the relation to other disciplines and the importance of applied ecology in different continents are scarce. This is problematic because applied ecology is confronted with growing problems and the society demands more and more that it fulfils its promise of solving pr...

The applied philosopher-scientist: Intersections among phenomenological research, nursing science, and theory as a basis for practice aimed at facilitating boys' healing from being bullied.

Science.gov (United States)

Willis, Danny G; Grace, Pamela J

2011-01-01

This article uses an exemplar of phenomenological research of middle school boys, experiences of being bullied as applied philosophy and science to illuminate the intersection of the moral and scientific realms for theory-oriented research and practice. As a consequence, a clear foundation for advancing nursing science and envisioning innovative nursing practice with boys who experience being bullied is provided. Included is a weaving together of phenomenological perspective for research and practice, Roger's (nursing) Science of Unitary Human Beings (SUHB), and SUHB-derived middle range theories of self-transcendence and power.

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.

Covariant Noncommutative Field Theory

Energy Technology Data Exchange (ETDEWEB)

Estrada-Jimenez, S [Licenciaturas en Fisica y en Matematicas, Facultad de Ingenieria, Universidad Autonoma de Chiapas Calle 4a Ote. Nte. 1428, Tuxtla Gutierrez, Chiapas (Mexico); Garcia-Compean, H [Departamento de Fisica, Centro de Investigacion y de Estudios Avanzados del IPN P.O. Box 14-740, 07000 Mexico D.F., Mexico and Centro de Investigacion y de Estudios Avanzados del IPN, Unidad Monterrey Via del Conocimiento 201, Parque de Investigacion e Innovacion Tecnologica (PIIT) Autopista nueva al Aeropuerto km 9.5, Lote 1, Manzana 29, cp. 66600 Apodaca Nuevo Leon (Mexico); Obregon, O [Instituto de Fisica de la Universidad de Guanajuato P.O. Box E-143, 37150 Leon Gto. (Mexico); Ramirez, C [Facultad de Ciencias Fisico Matematicas, Universidad Autonoma de Puebla, P.O. Box 1364, 72000 Puebla (Mexico)

2008-07-02

The covariant approach to noncommutative field and gauge theories is revisited. In the process the formalism is applied to field theories invariant under diffeomorphisms. Local differentiable forms are defined in this context. The lagrangian and hamiltonian formalism is consistently introduced.

Covariant Noncommutative Field Theory

International Nuclear Information System (INIS)

Estrada-Jimenez, S.; Garcia-Compean, H.; Obregon, O.; Ramirez, C.

2008-01-01

The covariant approach to noncommutative field and gauge theories is revisited. In the process the formalism is applied to field theories invariant under diffeomorphisms. Local differentiable forms are defined in this context. The lagrangian and hamiltonian formalism is consistently introduced

QCD at finite isospin chemical potential

Science.gov (United States)

Brandt, Bastian B.; Endrődi, Gergely; Schmalzbauer, Sebastian

2018-03-01

We investigate the properties of QCD at finite isospin chemical potential at zero and non-zero temperatures. This theory is not affected by the sign problem and can be simulated using Monte-Carlo techniques. With increasing isospin chemical potential and temperatures below the deconfinement transition the system changes into a phase where charged pions condense, accompanied by an accumulation of low modes of the Dirac operator. The simulations are enabled by the introduction of a pionic source into the action, acting as an infrared regulator for the theory, and physical results are obtained by removing the regulator via an extrapolation. We present an update of our study concerning the associated phase diagram using 2+1 flavours of staggered fermions with physical quark masses and the comparison to Taylor expansion. We also present first results for our determination of the equation of state at finite isospin chemical potential and give an example for a cosmological application. The results can also be used to gain information about QCD at small baryon chemical potentials using reweighting with respect to the pionic source parameter and the chemical potential and we present first steps in this direction.

Applying extinction research and theory to cue-exposure addiction treatments.

Science.gov (United States)

Conklin, Cynthia A; Tiffany, Stephen T

2002-02-01

To evaluate the efficacy of cue-exposure addiction treatment and review modern animal learning research to generate recommendations for substantially enhancing the effectiveness of this treatment. Meta-analysis of cue-exposure addiction treatment outcome studies (N=9), review of animal extinction research and theory, and evaluation of whether major principles from this literature are addressed adequately in cue-exposure treatments. The meta-analytical review showed that there is no consistent evidence for the efficacy of cue-exposure treatment as currently implemented. Moreover, procedures derived from the animal learning literature that should maximize the potential of extinction training are rarely used in cue-exposure treatments. Given what is known from animal extinction theory and research about extinguishing learned behavior, it is not surprising that cue-exposure treatments so often fail. This paper reviews current animal research regarding the most salient threats to the development and maintenance of extinction, and suggests several major procedures for increasing the efficacy of cue-exposure addiction treatment.

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.

Do People Use Their Implicit Theories of Creativity as General Theories?

Science.gov (United States)

Lee, Hong; Kim, Jungsik; Ryu, Yeonjae; Song, Seokjong

2015-01-01

This study examines whether people use the general implicit theories of creativity or not when applying them to themselves and others. On the basis of the actor-observer asymmetry theory, the authors propose that conception of creativity would be differently constructed depending on the targets of attention: general, self, and other. Three studies…

Stability fields of smectites and illites as a function of temperature and chemical composition

International Nuclear Information System (INIS)

Tardy, Y.; Duplay, J.; Fritz, B.; Strasbourg-1 Univ., 67

1987-04-01

A thermodynamic ideal solid solution analogue is proposed which accounts the correlations which clearly reflect the temperatures at which the nonmineralic population are supposed to have been formed. The solid solution is considered, at a particle scale, as an ideal mixture of individual layers, weakly bent each to the next. Each layer presents the chemical composition of a given end member, so that the proportions of the different end members change from one particle to another. Considering one particle of a given chemical composition, the multipole solid solution theory allows to calculate the wheighted contributions of each end member into the ideal clay solid solution along with the chemical composition of the aqueous solutions in equilibrium with the considered particle in its independent microenvironment. This model is able to predict the nature of the chemical correlations which are expected, at a given temperature, within a given population. This model is also applied to the prediction of the temperature required for the conversion of smectite into illite during the burial diagenesis. (orig./HP)

In silico toxicology: comprehensive benchmarking of multi-label classification methods applied to chemical toxicity data

KAUST Repository

Raies, Arwa B.

2017-12-05

One goal of toxicity testing, among others, is identifying harmful effects of chemicals. Given the high demand for toxicity tests, it is necessary to conduct these tests for multiple toxicity endpoints for the same compound. Current computational toxicology methods aim at developing models mainly to predict a single toxicity endpoint. When chemicals cause several toxicity effects, one model is generated to predict toxicity for each endpoint, which can be labor and computationally intensive when the number of toxicity endpoints is large. Additionally, this approach does not take into consideration possible correlation between the endpoints. Therefore, there has been a recent shift in computational toxicity studies toward generating predictive models able to predict several toxicity endpoints by utilizing correlations between these endpoints. Applying such correlations jointly with compounds\\' features may improve model\\'s performance and reduce the number of required models. This can be achieved through multi-label classification methods. These methods have not undergone comprehensive benchmarking in the domain of predictive toxicology. Therefore, we performed extensive benchmarking and analysis of over 19,000 multi-label classification models generated using combinations of the state-of-the-art methods. The methods have been evaluated from different perspectives using various metrics to assess their effectiveness. We were able to illustrate variability in the performance of the methods under several conditions. This review will help researchers to select the most suitable method for the problem at hand and provide a baseline for evaluating new approaches. Based on this analysis, we provided recommendations for potential future directions in this area.

In silico toxicology: comprehensive benchmarking of multi-label classification methods applied to chemical toxicity data

KAUST Repository

Raies, Arwa B.; Bajic, Vladimir B.

2017-01-01

One goal of toxicity testing, among others, is identifying harmful effects of chemicals. Given the high demand for toxicity tests, it is necessary to conduct these tests for multiple toxicity endpoints for the same compound. Current computational toxicology methods aim at developing models mainly to predict a single toxicity endpoint. When chemicals cause several toxicity effects, one model is generated to predict toxicity for each endpoint, which can be labor and computationally intensive when the number of toxicity endpoints is large. Additionally, this approach does not take into consideration possible correlation between the endpoints. Therefore, there has been a recent shift in computational toxicity studies toward generating predictive models able to predict several toxicity endpoints by utilizing correlations between these endpoints. Applying such correlations jointly with compounds' features may improve model's performance and reduce the number of required models. This can be achieved through multi-label classification methods. These methods have not undergone comprehensive benchmarking in the domain of predictive toxicology. Therefore, we performed extensive benchmarking and analysis of over 19,000 multi-label classification models generated using combinations of the state-of-the-art methods. The methods have been evaluated from different perspectives using various metrics to assess their effectiveness. We were able to illustrate variability in the performance of the methods under several conditions. This review will help researchers to select the most suitable method for the problem at hand and provide a baseline for evaluating new approaches. Based on this analysis, we provided recommendations for potential future directions in this area.

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

International Nuclear Information System (INIS)

Martins, M.J.

1986-01-01

It is shown that the Froehlich's hamiltonian in one spatial dimension is identical to that of an exactly solvable field Theory. The spectrum of the theory is computed. A critical coupling is found above which the system becomes unstable, indicating a superconducting transition. It is also proposed and investigated a renormalizable relativistic field theory model in two space-time dimensions, with quartic self-interaction among N species of fermions, which undergoes dynamical generation of a superconducting gap and is asymptotically free. A finite temperature is introduced and, for N -> ∞ a critical value T c is found above which the gap vanishes. (author)

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.

Evolutionary game theory and organizational ecology: The case of resource-partitioning theory

OpenAIRE

ZHOU, Chaohong; VAN WITTELOOSTUIJN, Arjen

2009-01-01

Abstract: In this paper, we construct a mathematical model that applies tools from evolutionary game theory to issues in organizational ecology. Evolutionary game theory shares the key feature of mathematical rigor with the industrial organization tradition, but is similar to organizational ecology by emphasizing evolutionary dynamics. Evolutionary game theory may well be a complementary modeling tool for the analytical study of organizational ecology issues, next to formal logic, standard ga...

Modeling Pore-Scale Oil-Gas Systems Using Gradient Theory with Peng-Robinson Equation of State

KAUST Repository

Fan, Xiaolin

2016-06-01

This research addresses a sequential convex splitting method for numerical simulation of multicomponent two-phase fluids mixture in a single-pore at constant temperature, which is modeled by the gradient theory with Peng-Robinson equation of state. The gradient theory of thermodynamics and variational calculus are utilized to obtain a system of chemical equilibrium equations which are transformed into a transient system as a numerical strategy on which the numerical scheme is based. The proposed numerical algorithm avoids computing Hessian matrix arising from the second-order derivative of homogeneous contribution of free energy; it is also quite robust. This scheme is proved to be unconditionally component-wise energy stable. The Raviart-Thomas mixed finite element method is applied to spatial discretization.

Modeling Pore-Scale Oil-Gas Systems Using Gradient Theory with Peng-Robinson Equation of State

KAUST Repository

Fan, Xiaolin; Kou, Jisheng; Qiao, Zhonghua; Sun, Shuyu

2016-01-01

This research addresses a sequential convex splitting method for numerical simulation of multicomponent two-phase fluids mixture in a single-pore at constant temperature, which is modeled by the gradient theory with Peng-Robinson equation of state. The gradient theory of thermodynamics and variational calculus are utilized to obtain a system of chemical equilibrium equations which are transformed into a transient system as a numerical strategy on which the numerical scheme is based. The proposed numerical algorithm avoids computing Hessian matrix arising from the second-order derivative of homogeneous contribution of free energy; it is also quite robust. This scheme is proved to be unconditionally component-wise energy stable. The Raviart-Thomas mixed finite element method is applied to spatial discretization.

The self-determination theory applied in the analysis of motivation and academic performance of accounting students in a brazilian public university

OpenAIRE

Marina Salgado Borges; Gilberto José Miranda; Sheizi Calheira Freitas

2017-01-01

The aim of this study was analyzing the relations between academic performance and motivation of Accounting students in a Brazilian public university based on Self-determination Theory. Methodologically, in order to reach that, structured questionnaires were applied in classrooms with the Brazilian version of the Academic Motivation Scale (AMS), in a sample of 316 students enrolled from second to tenth periods of that course, equivalent to 37.2% of the total number of students. Data were anal...

Real-time simulation of electric motors. Applying software and control theory; Echtzeit-Simulation von E-Maschinen. Regelungstechnik im Hybridantrieb

Energy Technology Data Exchange (ETDEWEB)

Werner, Joerg; Tauber, Hermann [Silver-Atena, Muenchen (Germany)

2010-02-15

Developments in the electric drive-train have the highest priority, but all the same proven development methods are not consequently applied. For example the simulation of the hybrid drive-train excludes the e-motor and its system environment such as the corresponding controllers. ''Too complex and too much effort'', is the justification. Silver-Atena produces a proof of the contrary and achieves with a real-time simulation of an electric machine using the Hardware-in-the-loop technique more precise system verifications. Despite the undoubtedly high complexity Software- and Control-Theory engineers can thus work more efficiently. (orig.)

Relativistic theory of tidal Love numbers

International Nuclear Information System (INIS)

Binnington, Taylor; Poisson, Eric

2009-01-01

In Newtonian gravitational theory, a tidal Love number relates the mass multipole moment created by tidal forces on a spherical body to the applied tidal field. The Love number is dimensionless, and it encodes information about the body's internal structure. We present a relativistic theory of Love numbers, which applies to compact bodies with strong internal gravities; the theory extends and completes a recent work by Flanagan and Hinderer, which revealed that the tidal Love number of a neutron star can be measured by Earth-based gravitational-wave detectors. We consider a spherical body deformed by an external tidal field, and provide precise and meaningful definitions for electric-type and magnetic-type Love numbers; and these are computed for polytropic equations of state. The theory applies to black holes as well, and we find that the relativistic Love numbers of a nonrotating black hole are all zero.

Basics of thermal field theory a tutorial on perturbative computations

CERN Document Server

Laine, Mikko

2016-01-01

This book presents thermal field theory techniques, which can be applied in both cosmology and the theoretical description of the QCD plasma generated in heavy-ion collision experiments. It focuses on gauge interactions (whether weak or strong), which are essential in both contexts. As well as the many differences in the physics questions posed and in the microscopic forces playing a central role, the authors also explain the similarities and the techniques, such as the resummations, that are needed for developing a formally consistent perturbative expansion. The formalism is developed step by step, starting from quantum mechanics; introducing scalar, fermionic and gauge fields; describing the issues of infrared divergences; resummations and effective field theories; and incorporating systems with finite chemical potentials. With this machinery in place, the important class of real-time (dynamic) observables is treated in some detail. This is followed by an overview of a number of applications, ranging from t...

Isotropic damage model and serial/parallel mix theory applied to nonlinear analysis of ferrocement thin walls. Experimental and numerical analysis

Directory of Open Access Journals (Sweden)

Jairo A. Paredes

2016-01-01

Full Text Available Ferrocement thin walls are the structural elements that comprise the earthquake resistant system of dwellings built with this material. This article presents the results drawn from an experimental campaign carried out over full-scale precast ferrocement thin walls that were assessed under lateral static loading conditions. The tests allowed the identification of structural parameters and the evaluation of the performance of the walls under static loading conditions. Additionally, an isotropic damage model for modelling the mortar was applied, as well as the classic elasto-plastic theory for modelling the meshes and reinforcing bars. The ferrocement is considered as a composite material, thus the serial/parallel mix theory is used for modelling its mechanical behavior. In this work a methodology for the numerical analysis that allows modeling the nonlinear behavior exhibited by ferrocement walls under static loading conditions, as well as their potential use in earthquake resistant design, is proposed.

Applied plasma physics

International Nuclear Information System (INIS)

Anon.

1979-01-01

Applied Plasma Physics is a major sub-organizational unit of the Magnetic Fusion Energy (MFE) Program. It includes Fusion Plasma Theory and Experimental Plasma Research. The Fusion Plasma Theory group has the responsibility for developing theoretical-computational models in the general areas of plasma properties, equilibrium, stability, transport, and atomic physics. This group has responsibility for giving guidance to the mirror experimental program. There is a formal division of the group into theory and computational; however, in this report the efforts of the two areas are not separated since many projects have contributions from members of both. Under the Experimental Plasma Research Program we are developing a neutral-beam source, the intense, pulsed ion-neutral source (IPINS), for the generation of a reversed-field configuration on 2XIIB. We are also studying the feasibility of using certain neutron-detection techniques as plasma diagnostics in the next generation of thermonuclear experiments

Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory

Science.gov (United States)

Jia, Weile; Lin, Lin

2017-10-01

Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper, we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

Multiple chemical sensitivity, en veldefineret lidelse?

DEFF Research Database (Denmark)

Kolstad, Henrik A.; Silberschmidt, Martin; Nielsen, Jesper Bo

2006-01-01

, even though a number of theories have been proposed. The authors of this review conclude that this is a functional condition. These patients need information and treatment in accordance with this fact. Instead of being advised how to avoid exposure to chemicals, they should be properly trained...... in appropriate confrontation with the chemicals encountered in everyday life....

Power Load Prediction Based on Fractal Theory

OpenAIRE

Jian-Kai, Liang; Cattani, Carlo; Wan-Qing, Song

2015-01-01

The basic theories of load forecasting on the power system are summarized. Fractal theory, which is a new algorithm applied to load forecasting, is introduced. Based on the fractal dimension and fractal interpolation function theories, the correlation algorithms are applied to the model of short-term load forecasting. According to the process of load forecasting, the steps of every process are designed, including load data preprocessing, similar day selecting, short-term load forecasting, and...