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Sample records for dissymmetry combining theory

  1. Louis Pasteur, language, and molecular chirality. I. Background and dissymmetry.

    PubMed

    Gal, Joseph

    2011-01-01

    Louis Pasteur resolved sodium ammonium (±)-tartrate in 1848, thereby discovering molecular chirality. Although hindered by the primitive state of organic chemistry, he introduced new terminology and nomenclature for his new science of molecular and crystal chirality. He was well prepared for this task by his rigorous education and innate abilities, and his linguistic achievements eventually earned him membership in the supreme institution for the French language, the Académie française. Dissymmetry had been in use in French from the early 1820s for disruption or absence of symmetry or for dissimilarity or difference in appearance between two objects, and Pasteur initially used it in the latter connotation, without any reference to handedness or enantiomorphism. Soon, however, he adopted it in the meaning of chirality. Asymmetry had been in use in French since 1691 but Pasteur ignored it in favor of dissymmetry. The two terms are not synonymous but it is not clear whether Pasteur recognized this difference in choosing the former over the latter. However, much of the literature mistranslates his dissymmetry as asymmetry. Twenty years before Pasteur the British polymath John Herschel proposed that optical rotation in the noncrystalline state is due to the "unsymmetrical" [his term] nature of the molecules and later used dissymmetrical for handed. Chirality, coined by Lord Kelvin in 1894 and introduced into chemistry by Mislow in 1962, has nearly completely replaced dissymmetry in the meaning of handedness, but the use of dissymmetry continues today in other contexts for lack of symmetry, reduction of symmetry, or dissimilarity.

  2. Chiral quantum supercrystals with total dissymmetry of optical response

    NASA Astrophysics Data System (ADS)

    Baimuratov, Anvar S.; Gun’Ko, Yurii K.; Baranov, Alexander V.; Fedorov, Anatoly V.; Rukhlenko, Ivan D.

    2016-03-01

    Since chiral nanoparticles are much smaller than the optical wavelength, their enantiomers show little difference in the interaction with circularly polarized light. This scale mismatch makes the enhancement of enantioselectivity in optical excitation of nanoobjects a fundamental challenge in modern nanophotonics. Here we demonstrate that a strong dissymmetry of optical response from achiral nanoobjects can be achieved through their arrangement into chiral superstructures with the length scale comparable to the optical wavelength. This concept is illustrated by the example of the simple helix supercrystal made of semiconductor quantum dots. We show that this supercrystal almost fully absorbs light with one circular polarization and does not absorb the other. The giant circular dichroism of the supercrystal comes from the formation of chiral bright excitons, which are the optically active collective excitations of the entire supercrystal. Owing to the recent advances in assembly and self-organization of nanocrystals in large superparticle structures, the proposed principle of enantioselectivity enhancement has great potential of benefiting various chiral and analytical methods, which are used in biophysics, chemistry, and pharmaceutical science.

  3. Circularly Polarized Phosphorescent Electroluminescence with a High Dissymmetry Factor from PHOLEDs Based on a Platinahelicene.

    PubMed

    Brandt, Jochen R; Wang, Xuhua; Yang, Ying; Campbell, Alasdair J; Fuchter, Matthew J

    2016-08-10

    Circularly polarized (CP) light is of interest in areas such as quantum optical computing, optical spintronics, biomedicine, and high efficiency displays. Direct emission of CP light from organic light-emitting diodes (OLEDs) has been a focus of research as it has the immediate application of increasing efficiency and simplifying device architecture in OLED based displays. High dissymmetry (gEL) factor values have been reported for devices employing fluorescent polymers, but these CP-OLEDs are limited in their ultimate efficiencies by the type of emissive electronic transitions involved. In contrast, phosphorescent OLEDs (PHOLEDs) can emit light from triplet excited states and can therefore achieve very high efficiencies. However, CP-PHOLEDs are significantly understudied, and the two previous reports suffered from very low brightness or gEL values. Here, we use a platinahelicene complex to construct a CP-PHOLED that achieves both a display level brightness and a high gEL factor. The dissymmetry of CP emission reached with this proof-of-concept single-layer helicene-based device is sufficient to provide real-world benefits over nonpolarized emission and paves the way toward chiral metal complex-based CP-PHOLED displays. PMID:27434383

  4. A combinational theory for maintenance of sex

    PubMed Central

    Hörandl, E

    2010-01-01

    Sexual reproduction implies high costs, but it is difficult to give evidence for evolutionary advantages that would explain the predominance of meiotic sex in eukaryotes. A combinational theory discussing evolution, maintenance and loss of sex may resolve the problem. The main function of sex is the restoration of DNA and consequently a higher quality of offspring. Recombination at meiosis evolved, perhaps, as a repair mechanism of DNA strand damages. This mechanism is most efficient for DNA restoration in multicellular eukaryotes, because the initial cell starts with a re-optimized genome, which is passed to all the daughter cells. Meiosis acts also as creator of variation in haploid stages, in which selection can purge most efficiently deleterious mutations. A prolonged diploid phase buffers the effects of deleterious recessive alleles as well as epigenetic defects and is thus optimal for prolonged growth periods. For complex multicellular organisms, the main advantage of sexuality is thus the alternation of diploid and haploid stages, combining advantages of both. A loss of sex is constrained by several, partly group-specific, developmental features. Hybridization may trigger shifts from sexual to asexual reproduction, but crossing barriers of the parental sexual species limit this process. For the concerted break-up of meiosis-outcrossing cycles plus silencing of secondary features, various group-specific changes in the regulatory system may be required. An establishment of asexuals requires special functional modifications and environmental opportunities. Costs for maintenance of meiotic sex are consequently lower than a shift to asexual reproduction. PMID:19623209

  5. Combination or Differentiation? Two theories of processing order in classification.

    PubMed

    Wills, Andy J; Inkster, Angus B; Milton, Fraser

    2015-08-01

    Does cognition begin with an undifferentiated stimulus whole, which can be divided into distinct attributes if time and cognitive resources allow (Differentiation Theory)? Or does it begin with the attributes, which are combined if time and cognitive resources allow (Combination Theory)? Across psychology, use of the terms analytic and non-analytic imply that Differentiation Theory is correct-if cognition begins with the attributes, then synthesis, rather than analysis, is the more appropriate chemical analogy. We re-examined four classic studies of the effects of time pressure, incidental training, and concurrent load on classification and category learning (Kemler Nelson, 1984; Smith & Kemler Nelson, 1984; Smith & Shapiro, 1989; Ward, 1983). These studies are typically interpreted as supporting Differentiation Theory over Combination Theory, while more recent work in classification (Milton et al., 2008, et seq.) supports the opposite conclusion. Across seven experiments, replication and re-analysis of the four classic studies revealed that they do not support Differentiation Theory over Combination Theory-two experiments support Combination Theory over Differentiation Theory, and the remainder are compatible with both accounts. We conclude that Combination Theory provides a parsimonious account of both classic and more recent work in this area. The presented data do not require Differentiation Theory, nor a Combination-Differentiation hybrid account.

  6. Combined theory of reflectance and emittance spectroscopy

    NASA Technical Reports Server (NTRS)

    Hapke, Bruce

    1995-01-01

    The theory in which either or both reflected sunlight and thermally emitted radiation contribute to the power received by a detector viewing a particulate medium, such as a powder in the laboratory or a planetary regolith, is considered theoretically. This theory is of considerable interest for the interpretation of data from field or spacecraft instruments that are sensitive to the near-infrared region of the spectrum, such as NIMS (near-infrared mapping spectrometer) and VIMS (visual and infrared mapping spectrometer), as well as thermal infrared detectors.

  7. Combining Molecular Dynamics and Density Functional Theory

    NASA Astrophysics Data System (ADS)

    Kaxiras, Efthimios

    2015-03-01

    The time evolution of a system consisting of electrons and ions is often treated in the Born-Oppenheimer approximation, with electrons in their instantaneous ground state. This approach cannot capture many interesting processes that involved excitation of electrons and its effects on the coupled electron-ion dynamics. The time scale needed to accurately resolve the evolution of electron dynamics is atto-seconds. This poses a challenge to the simulation of important chemical processes that typically take place on time scales of pico-seconds and beyond, such as reactions at surfaces and charge transport in macromolecules. We will present a methodology based on time-dependent density functional theory for electrons, and classical (Ehrenfest) dynamics for the ions, that successfully captures such processes. We will give a review of key features of the method and several applications. These illustrate how the atomic and electronic structure evolution unravels the elementary steps that constitute a chemical reaction. In collaboration with: G. Kolesov, D. Vinichenko, G. Tritsaris, C.M. Friend, Departments of Physics and of Chemistry and Chemical Biology.

  8. Quantum and concept combination, entangled measurements, and prototype theory.

    PubMed

    Aerts, Diederik

    2014-01-01

    We analyze the meaning of the violation of the marginal probability law for situations of correlation measurements where entanglement is identified. We show that for quantum theory applied to the cognitive realm such a violation does not lead to the type of problems commonly believed to occur in situations of quantum theory applied to the physical realm. We briefly situate our quantum approach for modeling concepts and their combinations with respect to the notions of "extension" and "intension" in theories of meaning, and in existing concept theories.

  9. Combination of Evidence in Dempster-Shafer Theory

    SciTech Connect

    SENTZ, KARI; FERSON, SCOTT

    2002-04-01

    Dempster-Shafer theory offers an alternative to traditional probabilistic theory for the mathematical representation of uncertainty. The significant innovation of this framework is that it allows for the allocation of a probability mass to sets or intervals. Dempster-Shafer theory does not require an assumption regarding the probability of the individual constituents of the set or interval. This is a potentially valuable tool for the evaluation of risk and reliability in engineering applications when it is not possible to obtain a precise measurement from experiments, or when knowledge is obtained from expert elicitation. An important aspect of this theory is the combination of evidence obtained from multiple sources and the modeling of conflict between them. This report surveys a number of possible combination rules for Dempster-Shafer structures and provides examples of the implementation of these rules for discrete and interval-valued data.

  10. A Reanalysis of the CARIN Theory of Conceptual Combination

    ERIC Educational Resources Information Center

    Maguire, Phil; Devereux, Barry; Costello, Fintan; Cater, Arthur

    2007-01-01

    The competition among relations in nominals (CARIN) theory of conceptual combination (C. L. Gagne & E. J. Shoben, 1997) proposes that people interpret nominal compounds by selecting a relation from a pool of competing alternatives and that relation availability is influenced by the frequency with which relations have been previously associated…

  11. Evidence Combination From an Evolutionary Game Theory Perspective.

    PubMed

    Deng, Xinyang; Han, Deqiang; Dezert, Jean; Deng, Yong; Shyr, Yu

    2016-09-01

    Dempster-Shafer evidence theory is a primary methodology for multisource information fusion because it is good at dealing with uncertain information. This theory provides a Dempster's rule of combination to synthesize multiple evidences from various information sources. However, in some cases, counter-intuitive results may be obtained based on that combination rule. Numerous new or improved methods have been proposed to suppress these counter-intuitive results based on perspectives, such as minimizing the information loss or deviation. Inspired by evolutionary game theory, this paper considers a biological and evolutionary perspective to study the combination of evidences. An evolutionary combination rule (ECR) is proposed to help find the most biologically supported proposition in a multievidence system. Within the proposed ECR, we develop a Jaccard matrix game to formalize the interaction between propositions in evidences, and utilize the replicator dynamics to mimick the evolution of propositions. Experimental results show that the proposed ECR can effectively suppress the counter-intuitive behaviors appeared in typical paradoxes of evidence theory, compared with many existing methods. Properties of the ECR, such as solution's stability and convergence, have been mathematically proved as well.

  12. Combining density-functional theory and density-matrix-functional theory

    SciTech Connect

    Rohr, Daniel R.; Pernal, Katarzyna; Toulouse, Julien

    2010-11-15

    We combine density-functional theory with density-matrix-functional theory to draw the best from both worlds. This is achieved by range separation of the electronic interaction which permits one to rigorously combine a short-range density functional with a long-range density-matrix functional. The short-range density functional is approximated by the short-range version of the Perdew-Burke-Ernzerhof functional (srPBE). The long-range density-matrix functional is approximated by the long-range version of the Buijse-Baerends functional (lrBB). The obtained srPBE+lrBB method accurately describes both the static and dynamic electron correlation at a computational cost similar to that of standard density-functional approximations. This is shown for the dissociation curves of the H{sub 2}, LiH, BH, and HF molecules.

  13. An improved exceedance theory for combined random stresses

    NASA Technical Reports Server (NTRS)

    Lester, H. C.

    1974-01-01

    An extension is presented of Rice's classic solution for the exceedances of a constant level by a single random process to its counterpart for an n-dimensional vector process. An interaction boundary, analogous to the constant level considered by Rice for the one-dimensional case, is assumed in the form of a hypersurface. The theory for the numbers of boundary exceedances is developed by using a joint statistical approach which fully accounts for all cross-correlation effects. An exact expression is derived for the n-dimensional exceedance density function, which is valid for an arbitrary interaction boundary. For application to biaxial states of combined random stress, the general theory is reduced to the two-dimensional case. An elliptical stress interaction boundary is assumed and the exact expression for the density function is presented. The equations are expressed in a format which facilitates calculating the exceedances by numerically evaluating a line integral. The behavior of the density function for the two-dimensional case is briefly discussed.

  14. Correlation effects in the theory of combined Doppler and pressure broadening. I - Classical theory

    NASA Technical Reports Server (NTRS)

    Ward, J.; Cooper, J.; Smith, E. W.

    1974-01-01

    An investigation is conducted of the combined effects of radiator-perturber collisions and radiator translational motion in the context of foreign gas broadening of optical transitions in neutral radiators. Questions concerning the speed-dependent collision frequency are considered and aspects of general theory are explored, taking into account the correlation function, the ensemble average, and the kinetic equation formalism. An elementary solution is discussed along with a one-perturber approximation, inverse power law model calculations, and a comparison with the Voigt profile.

  15. Learning to nurse: combining simulation with key theory.

    PubMed

    Bevan, Ann L; Joy, Rosalyn; Keeley, Sarah; Brown, Petra

    Following a recent Nursing and Midwifery Council revalidation of a university undergraduate nursing programme, simulation skills sessions and anatomy and physiology theory were integrated into one unit (module). This was done in order to integrate the basis for patient assessment and care provision with the anatomical and physiological theory and thereby enhance student learning and nursing practice. Students evaluated the new unit well and valued the close link between theory and practice simulation. Improvements were seen in the simulation skills sessions as students were better able to apply their underlying theory to their actions. Learning was enhanced as both simulation and theory were seen as more meaningful to practice and patient care.

  16. [A proposal to combine Roy's conceptual framework with crisis theory].

    PubMed

    Luis, M V

    1990-04-01

    It is reported the crisis theory framework's and is proposed its linkage with the Callista Roy conceptual Model. The aim is to provide the nurse with an instrumental and theoretical framework of the knowledge of the person in crisis intervention. In this proposition is still suggested, a guide to nursing care. It is derived of both theories and exemplified by the author trough practice application.

  17. School Psychology Research: Combining Ecological Theory and Prevention Science

    ERIC Educational Resources Information Center

    Burns, Matthew K.

    2011-01-01

    The current article comments on the importance of theoretical implications within school psychological research, and proposes that ecological theory and prevention science could provide the conceptual framework for school psychology research and practice. Articles published in "School Psychology Review" should at least discuss potential…

  18. Hegemonic masculinity: combining theory and practice in gender interventions

    PubMed Central

    Jewkes, Rachel; Morrell, Robert; Hearn, Jeff; Lundqvist, Emma; Blackbeard, David; Lindegger, Graham; Quayle, Michael; Sikweyiya, Yandisa; Gottzén, Lucas

    2015-01-01

    The concept of hegemonic masculinity has been used in gender studies since the early-1980s to explain men’s power over women. Stressing the legitimating power of consent (rather than crude physical or political power to ensure submission), it has been used to explain men’s health behaviours and the use of violence. Gender activists and others seeking to change men’s relations with women have mobilised the concept of hegemonic masculinity in interventions, but the links between gender theory and activism have often not been explored. The translation of ‘hegemonic masculinity’ into interventions is little examined. We show how, in South Africa and Sweden, the concept has been used to inform theoretically-based gender interventions and to ensure that men are brought into broader social efforts to build gender equity. We discuss the practical translational challenges of using gender theory broadly, and hegemonic masculinity in particular, in a Swedish case study, of the intervention Machofabriken [The Macho Factory], and illustrate how the concept is brought to life in this activist work with men. The concept has considerable practical application in developing a sustainable praxis of theoretically grounded interventions that are more likely to have enduring effect, but evaluating broader societal change in hegemonic masculinity remains an enduring challenge. PMID:26680535

  19. Hegemonic masculinity: combining theory and practice in gender interventions.

    PubMed

    Jewkes, Rachel; Morrell, Robert; Hearn, Jeff; Lundqvist, Emma; Blackbeard, David; Lindegger, Graham; Quayle, Michael; Sikweyiya, Yandisa; Gottzén, Lucas

    2015-01-01

    The concept of hegemonic masculinity has been used in gender studies since the early-1980s to explain men's power over women. Stressing the legitimating power of consent (rather than crude physical or political power to ensure submission), it has been used to explain men's health behaviours and the use of violence. Gender activists and others seeking to change men's relations with women have mobilised the concept of hegemonic masculinity in interventions, but the links between gender theory and activism have often not been explored. The translation of 'hegemonic masculinity' into interventions is little examined. We show how, in South Africa and Sweden, the concept has been used to inform theoretically-based gender interventions and to ensure that men are brought into broader social efforts to build gender equity. We discuss the practical translational challenges of using gender theory broadly, and hegemonic masculinity in particular, in a Swedish case study, of the intervention Machofabriken [The Macho Factory], and illustrate how the concept is brought to life in this activist work with men. The concept has considerable practical application in developing a sustainable praxis of theoretically grounded interventions that are more likely to have enduring effect, but evaluating broader societal change in hegemonic masculinity remains an enduring challenge.

  20. Hegemonic masculinity: combining theory and practice in gender interventions.

    PubMed

    Jewkes, Rachel; Morrell, Robert; Hearn, Jeff; Lundqvist, Emma; Blackbeard, David; Lindegger, Graham; Quayle, Michael; Sikweyiya, Yandisa; Gottzén, Lucas

    2015-01-01

    The concept of hegemonic masculinity has been used in gender studies since the early-1980s to explain men's power over women. Stressing the legitimating power of consent (rather than crude physical or political power to ensure submission), it has been used to explain men's health behaviours and the use of violence. Gender activists and others seeking to change men's relations with women have mobilised the concept of hegemonic masculinity in interventions, but the links between gender theory and activism have often not been explored. The translation of 'hegemonic masculinity' into interventions is little examined. We show how, in South Africa and Sweden, the concept has been used to inform theoretically-based gender interventions and to ensure that men are brought into broader social efforts to build gender equity. We discuss the practical translational challenges of using gender theory broadly, and hegemonic masculinity in particular, in a Swedish case study, of the intervention Machofabriken [The Macho Factory], and illustrate how the concept is brought to life in this activist work with men. The concept has considerable practical application in developing a sustainable praxis of theoretically grounded interventions that are more likely to have enduring effect, but evaluating broader societal change in hegemonic masculinity remains an enduring challenge. PMID:26680535

  1. Cycloalkyl-based unsymmetrical unsaturated (U₂)-NHC ligands: flexibility and dissymmetry in ruthenium-catalysed olefin metathesis.

    PubMed

    Rouen, Mathieu; Borré, Etienne; Falivene, Laura; Toupet, Loic; Berthod, Mikaël; Cavallo, Luigi; Olivier-Bourbigou, Hélène; Mauduit, Marc

    2014-05-21

    Air-stable Ru-indenylidene and Hoveyda-type complexes bearing new unsymmetrical unsaturated N-heterocyclic carbene (U2-NHC) ligands combining a mesityl unit and a flexible cycloalkyl moiety as N-substituents were synthesised. Structural features, chemical stabilities and catalytic profiles in olefin metathesis of this new library of cycloalkyl-based U2-NHC Ru complexes were studied and compared with their unsymmetrical saturated NHC-Ru homologues as well as a set of commercially available Ru-catalysts bearing either symmetrical SIMes or IMes NHC ligands. PMID:24647372

  2. Cycloalkyl-based unsymmetrical unsaturated (U₂)-NHC ligands: flexibility and dissymmetry in ruthenium-catalysed olefin metathesis.

    PubMed

    Rouen, Mathieu; Borré, Etienne; Falivene, Laura; Toupet, Loic; Berthod, Mikaël; Cavallo, Luigi; Olivier-Bourbigou, Hélène; Mauduit, Marc

    2014-05-21

    Air-stable Ru-indenylidene and Hoveyda-type complexes bearing new unsymmetrical unsaturated N-heterocyclic carbene (U2-NHC) ligands combining a mesityl unit and a flexible cycloalkyl moiety as N-substituents were synthesised. Structural features, chemical stabilities and catalytic profiles in olefin metathesis of this new library of cycloalkyl-based U2-NHC Ru complexes were studied and compared with their unsymmetrical saturated NHC-Ru homologues as well as a set of commercially available Ru-catalysts bearing either symmetrical SIMes or IMes NHC ligands.

  3. Literacity: A multimedia adult literacy package combining NASA technology, recursive ID theory, and authentic instruction theory

    NASA Technical Reports Server (NTRS)

    Willis, Jerry; Willis, Dee Anna; Walsh, Clare; Stephens, Elizabeth; Murphy, Timothy; Price, Jerry; Stevens, William; Jackson, Kevin; Villareal, James A.; Way, Bob

    1994-01-01

    An important part of NASA's mission involves the secondary application of its technologies in the public and private sectors. One current application under development is LiteraCity, a simulation-based instructional package for adults who do not have functional reading skills. Using fuzzy logic routines and other technologies developed by NASA's Information Systems Directorate and hypermedia sound, graphics, and animation technologies the project attempts to overcome the limited impact of adult literacy assessment and instruction by involving the adult in an interactive simulation of real-life literacy activities. The project uses a recursive instructional development model and authentic instruction theory. This paper describes one component of a project to design, develop, and produce a series of computer-based, multimedia instructional packages. The packages are being developed for use in adult literacy programs, particularly in correctional education centers. They use the concepts of authentic instruction and authentic assessment to guide development. All the packages to be developed are instructional simulations. The first is a simulation of 'finding a friend a job.'

  4. Combined experiment and theory approach in surface chemistry: Stairway to heaven?

    NASA Astrophysics Data System (ADS)

    Exner, Kai S.; Heß, Franziska; Over, Herbert; Seitsonen, Ari Paavo

    2015-10-01

    In this perspective we discuss how an intimate interaction of experiments with theory is able to deepen our insight into the catalytic reaction system on the molecular level. This strategy is illustrated by discussing various examples from our own research of surface chemistry and model catalysis. The particular examples were carefully chosen to balance the specific strength of both approaches - theory and experiment - and emphasize the benefit of this combined approach. We start with the determination of complex surface structures, where diffraction techniques in combination with theory are clear-cut. The promoter action of alkali metals in heterogeneous catalysis is rationalized with theory and experiment for the case of CO coadsorption. Predictive power of theory is limited as demonstrated with the apparent activity of chlorinated TiO2(110) in the oxidation of HCl: Even if we know all elementary reaction steps of a catalytic reaction mechanism, the overall kinetics may remain elusive and require the application kinetic Monte Carlo simulations. Catalysts are not always stable under reaction conditions and may chemically transform as discussed for the CO oxidation reaction over ruthenium. Under oxidizing reaction conditions ruthenium transforms into RuO2, a process which is hardly understood on the molecular level. Lastly we focus on electrochemical reactions. Here theory is clearly ahead since spectroscopic methods are not available to resolve the processes at the electrode surface.

  5. Atomic Theory and Multiple Combining Proportions: The Search for Whole Number Ratios.

    PubMed

    Usselman, Melvyn C; Brown, Todd A

    2015-04-01

    John Dalton's atomic theory, with its postulate of compound formation through atom-to-atom combination, brought a new perspective to weight relationships in chemical reactions. A presumed one-to-one combination of atoms A and B to form a simple compound AB allowed Dalton to construct his first table of relative atomic weights from literature analyses of appropriate binary compounds. For such simple binary compounds, the atomic theory had little advantages over affinity theory as an explanation of fixed proportions by weight. For ternary compounds of the form AB2, however, atomic theory made quantitative predictions that were not deducible from affinity theory. Atomic theory required that the weight of B in the compound AB2 be exactly twice that in the compound AB. Dalton, Thomas Thomson and William Hyde Wollaston all published within a few years of each other experimental data that claimed to give the predicted results with the required accuracy. There are nonetheless several experimental barriers to obtaining the desired integral multiple proportions. In this paper I will discuss replication experiments which demonstrate that only Wollaston's results are experimentally reliable. It is likely that such replicability explains why Wollaston's experiments were so influential.

  6. Atomic Theory and Multiple Combining Proportions: The Search for Whole Number Ratios.

    PubMed

    Usselman, Melvyn C; Brown, Todd A

    2015-04-01

    John Dalton's atomic theory, with its postulate of compound formation through atom-to-atom combination, brought a new perspective to weight relationships in chemical reactions. A presumed one-to-one combination of atoms A and B to form a simple compound AB allowed Dalton to construct his first table of relative atomic weights from literature analyses of appropriate binary compounds. For such simple binary compounds, the atomic theory had little advantages over affinity theory as an explanation of fixed proportions by weight. For ternary compounds of the form AB2, however, atomic theory made quantitative predictions that were not deducible from affinity theory. Atomic theory required that the weight of B in the compound AB2 be exactly twice that in the compound AB. Dalton, Thomas Thomson and William Hyde Wollaston all published within a few years of each other experimental data that claimed to give the predicted results with the required accuracy. There are nonetheless several experimental barriers to obtaining the desired integral multiple proportions. In this paper I will discuss replication experiments which demonstrate that only Wollaston's results are experimentally reliable. It is likely that such replicability explains why Wollaston's experiments were so influential. PMID:26104162

  7. Elemental representation and configural mappings: combining elemental and configural theories of associative learning.

    PubMed

    McLaren, I P L; Forrest, C L; McLaren, R P

    2012-09-01

    In this article, we present our first attempt at combining an elemental theory designed to model representation development in an associative system (based on McLaren, Kaye, & Mackintosh, 1989) with a configural theory that models associative learning and memory (McLaren, 1993). After considering the possible advantages of such a combination (and some possible pitfalls), we offer a hybrid model that allows both components to produce the phenomena that they are capable of without introducing unwanted interactions. We then successfully apply the model to a range of phenomena, including latent inhibition, perceptual learning, the Espinet effect, and first- and second-order retrospective revaluation. In some cases, we present new data for comparison with our model's predictions. In all cases, the model replicates the pattern observed in our experimental results. We conclude that this line of development is a promising one for arriving at general theories of associative learning and memory.

  8. Exploring the Combination of Dempster-Shafer Theory and Neural Network for Predicting Trust and Distrust

    PubMed Central

    Wang, Xin; Wang, Ying; Sun, Hongbin

    2016-01-01

    In social media, trust and distrust among users are important factors in helping users make decisions, dissect information, and receive recommendations. However, the sparsity and imbalance of social relations bring great difficulties and challenges in predicting trust and distrust. Meanwhile, there are numerous inducing factors to determine trust and distrust relations. The relationship among inducing factors may be dependency, independence, and conflicting. Dempster-Shafer theory and neural network are effective and efficient strategies to deal with these difficulties and challenges. In this paper, we study trust and distrust prediction based on the combination of Dempster-Shafer theory and neural network. We firstly analyze the inducing factors about trust and distrust, namely, homophily, status theory, and emotion tendency. Then, we quantify inducing factors of trust and distrust, take these features as evidences, and construct evidence prototype as input nodes of multilayer neural network. Finally, we propose a framework of predicting trust and distrust which uses multilayer neural network to model the implementing process of Dempster-Shafer theory in different hidden layers, aiming to overcome the disadvantage of Dempster-Shafer theory without optimization method. Experimental results on a real-world dataset demonstrate the effectiveness of the proposed framework. PMID:27034651

  9. Exploring the Combination of Dempster-Shafer Theory and Neural Network for Predicting Trust and Distrust.

    PubMed

    Wang, Xin; Wang, Ying; Sun, Hongbin

    2016-01-01

    In social media, trust and distrust among users are important factors in helping users make decisions, dissect information, and receive recommendations. However, the sparsity and imbalance of social relations bring great difficulties and challenges in predicting trust and distrust. Meanwhile, there are numerous inducing factors to determine trust and distrust relations. The relationship among inducing factors may be dependency, independence, and conflicting. Dempster-Shafer theory and neural network are effective and efficient strategies to deal with these difficulties and challenges. In this paper, we study trust and distrust prediction based on the combination of Dempster-Shafer theory and neural network. We firstly analyze the inducing factors about trust and distrust, namely, homophily, status theory, and emotion tendency. Then, we quantify inducing factors of trust and distrust, take these features as evidences, and construct evidence prototype as input nodes of multilayer neural network. Finally, we propose a framework of predicting trust and distrust which uses multilayer neural network to model the implementing process of Dempster-Shafer theory in different hidden layers, aiming to overcome the disadvantage of Dempster-Shafer theory without optimization method. Experimental results on a real-world dataset demonstrate the effectiveness of the proposed framework.

  10. Rigorous non-Born-Oppenheimer theory: combination of explicitly correlated Gaussian method and nuclear orbital plus molecular orbital theory.

    PubMed

    Hoshino, Minoru; Nishizawa, Hiroaki; Nakai, Hiromi

    2011-07-14

    The present study proposes a rigorous non-Born-Oppenheimer theory combining between the explicitly correlated Gaussian (ECG) method and the nuclear orbital plus molecular orbital (NOMO) method. The new method, called ECG-NOMO, adopts the ECG functions between the electronic and nuclear coordinates and, therefore, is capable of describing the nucleus-electron correlation effect accurately. The basic formalism of the ECG-NOMO method is close to the NOMO method, which starts with the Hartree-Fock type equations for NOs and MOs. The present method requires more computational cost than the original NOMO method. However, its cost is significantly smaller than that of the ECG method. The numerical tests was performed for hydrogen-like atoms (H-Ne(9+)) and dihydrogen cations (H(2)(+), D(2)(+) and T(2)(+)), and clarified that the ECG-NOMO method shows the sufficient accuracy. PMID:21766929

  11. Analysing collaboration among HIV agencies through combining network theory and relational coordination.

    PubMed

    Khosla, Nidhi; Marsteller, Jill Ann; Hsu, Yea Jen; Elliott, David L

    2016-02-01

    Agencies with different foci (e.g. nutrition, social, medical, housing) serve people living with HIV (PLHIV). Serving needs of PLHIV comprehensively requires a high degree of coordination among agencies which often benefits from more frequent communication. We combined Social Network theory and Relational Coordination theory to study coordination among HIV agencies in Baltimore. Social Network theory implies that actors (e.g., HIV agencies) establish linkages amongst themselves in order to access resources (e.g., information). Relational Coordination theory suggests that high quality coordination among agencies or teams relies on the seven dimensions of frequency, timeliness and accuracy of communication, problem-solving communication, knowledge of agencies' work, mutual respect and shared goals. We collected data on frequency of contact from 57 agencies using a roster method. Response options were ordinal ranging from 'not at all' to 'daily'. We analyzed data using social network measures. Next, we selected agencies with which at least one-third of the sample reported monthly or more frequent interaction. This yielded 11 agencies whom we surveyed on seven relational coordination dimensions with questions scored on a Likert scale of 1-5. Network density, defined as the proportion of existing connections to all possible connections, was 20% when considering monthly or higher interaction. Relational coordination scores from individual agencies to others ranged between 1.17 and 5.00 (maximum possible score 5). The average scores for different dimensions across all agencies ranged between 3.30 and 4.00. Shared goals (4.00) and mutual respect (3.91) scores were highest, while scores such as knowledge of each other's work and problem-solving communication were relatively lower. Combining theoretically driven analyses in this manner offers an innovative way to provide a comprehensive picture of inter-agency coordination and the quality of exchange that underlies

  12. Characterizing Molecular Structure by Combining Experimental Measurements with Density Functional Theory Computations

    NASA Astrophysics Data System (ADS)

    Lopez-Encarnacion, Juan M.

    2016-06-01

    In this talk, the power and synergy of combining experimental measurements with density functional theory computations as a single tool to unambiguously characterize the molecular structure of complex atomic systems is shown. Here, we bring three beautiful cases where the interaction between the experiment and theory is in very good agreement for both finite and extended systems: 1) Characterizing Metal Coordination Environments in Porous Organic Polymers: A Joint Density Functional Theory and Experimental Infrared Spectroscopy Study 2) Characterization of Rhenium Compounds Obtained by Electrochemical Synthesis After Aging Process and 3) Infrared Study of H(D)2 + Co4+ Chemical Reaction: Characterizing Molecular Structures. J.M. López-Encarnación, K.K. Tanabe, M.J.A. Johnson, J. Jellinek, Chemistry-A European Journal 19 (41), 13646-13651 A. Vargas-Uscategui, E. Mosquera, J.M. López-Encarnación, B. Chornik, R. S. Katiyar, L. Cifuentes, Journal of Solid State Chemistry 220, 17-21

  13. Mott Multiferroics and Ferroelectric Metals from Dynamical Mean-Field Theory combined with Density-Functional Theory

    NASA Astrophysics Data System (ADS)

    Capone, Massimo

    2015-03-01

    Multiferroic materials, in which ferroelectricity and long-range magnetic ordering coexist, are natural candidates for applications. In this perspective, the most promising compounds are those in which the two phenomena do not simply coexist, but they influence each other through a magnetoelectric coupling. We present different applications of Density Functional Theory combined with Dynamical Mean-Field Theory in which electron-electron correlation effects are crucial in the stabilization of multiferroic behavior and in the magnetoelectric coupling. Within this wide family we can distinguish different cases. In Sr0.5Ba0.5MnO3 the multiferroic behavior is associated with a Mott insulating state in which the Mn half-filled t2g orbitals are responsible of the magnetic properties and the value of the polarization is strongly affected by the magnetic state. LiOsO3 shares the same electronic configuration with half-filled Os t2g orbitals. Despite this configuration enhances the effect of electron-electron interactions, the material remains metallic and represents a peculiar ferroelectric metal. We propose however how to turn this non-magnetic polar metal into a multiferroic through the design of a superlattice, which increases the degree of correlation, leading to Mott localization of the Os orbitals. In completely different systems, such as organic crystals like (TMTTF)2-X, strong correlations can lead to multiferroicity in organic crystals such as (TMTTF)2-X, where charge ordering promotes a polarization which is favored by an antiferromagnetic ordering. We finally discuss how strong correlations can play a major role away from half-filling when the Hund's coupling is sizable in compounds with a nominal valence of, e.g., two electrons in the three t2g orbitals. Such ``Hund's metals'' are correlated despite being far from Mott localization. This physical regime can be a fertile ground to obtain other ferroelectric metals. This work is supported by ERC/FP7 through the

  14. A multimedia adult literacy program: Combining NASA technology, instructional design theory, and authentic literacy concepts

    NASA Technical Reports Server (NTRS)

    Willis, Jerry W.

    1993-01-01

    For a number of years, the Software Technology Branch of the Information Systems Directorate has been involved in the application of cutting edge hardware and software technologies to instructional tasks related to NASA projects. The branch has developed intelligent computer aided training shells, instructional applications of virtual reality and multimedia, and computer-based instructional packages that use fuzzy logic for both instructional and diagnostic decision making. One outcome of the work on space-related technology-supported instruction has been the creation of a significant pool of human talent in the branch with current expertise on the cutting edges of instructional technologies. When the human talent is combined with advanced technologies for graphics, sound, video, CD-ROM, and high speed computing, the result is a powerful research and development group that both contributes to the applied foundations of instructional technology and creates effective instructional packages that take advantage of a range of advanced technologies. Several branch projects are currently underway that combine NASA-developed expertise to significant instructional problems in public education. The branch, for example, has developed intelligent computer aided software to help high school students learn physics and staff are currently working on a project to produce educational software for young children with language deficits. This report deals with another project, the adult literacy tutor. Unfortunately, while there are a number of computer-based instructional packages available for adult literacy instruction, most of them are based on the same instructional models that failed these students when they were in school. The teacher-centered, discrete skill and drill-oriented, instructional strategies, even when they are supported by color computer graphics and animation, that form the foundation for most of the computer-based literacy packages currently on the market may not

  15. Major Successes of Theory-and-Experiment-Combined Studies in Surface Chemistry and Heterogeneous Catalysis.

    SciTech Connect

    Somorjai, Gabor A.; Li, Yimin

    2009-11-21

    Experimental discoveries followed by theoretical interpretations that pave the way of further advances by experimentalists is a developing pattern in modern surface chemistry and catalysis. The revolution of modern surface science started with the development of surface-sensitive techniques such as LEED, XPS, AES, ISS and SIMS, in which the close collaboration between experimentalists and theorists led to the quantitative determination of surface structure and composition. The experimental discovery of the chemical activity of surface defects and the trends in the reactivity of transitional metals followed by the explanations from the theoretical studies led to the molecular level understanding of active sites in catalysis. The molecular level knowledge, in turn, provided a guide for experiments to search for new generation of catalysts. These and many other examples of successes in experiment-and-theory-combined studies demonstrate the importance of the collaboration between experimentalists and theorists in the development of modern surface science.

  16. Combining morphometric evidence from multiple registration methods using dempster-shafer theory

    NASA Astrophysics Data System (ADS)

    Rajagopalan, Vidya; Wyatt, Christopher

    2010-03-01

    In tensor-based morphometry (TBM) group-wise differences in brain structure are measured using high degreeof- freedom registration and some form of statistical test. However, it is known that TBM results are sensitive to both the registration method and statistical test used. Given the lack of an objective model of group variation is it difficult to determine a best registration method for TBM. The use of statistical tests is also problematic given the corrections required for multiple testing and the notorius difficulty selecting and intepreting signigance values. This paper presents an approach to address both of these issues by combining multiple registration methods using Dempster-Shafer Evidence theory to produce belief maps of categorical changes between groups. This approach is applied to the comparison brain morphometry in aging, a typical application of TBM, using the determinant of the Jacobian as a measure of volume change. We show that the Dempster-Shafer combination produces a unique and easy to interpret belief map of regional changes between and within groups without the complications associated with hypothesis testing.

  17. Spectral Combination of Global and Regional Ionospheric Models Using Slepian Theory

    NASA Astrophysics Data System (ADS)

    Etemadfard, Hossein; Mashhadi Hossainali, Masoud

    2016-04-01

    This study suggests a new method for combining function-based regional and global ionospheric models, based on spherical Slepian theory. As the first step of this method, the Global Ionosphere Models (GIMs) of the International GNSS Service (IGS) are transformed to the Spherical Slepian Functions (SSFs), which are named modified GIMs. Then, the observations of the regional GPS networks are expanded in the same SSFs. The maximum degree of the regional model is 15, which is equal to the maximum degree of the GIMs. In the end, the modified GIM and the developed regional model are combined in the spectral domain. The new method is applied to the Arctic region. In the regional modeling, six GPS stations from the Canadian High Arctic Ionosphere Network (CHAIN) and four GPS station from the European Reference Frame (EUREF) network are used. The observation files belong to the day 334 in 2015. The models have been validated with three stations from the CHAIN and the EUREF as check stations. The check stations were used in neither the regional model nor the GIM. According to the obtained result, i the RMSE of GIM, modified GIM and the regional model are 3.7, 2.2 and 1.9 TECU (Total Electron Content Unit =1016electron/m2), respectively. However, the RMSE of the combined model is 1.4 TECU, which shows a significant improvement compare to the other models. The proposed method remarkably improves the quality of the ionospheric modeling in the Arctic region. This may lead to a better understanding of the ionospheric phenomena. Keywords: Regional Modeling, GIM, Spherical Slepian Functions

  18. A Combined Density Functional Theory and Monte Carlo Study of Manganites for Magnetic Refrigeration

    NASA Astrophysics Data System (ADS)

    Korotana, Romi; Mallia, Giuseppe; Gercsi, Zsolt; Harrison, Nicholas

    2015-03-01

    Perovskite oxides are considered to be strong candidates for applications in magnetic refrigeration technology, due to their remarkable properties, in addition to low processing costs. Manganites with the general formula R1-xAxMnO3, particularly for A=Ca and 0 . 2 < x < 0 . 5 , undergo a field driven transition from a paramagnetic to ferromagnetic state, which is accompanied by changes in the lattice and electronic structure. Therefore, one may anticipate a large entropy change across the phase transition due to the first order nature. The present work aims to achieve an understanding of the relevant structural, magnetic, and electronic entropy contributions in the doped compound La0.75Ca0.25MnO3. A combination of thermodynamics and first principles theory is applied to determine individual contributions to the total entropy change of the system. Hybrid-exchange density functional (B3LYP) calculations for La0.75Ca0.25MnO3 predict an anti-Jahn-Teller polaron in the localised hole state, which is influenced by long-range cooperative Jahn-Teller distortions. Through the analysis of individual entropy contributions, it is identified that the electronic and vibrational terms have a deleterious effect on the total entropy change.

  19. Combined Diffraction and Density Functional Theory Calculations of Halogen-Bonded Cocrystal Monolayers

    PubMed Central

    2013-01-01

    This work describes the combined use of synchrotron X-ray diffraction and density functional theory (DFT) calculations to understand the cocrystal formation or phase separation in 2D monolayers capable of halogen bonding. The solid monolayer structure of 1,4-diiodobenzene (DIB) has been determined by X-ray synchrotron diffraction. The mixing behavior of DIB with 4,4′-bipyridyl (BPY) has also been studied and interestingly is found to phase-separate rather than form a cocrystal, as observed in the bulk. DFT calculations are used to establish the underlying origin of this interesting behavior. The DFT calculations are demonstrated to agree well with the recently proposed monolayer structure for the cocrystal of BPY and 1,4-diiodotetrafluorobenzene (DITFB) (the perfluorinated analogue of DIB), where halogen bonding has also been identified by diffraction. Here we have calculated an estimate of the halogen bond strength by DFT calculations for the DITFB/BPY cocrystal monolayer, which is found to be ∼20 kJ/mol. Computationally, we find that the nonfluorinated DIB and BPY are not expected to form a halogen-bonded cocrystal in a 2D layer; for this pair of species, phase separation of the components is calculated to be lower energy, in good agreement with the diffraction results. PMID:24215390

  20. Cobalamin (vitamin B(12)) in subacute combined degeneration and beyond: traditional interpretations and novel theories.

    PubMed

    Scalabrino, Giuseppe

    2005-04-01

    Subacute combined degeneration (SCD) is a neuropathy due to cobalamin (Cbl) (vitamin B(12)) deficiency acquired in adult age. Hitherto, the theories advanced to explain the pathogenesis of SCD have postulated a causal relationship between SCD lesions and the impairment of either or both of two Cbl-dependent reactions. We have identified a new experimental model, the totally gastrectomized rat, to reproduce the key morphological features of the disease [spongy vacuolation, intramyelinic and interstitial edema of the white matter of the central nervous system (CNS), and astrogliosis], and found new mechanisms responsible for the pathogenesis of SCD: the neuropathological lesions in TGX rats are not only due to mere vitamin withdrawal but also to the overproduction of the myelinolytic tumor necrosis factor (TNF)-alpha and the reduced synthesis of the two neurotrophic agents, epidermal growth factor (EGF) and interleukin-6. This deregulation of the balance between TNF-alpha and EGF synthesis induced by Cbl deficiency has been verified in the sera of patients with pernicious anemia (but not in those with iron-deficient anemia), and in the cerebrospinal fluid (CSF) of SCD patients. These new functions are not linked to the coenzyme functions of the vitamin, but it is still unknown whether they involve genetic or epigenetic mechanisms. Low Cbl levels have also been repeatedly observed in the sera and/or CSF of patients with Alzheimer's disease or multiple sclerosis, but whether Cbl deficit plays a role in the pathogenesis of these diseases is still unclear.

  1. Analysis of surface segregation in polymer mixtures: A combination of mean field and statistical associated fluid theories

    NASA Astrophysics Data System (ADS)

    Krawczyk, Jaroslaw; Croce, Salvatore; Chakrabarti, Buddhapriya; Tasche, Jos

    The surface segregation in polymer mixtures remains a challenging problem for both academic exploration as well as industrial applications. Despite its ubiquity and several theoretical attempts a good agreement between computed and experimentally observed profiles has not yet been achieved. A simple theoretical model proposed in this context by Schmidt and Binder combines Flory-Huggins free energy of mixing with the square gradient theory of wetting of a wall by fluid. While the theory gives us a qualitative understanding of the surface induced segregation and the surface enrichment it lacks the quantitative comparison with the experiment. The statistical associating fluid theory (SAFT) allows us to calculate accurate free energy for a real polymeric materials. In an earlier work we had shown that increasing the bulk modulus of a polymer matrix through which small molecules migrate to the free surface causes reduction in the surface migrant fraction using Schmidt-Binder and self-consistent field theories. In this work we validate this idea by combining mean field theories and SAFT to identify parameter ranges where such an effect should be observable. Department of Molecular Physics, Łódź University of Technology, Żeromskiego 116, 90-924 Łódź, Poland.

  2. Homogeneous droplet nucleation modeled using the gradient theory combined with the PC-SAFT equation of state

    NASA Astrophysics Data System (ADS)

    Planková, Barbora; Hrubý, Jan; Vinš, Václav

    2013-04-01

    In this work, we used the density gradient theory (DGT) combined with the cubic equation of state (EoS) by Peng and Robinson (PR) and the perturbed chain (PC) modification of the SAFT EoS developed by Gross and Sadowski [1]. The PR EoS is based on very simplified physical foundations, it has significant limitations in the accuracy of the predicted thermodynamic properties. On the other hand, the PC-SAFT EoS combines different intermolecular forces, e.g., hydrogen bonding, covalent bonding, Coulombic forces which makes it more accurate in predicting of the physical variables. We continued in our previous works [2,3] by solving the boundary value problem which arose by mathematical solution of the DGT formulation and including the boundary conditions. Achieving the numerical solution was rather tricky; this study describes some of the crucial developments that helped us to overcome the partial problems. The most troublesome were computations for low temperatures where we achieved great improvements compared to [3]. We applied the GT for the n-alkanes: nheptane, n-octane, n-nonane, and n-decane because of the availability of the experimental data. Comparing them with our numerical results, we observed great differences between the theories; the best results gave the combination of the GT and the PC-SAFT. However, a certain temperature drift was observed that is not satisfactorily explained by the present theories.

  3. Examining the Potential of Combining the Methods of Grounded Theory and Narrative Inquiry: A Comparative Analysis

    ERIC Educational Resources Information Center

    Lal, Shalini; Suto, Melinda; Ungar, Michael

    2012-01-01

    Increasingly, qualitative researchers are combining methods, processes, and principles from two or more methodologies over the course of a research study. Critics charge that researchers adopting combined approaches place too little attention on the historical, epistemological, and theoretical aspects of the research design. Rather than…

  4. Combined quantum mechanics (TDDFT) and classical electrodynamics (Mie theory) methods for calculating surface enhanced Raman and hyper-Raman spectra.

    PubMed

    Mullin, Jonathan; Valley, Nicholas; Blaber, Martin G; Schatz, George C

    2012-09-27

    Multiscale models that combine quantum mechanics and classical electrodynamics are presented, which allow for the evaluation of surface-enhanced Raman (SERS) and hyper-Raman scattering spectra (SEHRS) for both chemical (CHEM) and electrodynamic (EM) enhancement mechanisms. In these models, time-dependent density functional theory (TDDFT) for a system consisting of the adsorbed molecule and a metal cluster fragment of the metal particle is coupled to Mie theory for the metal particle, with the surface of the cluster being overlaid with the surface of the metal particle. In model A, the electromagnetic enhancement from plasmon-excitation of the metal particle is combined with the chemical enhancement associated with a static treatment of the molecule-metal structure to determine overall spectra. In model B, the frequency dependence of the Raman spectrum of the isolated molecule is combined with the enhancements determined in model A to refine the enhancement estimate. An equivalent theory at the level of model A is developed for hyper-Raman spectra calculations. Application to pyridine interacting with a 20 nm diameter silver sphere is presented, including comparisons with an earlier model (denoted G), which combines plasmon enhanced fields with gas-phase Raman (or hyper-Raman) spectra. The EM enhancement factor for spherical particles at 357 nm is found to be 10(4) and 10(6) for SERS and SEHRS, respectively. Including both chemical and electromagnetic mechanisms at the level of model A leads to enhancements on the order of 10(4) and 10(9) for SERS and SEHRS.

  5. Combined trust model based on evidence theory in iterated prisoner's dilemma game

    NASA Astrophysics Data System (ADS)

    Chen, Bo; Zhang, Bin; Zhu, Weidong

    2011-01-01

    In the iterated prisoner's dilemma game, agents often play defection based on mutual distrust for the sake of their own benefits. However, most game strategies and mechanisms are limited for strengthening cooperative behaviour in the current literature, especially in noisy environments. In this article, we construct a combined trust model by combining the locally owned information and the recommending information from other agents and develop a combined trust strategy in the iterated prisoner's dilemma game. The proposed game strategy can provide not only a higher payoff for agents, but also a trust mechanism for the system. Furthermore, agents can form their own reputation evaluations upon their opponents and make more rational and precise decisions under our framework. Simulations of application are performed to show the performance of the proposed strategy in noise-free and noisy environments.

  6. Combining Nuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations to Characterize Carvedilol Polymorphs.

    PubMed

    Rezende, Carlos A; San Gil, Rosane A S; Borré, Leandro B; Pires, José Ricardo; Vaiss, Viviane S; Resende, Jackson A L C; Leitão, Alexandre A; De Alencastro, Ricardo B; Leal, Katia Z

    2016-09-01

    The experiments of carvedilol form II, form III, and hydrate by (13)C and (15)N cross-polarization magic-angle spinning (CP MAS) are reported. The GIPAW (gauge-including projector-augmented wave) method from DFT (density functional theory) calculations was used to simulate (13)C and (15)N chemical shifts. A very good agreement was found for the comparison between the global results of experimental and calculated nuclear magnetic resonance (NMR) chemical shifts for carvedilol polymorphs. This work aims a comprehensive understanding of carvedilol crystalline forms employing solution and solid-state NMR as well as DFT calculations.

  7. Configurational entropy of protein: A combined approach based on molecular simulation and integral-equation theory of liquids

    NASA Astrophysics Data System (ADS)

    Chong, Song-Ho; Ham, Sihyun

    2011-03-01

    We report the recent development of a theoretical method to calculate the protein configurational entropy in explicit solvent from statistical properties of the solvent-averaged protein potential energy surface. This method can be implemented by combining molecular simulation and integral-equation theory of liquids. Our method does not assume Gaussian distribution of protein configurations, and can be applied to unfolded or misfolded states of protein in which an average protein structure is not well defined. An illustrative application is made to misfolded state of 42-residue amyloid beta protein in water.

  8. Note: Determination of torsional spring constant of atomic force microscopy cantilevers: combining normal spring constant and classical beam theory.

    PubMed

    Álvarez-Asencio, R; Thormann, E; Rutland, M W

    2013-09-01

    A technique has been developed for the calculation of torsional spring constants for AFM cantilevers based on the combination of the normal spring constant and plate/beam theory. It is easy to apply and allow the determination of torsional constants for stiff cantilevers where the thermal power spectrum is difficult to obtain due to the high resonance frequency and low signal/noise ratio. The applicability is shown to be general and this simple approach can thus be used to obtain torsional constants for any beam shaped cantilever.

  9. Combined use of biocontrol agents to manage plant diseases in theory and practice.

    PubMed

    Xu, X-M; Jeffries, P; Pautasso, M; Jeger, M J

    2011-09-01

    Effective use of biological control agents (BCAs) is a potentially important component of sustainable agriculture. Recently, there has been an increasing interest among researchers in using combinations of BCAs to exploit potential synergistic effects among them. The methodology for investigating such synergistic effects was reviewed first and published results were then assessed for available evidence for synergy. Correct formulation of hypotheses based on the theoretical definition of independence (Bliss independence or Loewe additivity) and the subsequent and statistical testing for the independence-synergistic-antagonistic interactions have rarely been carried out thus far in studies on biocontrol of plant diseases. Thus, caution must be taken when interpreting reported "synergistic" effects without assessing the original publications. Recent theoretical modeling work suggested that disease suppression from combined use of two BCAs was, in general, very similar to that achieved by the more efficacious one, indicating no synergistic but more likely antagonistic interactions. Only in 2% of the total 465 published treatments was there evidence for synergistic effects among BCAs. In the majority of the cases, antagonistic interactions among BCAs were indicated. Thus, both theoretical and experimental studies suggest that, in combined use of BCAs, antagonistic interactions among BCAs are more likely to occur than synergistic interactions. Several research strategies, including formulation of synergy hypotheses in relation to biocontrol mechanisms, are outlined to exploit microbial mixtures for uses in biocontrol of plant diseases.

  10. Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

    SciTech Connect

    Corsini, Niccolò R. C. Greco, Andrea; Haynes, Peter D.; Hine, Nicholas D. M.; Molteni, Carla

    2013-08-28

    We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure. Based on a definition of the system volume as that enclosed within an electronic density isosurface [M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett.94, 145501 (2005)], it supports both geometry optimizations and molecular dynamics simulations. We introduce an approach for calibrating the parameters defining the volume in the context of geometry optimizations and discuss their significance. Results in good agreement with simulations using explicit solvents are obtained, validating our approach. Size-dependent pressure-induced structural transformations and variations in the energy gap of hydrogenated silicon nanocrystals are investigated, including one comparable in size to recent experiments. A detailed analysis of the polyamorphic transformations reveals three types of amorphous structures and their persistence on depressurization is assessed.

  11. Some considerations concerning the theory of combined toxicity: a case study of subchronic experimental intoxication with cadmium and lead.

    PubMed

    Varaksin, Anatoly N; Katsnelson, Boris A; Panov, Vladimir G; Privalova, Larisa I; Kireyeva, Ekaterina P; Valamina, Irene E; Beresneva, Olga Yu

    2014-02-01

    Rats were exposed intraperitoneally (3 times a week up to 20 injections) to either Cadmium and Lead salts in doses equivalent to their 0.05 LD50 separately or combined in the same or halved doses. Toxic effects were assessed by more than 40 functional, biochemical and morphometric indices. We analysed the results obtained aiming at determination of the type of combined toxicity using either common sense considerations based on descriptive statistics or two mathematical models based (a) on ANOVA and (b) on Mathematical Theory of Experimental Design, which correspond, respectively, to the widely recognised paradigms of effect additivity and dose additivity. Nevertheless, these approaches have led us unanimously to the following conclusions: (1) The above paradigms are virtually interchangeable and should be regarded as different methods of modelling the combined toxicity rather than as reflecting fundamentally differing processes. (2) Within both models there exist not merely three traditionally used types of combined toxicity (additivity, subadditivity and superadditivity) but at least 10 variants of it depending on exactly which effect is considered and on its level, as well as on the dose levels and their ratio.

  12. Some considerations concerning the theory of combined toxicity: a case study of subchronic experimental intoxication with cadmium and lead.

    PubMed

    Varaksin, Anatoly N; Katsnelson, Boris A; Panov, Vladimir G; Privalova, Larisa I; Kireyeva, Ekaterina P; Valamina, Irene E; Beresneva, Olga Yu

    2014-02-01

    Rats were exposed intraperitoneally (3 times a week up to 20 injections) to either Cadmium and Lead salts in doses equivalent to their 0.05 LD50 separately or combined in the same or halved doses. Toxic effects were assessed by more than 40 functional, biochemical and morphometric indices. We analysed the results obtained aiming at determination of the type of combined toxicity using either common sense considerations based on descriptive statistics or two mathematical models based (a) on ANOVA and (b) on Mathematical Theory of Experimental Design, which correspond, respectively, to the widely recognised paradigms of effect additivity and dose additivity. Nevertheless, these approaches have led us unanimously to the following conclusions: (1) The above paradigms are virtually interchangeable and should be regarded as different methods of modelling the combined toxicity rather than as reflecting fundamentally differing processes. (2) Within both models there exist not merely three traditionally used types of combined toxicity (additivity, subadditivity and superadditivity) but at least 10 variants of it depending on exactly which effect is considered and on its level, as well as on the dose levels and their ratio. PMID:24291454

  13. Galaxy power spectrum in redshift space: Combining perturbation theory with the halo model

    SciTech Connect

    Okumura, Teppei; Hand, Nick; Seljak, Uros; Vlah, Zvonimir; Desjacques, Vincent

    2015-11-19

    Theoretical modeling of the redshift-space power spectrum of galaxies is crucially important to correctly extract cosmological information from galaxy redshift surveys. The task is complicated by the nonlinear biasing and redshift space distortion (RSD) effects, which change with halo mass, and by the wide distribution of halo masses and their occupations by galaxies. One of the main modeling challenges is the existence of satellite galaxies that have both radial distribution inside the halos and large virial velocities inside halos, a phenomenon known as the Finger-of-God (FoG) effect. We present a model for the redshift-space power spectrum of galaxies in which we decompose a given galaxy sample into central and satellite galaxies and relate different contributions to the power spectrum to 1-halo and 2-halo terms in a halo model. Our primary goal is to ensure that any parameters that we introduce have physically meaningful values, and are not just fitting parameters. For the lowest order 2-halo terms we use the previously developed RSD modeling of halos in the context of distribution function and perturbation theory approach. This term needs to be multiplied by the effect of radial distances and velocities of satellites inside the halo. To this one needs to add the 1-halo terms, which are nonperturbative. We show that the real space 1-halo terms can be modeled as almost constant, with the finite extent of the satellites inside the halo inducing a small k2R2 term over the range of scales of interest, where R is related to the size of the halo given by its halo mass. Furthermore, we adopt a similar model for FoG in redshift space, ensuring that FoG velocity dispersion is related to the halo mass. For FoG k2 type expansions do not work over the range of scales of interest and FoG resummation must be used instead. We test several simple damping functions to model the velocity dispersion FoG effect. Applying the formalism to mock

  14. Galaxy power spectrum in redshift space: Combining perturbation theory with the halo model

    DOE PAGESBeta

    Okumura, Teppei; Hand, Nick; Seljak, Uros; Vlah, Zvonimir; Desjacques, Vincent

    2015-11-19

    Theoretical modeling of the redshift-space power spectrum of galaxies is crucially important to correctly extract cosmological information from galaxy redshift surveys. The task is complicated by the nonlinear biasing and redshift space distortion (RSD) effects, which change with halo mass, and by the wide distribution of halo masses and their occupations by galaxies. One of the main modeling challenges is the existence of satellite galaxies that have both radial distribution inside the halos and large virial velocities inside halos, a phenomenon known as the Finger-of-God (FoG) effect. We present a model for the redshift-space power spectrum of galaxies in whichmore » we decompose a given galaxy sample into central and satellite galaxies and relate different contributions to the power spectrum to 1-halo and 2-halo terms in a halo model. Our primary goal is to ensure that any parameters that we introduce have physically meaningful values, and are not just fitting parameters. For the lowest order 2-halo terms we use the previously developed RSD modeling of halos in the context of distribution function and perturbation theory approach. This term needs to be multiplied by the effect of radial distances and velocities of satellites inside the halo. To this one needs to add the 1-halo terms, which are nonperturbative. We show that the real space 1-halo terms can be modeled as almost constant, with the finite extent of the satellites inside the halo inducing a small k2R2 term over the range of scales of interest, where R is related to the size of the halo given by its halo mass. Furthermore, we adopt a similar model for FoG in redshift space, ensuring that FoG velocity dispersion is related to the halo mass. For FoG k2 type expansions do not work over the range of scales of interest and FoG resummation must be used instead. We test several simple damping functions to model the velocity dispersion FoG effect. Applying the formalism to mock galaxies modeled after the

  15. Galaxy power spectrum in redshift space: Combining perturbation theory with the halo model

    NASA Astrophysics Data System (ADS)

    Okumura, Teppei; Hand, Nick; Seljak, Uroš; Vlah, Zvonimir; Desjacques, Vincent

    2015-11-01

    Theoretical modeling of the redshift-space power spectrum of galaxies is crucially important to correctly extract cosmological information from galaxy redshift surveys. The task is complicated by the nonlinear biasing and redshift space distortion (RSD) effects, which change with halo mass, and by the wide distribution of halo masses and their occupations by galaxies. One of the main modeling challenges is the existence of satellite galaxies that have both radial distribution inside the halos and large virial velocities inside halos, a phenomenon known as the Finger-of-God (FoG) effect. We present a model for the redshift-space power spectrum of galaxies in which we decompose a given galaxy sample into central and satellite galaxies and relate different contributions to the power spectrum to 1-halo and 2-halo terms in a halo model. Our primary goal is to ensure that any parameters that we introduce have physically meaningful values, and are not just fitting parameters. For the lowest order 2-halo terms we use the previously developed RSD modeling of halos in the context of distribution function and perturbation theory approach. This term needs to be multiplied by the effect of radial distances and velocities of satellites inside the halo. To this one needs to add the 1-halo terms, which are nonperturbative. We show that the real space 1-halo terms can be modeled as almost constant, with the finite extent of the satellites inside the halo inducing a small k2R2 term over the range of scales of interest, where R is related to the size of the halo given by its halo mass. We adopt a similar model for FoG in redshift space, ensuring that FoG velocity dispersion is related to the halo mass. For FoG k2 type expansions do not work over the range of scales of interest and FoG resummation must be used instead. We test several simple damping functions to model the velocity dispersion FoG effect. Applying the formalism to mock galaxies modeled after the "CMASS" sample of the

  16. Spectral-spatial classification combined with diffusion theory based inverse modeling of hyperspectral images

    NASA Astrophysics Data System (ADS)

    Paluchowski, Lukasz A.; Bjorgan, Asgeir; Nordgaard, Hâvard B.; Randeberg, Lise L.

    2016-02-01

    Hyperspectral imagery opens a new perspective for biomedical diagnostics and tissue characterization. High spectral resolution can give insight into optical properties of the skin tissue. However, at the same time the amount of collected data represents a challenge when it comes to decomposition into clusters and extraction of useful diagnostic information. In this study spectral-spatial classification and inverse diffusion modeling were employed to hyperspectral images obtained from a porcine burn model using a hyperspectral push-broom camera. The implemented method takes advantage of spatial and spectral information simultaneously, and provides information about the average optical properties within each cluster. The implemented algorithm allows mapping spectral and spatial heterogeneity of the burn injury as well as dynamic changes of spectral properties within the burn area. The combination of statistical and physics informed tools allowed for initial separation of different burn wounds and further detailed characterization of the injuries in short post-injury time.

  17. Theory of combined photoassociation and Feshbach resonances in a Bose-Einstein condensate

    SciTech Connect

    Mackie, Matt; DeBrosse, Catherine

    2010-04-15

    We model combined photoassociation and Feshbach resonances in a Bose-Einstein condensate, where the shared dissociation continuum allows for quantum interference in losses from the condensate, as well as a dispersive-like shift of resonance. A seemingly oversimplified model is revisited, explaining it as based on the limit of weakly bound molecules, reinforcing it with a comparison to numerical experiments that explicitly include dissociation to noncondensate modes, comparing it against the unitarity limit on condensate losses, and lastly, checking its universal implications. In particular, for a resonant laser and an off-resonant magnetic field, these numerical experiments reveal a rate limit on condensate losses that is larger for smaller condensate densities, approaches the rate limit for magnetoassociation alone near the Feshbach resonance, and agrees best with the analytical model for low density. Comparing the analytical rate limit against the unitary limit, which is set by the size of the condensate, agreement is found only for a limited range of near-resonant magnetic fields. Finally, for a resonant magnetic field and an off-resonant laser, the analytical shift of the Feshbach resonance is found to depend on the size of the Feshbach molecule, signifying nonuniversal physics in a strongly interacting system.

  18. Model-based approaches to neuroimaging: combining reinforcement learning theory with fMRI data.

    PubMed

    Gläscher, Jan P; O'Doherty, John P

    2010-07-01

    The combination of functional magnetic resonance imaging (fMRI) with computational models for a given cognitive process provides a powerful framework for testing hypotheses about the neural computations underlying such processes in the brain. Here, we outline the steps involved in implementing this approach with reference to the application of reinforcement learning (RL) models that can account for human choice behavior during value-based decision making. The model generates internal variables which can be used to construct fMRI predictor variables and regressed against individual subjects' fMRI data. The resulting regression coefficients reflect the strength of the correlation with blood oxygenation level dependent (BOLD) activity and the relevant internal variables from the model. In the second part of this review, we describe human neuroimaging studies that have employed this analysis strategy to identify brain regions involved in the computations mediating reward-related decision making. Copyright © 2010 John Wiley & Sons, Ltd. For further resources related to this article, please visit the WIREs website.

  19. Combined aerodynamic and structural dynamic problem emulating routines (CASPER): Theory and implementation

    NASA Technical Reports Server (NTRS)

    Jones, William H.

    1985-01-01

    The Combined Aerodynamic and Structural Dynamic Problem Emulating Routines (CASPER) is a collection of data-base modification computer routines that can be used to simulate Navier-Stokes flow through realistic, time-varying internal flow fields. The Navier-Stokes equation used involves calculations in all three dimensions and retains all viscous terms. The only term neglected in the current implementation is gravitation. The solution approach is of an interative, time-marching nature. Calculations are based on Lagrangian aerodynamic elements (aeroelements). It is assumed that the relationships between a particular aeroelement and its five nearest neighbor aeroelements are sufficient to make a valid simulation of Navier-Stokes flow on a small scale and that the collection of all small-scale simulations makes a valid simulation of a large-scale flow. In keeping with these assumptions, it must be noted that CASPER produces an imitation or simulation of Navier-Stokes flow rather than a strict numerical solution of the Navier-Stokes equation. CASPER is written to operate under the Parallel, Asynchronous Executive (PAX), which is described in a separate report.

  20. Combined Heat Transfer in High-Porosity High-Temperature Fibrous Insulations: Theory and Experimental Validation

    NASA Technical Reports Server (NTRS)

    Daryabeigi, Kamran; Cunnington, George R.; Miller, Steve D.; Knutson, Jeffry R.

    2010-01-01

    Combined radiation and conduction heat transfer through various high-temperature, high-porosity, unbonded (loose) fibrous insulations was modeled based on first principles. The diffusion approximation was used for modeling the radiation component of heat transfer in the optically thick insulations. The relevant parameters needed for the heat transfer model were derived from experimental data. Semi-empirical formulations were used to model the solid conduction contribution of heat transfer in fibrous insulations with the relevant parameters inferred from thermal conductivity measurements at cryogenic temperatures in a vacuum. The specific extinction coefficient for radiation heat transfer was obtained from high-temperature steady-state thermal measurements with large temperature gradients maintained across the sample thickness in a vacuum. Standard gas conduction modeling was used in the heat transfer formulation. This heat transfer modeling methodology was applied to silica, two types of alumina, and a zirconia-based fibrous insulation, and to a variation of opacified fibrous insulation (OFI). OFI is a class of insulations manufactured by embedding efficient ceramic opacifiers in various unbonded fibrous insulations to significantly attenuate the radiation component of heat transfer. The heat transfer modeling methodology was validated by comparison with more rigorous analytical solutions and with standard thermal conductivity measurements. The validated heat transfer model is applicable to various densities of these high-porosity insulations as long as the fiber properties are the same (index of refraction, size distribution, orientation, and length). Furthermore, the heat transfer data for these insulations can be obtained at any static pressure in any working gas environment without the need to perform tests in various gases at various pressures.

  1. Brillouin-zone integration scheme for many-body density of states: Tetrahedron method combined with cluster perturbation theory

    NASA Astrophysics Data System (ADS)

    Seki, K.; Yunoki, S.

    2016-06-01

    By combining the tetrahedron method with the cluster perturbation theory (CPT), we present an accurate method to numerically calculate the density of states of interacting fermions without introducing the Lorentzian broadening parameter η or the numerical extrapolation of η →0 . The method is conceptually based on the notion of the effective single-particle Hamiltonian which can be subtracted in the Lehmann representation of the single-particle Green's function within the CPT. Indeed, we show the general correspondence between the self-energy and the effective single-particle Hamiltonian which describes exactly the single-particle excitation energies of interacting fermions. The detailed formalism is provided for two-dimensional multiorbital systems and a benchmark calculation is performed for the two-dimensional single-band Hubbard model. The method can be adapted straightforwardly to symmetry-broken states, three-dimensional systems, and finite-temperature calculations.

  2. Combining physical resist modeling and self-consistent field theory for pattern simulation in directed self-assembly

    NASA Astrophysics Data System (ADS)

    Reilly, Michael; Ginzburg, Valeriy; Smith, Mark D.

    2013-03-01

    In this presentation, we describe multi-scale modeling method combining PROLITH lithography simulation with Self-Consistent Field Theory (SCFT) computation of the block copolymer Directed Self-Assembly (DSA). Within this method, we utilize PROLITH to predict the shape of a lithographic feature as function of process conditions. The results of that calculation are then used as input into SCFT simulation to predict the distribution of the matrix and etchable blocks of the DSA polymers (such as PS-b-PDMS or PS-b- PMMA) inside that feature. This method is applied to simple cases (e.g., rectangular trench and cylindrical contact hole), and the self-assembly of various polymers is investigated as a function of their compositions. The new tool could therefore be applied to rapidly design and screen lithographic process conditions together with polymers used to shrink or rectify the features within the DSA technology.

  3. Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories

    SciTech Connect

    Garza, Alejandro J.; Jiménez-Hoyos, Carlos A.; Scuseria, Gustavo E.

    2014-06-28

    Several schemes to avoid the double counting of correlations in methods that merge multireference wavefunctions with density functional theory (DFT) are studied and here adapted to a combination of spin-projected Hartree-Fock (SUHF) and DFT. The advantages and limitations of the new method, denoted SUHF+f{sub c}DFT, are explored through calculations on benchmark sets in which the accounting of correlations is challenging for pure SUHF or DFT. It is shown that SUHF+f{sub c}DFT can greatly improve the description of certain molecular properties (e.g., singlet-triplet energy gaps) which are not improved by simple addition of DFT dynamical correlation to SUHF. However, SUHF+f{sub c}DFT is also shown to have difficulties dissociating certain types of bonds and describing highly charged ions with static correlation. Possible improvements to the current SUHF+f{sub c}DFT scheme are discussed in light of these results.

  4. Multilayer graphene nanostructure separate CO2/CH4 mixture: Combining molecular simulations with ideal adsorbed solution theory

    NASA Astrophysics Data System (ADS)

    Cheng, Huiyuan; Lei, Guangping

    2016-09-01

    The molecular simulations (Grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations) combined with ideal adsorbed solution theory (IAST) are adopted to investigate the adsorption of CO2, CH4 and their mixture in multilayer graphene nanostructure. The effects of pressure, temperature and pre-adsorbed water on the separation behaviors are examined. The IAST accurately predict the loading of two species, but it has a slight deviation for the selectivity predictions. It is beneficial to the CO2/CH4 mixture separation by reducing temperature or pre-adsorbing some water. Due to additional adsorbate-H2O interactions, the diffusivities of two species drop down as the pre-adsorbed water content increases.

  5. Precise prediction for the light MSSM Higgs-boson mass combining effective field theory and fixed-order calculations

    NASA Astrophysics Data System (ADS)

    Bahl, Henning; Hollik, Wolfgang

    2016-09-01

    In the Minimal Supersymmetric Standard Model heavy superparticles introduce large logarithms in the calculation of the lightest {CP}-even Higgs-boson mass. These logarithmic contributions can be resummed using effective field theory techniques. For light superparticles, however, fixed-order calculations are expected to be more accurate. To gain a precise prediction also for intermediate mass scales, the two approaches have to be combined. Here, we report on an improvement of this method in various steps: the inclusion of electroweak contributions, of separate electroweakino and gluino thresholds, as well as resummation at the NNLL level. These improvements can lead to significant numerical effects. In most cases, the lightest {CP}-even Higgs-boson mass is shifted downwards by about 1 GeV. This is mainly caused by higher-order corrections to the {overline{ {MS}}} top-quark mass. We also describe the implementation of the new contributions in the code FeynHiggs.

  6. Combining Kohn-Sham and orbital-free density-functional theory for Hugoniot calculations to extreme pressures.

    PubMed

    Sheppard, Daniel; Kress, Joel D; Crockett, Scott; Collins, Lee A; Desjarlais, Michael P

    2014-12-01

    The shock Hugoniot for lithium 6 deuteride ((6)LiD) was calculated via first principles using Kohn-Sham density-functional theory molecular dynamics (KSMD) for temperatures of 0.5-25 eV. The upper limit of 25 eV represents a practical limit where KSMD is no longer computationally feasible due to the number of electronic bands which are required to be populated. To push the Hugoniot calculations to higher temperatures we make use of orbital-free density-functional theory molecular dynamics (OFMD). Thomas-Fermi-Dirac-based OFMD gives a poor description of the electronic structure at low temperatures so the initial state is not well defined. We propose a method of bootstrapping the Hugoniot from OFMD to the Hugoniot from KSMD between 10 and 20 eV, where the two methods are in agreement. The combination of KSMD and OFMD allows construction of a first-principles Hugoniot from the initial state to 1000 eV. Theoretical shock-compression results are in good agreement with available experimental data and exhibit the appropriate high-temperature limits. We show that a unified KSMD-OFMD Hugoniot can be used to assess the quality of the existing equation-of-state (EOS) models and inform better EOS models based on justifiable physics.

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

    SciTech Connect

    Asplund, Erik; Kluener, Thorsten

    2012-03-28

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

  8. Optimal control of open quantum systems: a combined surrogate hamiltonian optimal control theory approach applied to photochemistry on surfaces.

    PubMed

    Asplund, Erik; Klüner, Thorsten

    2012-03-28

    In this paper, control of open quantum systems with emphasis on the control of surface photochemical reactions is presented. A quantum system in a condensed phase undergoes strong dissipative processes. From a theoretical viewpoint, it is important to model such processes in a rigorous way. In this work, the description of open quantum systems is realized within the surrogate hamiltonian approach [R. Baer and R. Kosloff, J. Chem. Phys. 106, 8862 (1997)]. An efficient and accurate method to find control fields is optimal control theory (OCT) [W. Zhu, J. Botina, and H. Rabitz, J. Chem. Phys. 108, 1953 (1998); Y. Ohtsuki, G. Turinici, and H. Rabitz, J. Chem. Phys. 120, 5509 (2004)]. To gain control of open quantum systems, the surrogate hamiltonian approach and OCT, with time-dependent targets, are combined. Three open quantum systems are investigated by the combined method, a harmonic oscillator immersed in an ohmic bath, CO adsorbed on a platinum surface, and NO adsorbed on a nickel oxide surface. Throughout this paper, atomic units, i.e., ℏ = m(e) = e = a(0) = 1, have been used unless otherwise stated. PMID:22462846

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

    NASA Astrophysics Data System (ADS)

    Asplund, Erik; Klüner, Thorsten

    2012-03-01

    In this paper, control of open quantum systems with emphasis on the control of surface photochemical reactions is presented. A quantum system in a condensed phase undergoes strong dissipative processes. From a theoretical viewpoint, it is important to model such processes in a rigorous way. In this work, the description of open quantum systems is realized within the surrogate Hamiltonian approach [R. Baer and R. Kosloff, J. Chem. Phys. 106, 8862 (1997)], 10.1063/1.473950. An efficient and accurate method to find control fields is optimal control theory (OCT) [W. Zhu, J. Botina, and H. Rabitz, J. Chem. Phys. 108, 1953 (1998), 10.1063/1.475576; Y. Ohtsuki, G. Turinici, and H. Rabitz, J. Chem. Phys. 120, 5509 (2004)], 10.1063/1.1650297. To gain control of open quantum systems, the surrogate Hamiltonian approach and OCT, with time-dependent targets, are combined. Three open quantum systems are investigated by the combined method, a harmonic oscillator immersed in an ohmic bath, CO adsorbed on a platinum surface, and NO adsorbed on a nickel oxide surface. Throughout this paper, atomic units, i.e., ℏ = me = e = a0 = 1, have been used unless otherwise stated.

  10. Novel neural network model combining radial basis function, competitive Hebbian learning rule, and fuzzy simplified adaptive resonance theory

    NASA Astrophysics Data System (ADS)

    Baraldi, Andrea; Parmiggiani, Flavio

    1997-10-01

    In the first part of this paper a new on-line fully self- organizing artificial neural network model (FSONN), pursuing dynamic generation and removal of neurons and synaptic links, is proposed. The model combines properties of the self- organizing map (SOM), fuzzy c-means (FCM), growing neural gas (GNG) and fuzzy simplified adaptive resonance theory (Fuzzy SART) algorithms. In the second part of the paper experimental results are provided and discussed. Our conclusion is that the proposed connectionist model features several interesting properties, such as the following: (1) the system requires no a priori knowledge of the dimension, size and/or adjacency structure of the network; (2) with respect to other connectionist models found in the literature, the system can be employed successfully in: (a) a vector quantization; (b) density function estimation; and (c) structure detection in input data to be mapped topologically correctly onto an output lattice pursuing dimensionality reduction; and (3) the system is computationally efficient, its processing time increasing linearly with the number of neurons and synaptic links.

  11. Combining item response theory and diagnostic classification models: a psychometric model for scaling ability and diagnosing misconceptions.

    PubMed

    Bradshaw, Laine; Templin, Jonathan

    2014-07-01

    Traditional testing procedures typically utilize unidimensional item response theory (IRT) models to provide a single, continuous estimate of a student's overall ability. Advances in psychometrics have focused on measuring multiple dimensions of ability to provide more detailed feedback for students, teachers, and other stakeholders. Diagnostic classification models (DCMs) provide multidimensional feedback by using categorical latent variables that represent distinct skills underlying a test that students may or may not have mastered. The Scaling Individuals and Classifying Misconceptions (SICM) model is presented as a combination of a unidimensional IRT model and a DCM where the categorical latent variables represent misconceptions instead of skills. In addition to an estimate of ability along a latent continuum, the SICM model provides multidimensional, diagnostic feedback in the form of statistical estimates of probabilities that students have certain misconceptions. Through an empirical data analysis, we show how this additional feedback can be used by stakeholders to tailor instruction for students' needs. We also provide results from a simulation study that demonstrate that the SICM MCMC estimation algorithm yields reasonably accurate estimates under large-scale testing conditions.

  12. Combined local-density and dynamical mean field theory calculations for the compressed lanthanides Ce, Pr, and Nd

    SciTech Connect

    McMahan, A K

    2005-03-30

    This paper reports calculations for compressed Ce (4f{sup 1}), Pr (4f{sup 2}), and Nd (4f{sup 3}) using a combination of the local-density approximation (LDA) and dynamical mean field theory (DMFT), or LDA+DMFT. The 4f moment, spectra, and the total energy among other properties are examined as functions of volume and atomic number for an assumed face-centered cubic (fcc) structure. These materials are seen to be strongly localized at ambient pressure and for compressions up through the experimentally observed fcc phases ({gamma} phase for Ce), in the sense of having fully formed Hund's rules moments and little 4f spectral weight at the Fermi level. Subsequent compression for all three lanthanides brings about significant deviation of the moments from their Hund's rules values, a growing Kondo resonance at the fermi level, an associated softening in the total energy, and quenching of the spin orbit since the Kondo resonance is of mixed spin-orbit character while the lower Hubbard band is predominantly j = 5/2. while the most dramatic changes for Ce occur within the two-phase region of the {gamma}-{alpha} volume collapse transition, as found in earlier work, those for Pr and Nd occur within the volume range of the experimentally observed distorted fcc (dfcc) phase, which is therefore seen here as transitional and not part of the localized trivalent lanthanide sequence. The experimentally observed collapse to the {alpha}-U structure in Pr occurs only on further compression, and no such collapse is found in Nd. These lanthanides start closer to the localized limit for increasing atomic number, and so the theoretical signatures noted above are also offset to smaller volume as well, which is possibly related to the measured systematics of the size of the volume collapse being 15%, 9%, and none for Ce, Pr, and Nd, respectively.

  13. Combining Stress and Dopamine Based Models of Addiction: Towards a Psycho-Neuro-Endocrinological Theory of Addiction.

    PubMed

    Johnston, James H; Linden, David E J; van den Bree, Marianne B M

    2016-01-01

    The literature on the two main models of addiction (dopamine-based positive reinforcement and stress-based negative reinforcement models) have made many important contributions to understanding this brain disorder. However, rarely has there been a comprehensive critique of the limitations of both models. This article seeks to resolve theoretical issues inherent to each model, as well as propose a more comprehensive psycho-neuro-endocrinological theory of addiction which reconciles important elements of both. We suggest that there is not only direct interaction of dopaminergic and stress systems throughout the addiction cycle, from initial use, via the abusing stage, to the endpoint of addiction, but that this interaction is present prior to initial use. A combination of genetic factors and/or experiences of adversity may result in a stress-triggered sensitisation of dopaminergic networks which is present before the onset of substance use, which cannot be explained solely in terms of dopaminergic (positive) reinforcement. Rather these processes are best explained by an allostatic model which reconciles aspects of both models of addiction and shows how dopamine/stress interactions become increasingly pathological in the addiction cycle. Our model suggests that chronic stress eventually creates baseline hypodopaminergic activity, but also prompts dopaminergic hyperactivity in cue reactivity. This is the neural marker of allostatic mechanisms observed at endpoint addiction. We propose a multi-circuit explanation of how this cumulative effect of stress increasingly impacts on dopaminergic networks of reward, affect, attention, memory and behavioural control. This revised model provides a useful frame of reference for further research and ultimately clinical practice. PMID:26647785

  14. Combining Stress and Dopamine Based Models of Addiction: Towards a Psycho-Neuro-Endocrinological Theory of Addiction.

    PubMed

    Johnston, James H; Linden, David E J; van den Bree, Marianne B M

    2016-01-01

    The literature on the two main models of addiction (dopamine-based positive reinforcement and stress-based negative reinforcement models) have made many important contributions to understanding this brain disorder. However, rarely has there been a comprehensive critique of the limitations of both models. This article seeks to resolve theoretical issues inherent to each model, as well as propose a more comprehensive psycho-neuro-endocrinological theory of addiction which reconciles important elements of both. We suggest that there is not only direct interaction of dopaminergic and stress systems throughout the addiction cycle, from initial use, via the abusing stage, to the endpoint of addiction, but that this interaction is present prior to initial use. A combination of genetic factors and/or experiences of adversity may result in a stress-triggered sensitisation of dopaminergic networks which is present before the onset of substance use, which cannot be explained solely in terms of dopaminergic (positive) reinforcement. Rather these processes are best explained by an allostatic model which reconciles aspects of both models of addiction and shows how dopamine/stress interactions become increasingly pathological in the addiction cycle. Our model suggests that chronic stress eventually creates baseline hypodopaminergic activity, but also prompts dopaminergic hyperactivity in cue reactivity. This is the neural marker of allostatic mechanisms observed at endpoint addiction. We propose a multi-circuit explanation of how this cumulative effect of stress increasingly impacts on dopaminergic networks of reward, affect, attention, memory and behavioural control. This revised model provides a useful frame of reference for further research and ultimately clinical practice.

  15. Analysis of the spin Hall effect in CuIr alloys: Combined approach of density functional theory and Hartree-Fock approximation

    SciTech Connect

    Xu, Zhuo Gu, Bo; Mori, Michiyasu; Maekawa, Sadamichi; Ziman, Timothy

    2015-05-07

    We analyze the spin Hall effect in CuIr alloys in theory by the combined approach of the density functional theory (DFT) and Hartree-Fock (HF) approximation. The spin Hall angle (SHA) is obtained to be negative without the local correlation effects. After including the local correlation effects of the 5d orbitals of Ir impurities, the SHA becomes positive with realistic correlation parameters and consistent with experiment [Niimi et al., Phys. Rev. Lett. 106, 126601 (2011)]. Moreover, our analysis shows that the DFT + HF approach is a convenient and general method to study the influence of local correlation effects on the spin Hall effect.

  16. An online study combining the constructs from the theory of planned behaviour and protection motivation theory in predicting intention to test for chlamydia in two testing contexts.

    PubMed

    Powell, Rachael; Pattison, Helen M; Francis, Jill J

    2016-01-01

    Chlamydia is a common sexually transmitted infection that has potentially serious consequences unless detected and treated early. The health service in the UK offers clinic-based testing for chlamydia but uptake is low. Identifying the predictors of testing behaviours may inform interventions to increase uptake. Self-tests for chlamydia may facilitate testing and treatment in people who avoid clinic-based testing. Self-testing and being tested by a health care professional (HCP) involve two contrasting contexts that may influence testing behaviour. However, little is known about how predictors of behaviour differ as a function of context. In this study, theoretical models of behaviour were used to assess factors that may predict intention to test in two different contexts: self-testing and being tested by a HCP. Individuals searching for or reading about chlamydia testing online were recruited using Google Adwords. Participants completed an online questionnaire that addressed previous testing behaviour and measured constructs of the Theory of Planned Behaviour and Protection Motivation Theory, which propose a total of eight possible predictors of intention. The questionnaire was completed by 310 participants. Sufficient data for multiple regression were provided by 102 and 118 respondents for self-testing and testing by a HCP respectively. Intention to self-test was predicted by vulnerability and self-efficacy, with a trend-level effect for response efficacy. Intention to be tested by a HCP was predicted by vulnerability, attitude and subjective norm. Thus, intentions to carry out two testing behaviours with very similar goals can have different predictors depending on test context. We conclude that interventions to increase self-testing should be based on evidence specifically related to test context.

  17. An online study combining the constructs from the theory of planned behaviour and protection motivation theory in predicting intention to test for chlamydia in two testing contexts.

    PubMed

    Powell, Rachael; Pattison, Helen M; Francis, Jill J

    2016-01-01

    Chlamydia is a common sexually transmitted infection that has potentially serious consequences unless detected and treated early. The health service in the UK offers clinic-based testing for chlamydia but uptake is low. Identifying the predictors of testing behaviours may inform interventions to increase uptake. Self-tests for chlamydia may facilitate testing and treatment in people who avoid clinic-based testing. Self-testing and being tested by a health care professional (HCP) involve two contrasting contexts that may influence testing behaviour. However, little is known about how predictors of behaviour differ as a function of context. In this study, theoretical models of behaviour were used to assess factors that may predict intention to test in two different contexts: self-testing and being tested by a HCP. Individuals searching for or reading about chlamydia testing online were recruited using Google Adwords. Participants completed an online questionnaire that addressed previous testing behaviour and measured constructs of the Theory of Planned Behaviour and Protection Motivation Theory, which propose a total of eight possible predictors of intention. The questionnaire was completed by 310 participants. Sufficient data for multiple regression were provided by 102 and 118 respondents for self-testing and testing by a HCP respectively. Intention to self-test was predicted by vulnerability and self-efficacy, with a trend-level effect for response efficacy. Intention to be tested by a HCP was predicted by vulnerability, attitude and subjective norm. Thus, intentions to carry out two testing behaviours with very similar goals can have different predictors depending on test context. We conclude that interventions to increase self-testing should be based on evidence specifically related to test context. PMID:25929700

  18. Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States.

    PubMed

    Ronca, Enrico; Angeli, Celestino; Belpassi, Leonardo; De Angelis, Filippo; Tarantelli, Francesco; Pastore, Mariachiara

    2014-09-01

    Making use of the recently developed excited state charge displacement analysis [E. Ronca et al., J. Chem. Phys. 140, 054110 (2014)], suited to quantitatively characterize the charge fluxes coming along an electronic excitation, we investigate the role of the density relaxation effects in the overall description of electronically excited states of different nature, namely, valence, ionic, and charge transfer (CT), considering a large set of prototypical small and medium-sized molecular systems. By comparing the response densities provided by time-dependent density functional theory (TDDFT) and the corresponding relaxed densities obtained by applying the Z-vector postlinear-response approach [N. C. Handy and H. F. Schaefer, J. Chem. Phys. 81, 5031 (1984)] with those obtained by highly correlated state-of-the-art wave function calculations, we show that the inclusion of the relaxation effects is imperative to get an accurate description of the considered excited states. We also examine what happens at the quality of the response function when an increasing amount of Hartree-Fock (HF) exchange is included in the functional, showing that the usually improved excitation energies in the case of CT states are not always the consequence of an improved description of their overall properties. Remarkably, we find that the relaxation of the response densities is always able to reproduce, independently of the extent of HF exchange in the functional, the benchmark wave function densities. Finally, we propose a novel and computationally convenient strategy, based on the use of the natural orbitals derived from the relaxed TDDFT density to build zero-order wave function for multireference perturbation theory calculations. For a significant set of different excited states, the proposed approach provided accurate excitation energies, comparable to those obtained by computationally demanding ab initio calculations.

  19. Combining Vision with Voice: A Learning and Implementation Structure Promoting Teachers' Internalization of Practices Based on Self-Determination Theory

    ERIC Educational Resources Information Center

    Assor, Avi; Kaplan, Haya; Feinberg, Ofra; Tal, Karen

    2009-01-01

    We propose that self-determination theory's conceptualization of internalization may help school reformers overcome the recurrent problem of "the predictable failure of educational reform" (Sarason, 1993). Accordingly, we present a detailed learning and implementation structure to promote teachers' internalization and application of ideas and…

  20. A dynamic developmental theory of attention-deficit/hyperactivity disorder (ADHD) predominantly hyperactive/impulsive and combined subtypes.

    PubMed

    Sagvolden, Terje; Johansen, Espen Borgå; Aase, Heidi; Russell, Vivienne Ann

    2005-06-01

    Attention-deficit/hyperactivity disorder (ADHD) is currently defined as a cognitive/behavioral developmental disorder where all clinical criteria are behavioral. Inattentiveness, overactivity, and impulsiveness are presently regarded as the main clinical symptoms. The dynamic developmental behavioral theory is based on the hypothesis that altered dopaminergic function plays a pivotal role by failing to modulate nondopaminergic (primarily glutamate and GABA) signal transmission appropriately. A hypofunctioning mesolimbic dopamine branch produces altered reinforcement of behavior and deficient extinction of previously reinforced behavior. This gives rise to delay aversion, development of hyperactivity in novel situations, impulsiveness, deficient sustained attention, increased behavioral variability, and failure to "inhibit" responses ("disinhibition"). A hypofunctioning mesocortical dopamine branch will cause attention response deficiencies (deficient orienting responses, impaired saccadic eye movements, and poorer attention responses toward a target) and poor behavioral planning (poor executive functions). A hypofunctioning nigrostriatal dopamine branch will cause impaired modulation of motor functions and deficient nondeclarative habit learning and memory. These impairments will give rise to apparent developmental delay, clumsiness, neurological "soft signs," and a "failure to inhibit" responses when quick reactions are required. Hypofunctioning dopamine branches represent the main individual predispositions in the present theory. The theory predicts that behavior and symptoms in ADHD result from the interplay between individual predispositions and the surroundings. The exact ADHD symptoms at a particular time in life will vary and be influenced by factors having positive or negative effects on symptom development. Altered or deficient learning and motor functions will produce special needs for optimal parenting and societal styles. Medication will to some degree

  1. Molecular distributions in interphases: statistical mechanical theory combined with molecular dynamics simulation of a model lipid bilayer.

    PubMed Central

    Xiang, T X; Anderson, B D

    1994-01-01

    A mean-field statistical mechanical theory has been developed to describe molecular distributions in interphases. The excluded volume interaction has been modeled in terms of a reversible work that is required to create a cavity of the solute size against a pressure tensor exerted by the surrounding interphase molecules. The free energy change associated with this compression process includes the configuration entropy as well as the change in conformational energy of the surrounding chain molecules. The lateral pressure profile in a model lipid bilayer (30.5 A2/chain molecule) has been calculated as a function of depth in the bilayer interior by molecular dynamics simulation. The lateral pressure has a plateau value of 309 +/- 48 bar in the highly ordered region and decreases abruptly in the center of the bilayer. Model calculations have shown that for solute molecules with ellipsoidal symmetry, the orientational order increases with the ratio of the long to short molecular axes at a given solute volume and increases with solute volume at a given axial ratio, in accordance with recent experimental data. Increased lateral pressure (p perpendicular) results in higher local order and exclusion of solute from the interphase, in parallel with the effect of surface density on the partitioning and local order. The logarithm of the interphase/water partition coefficient for spherical solutes decreases linearly with solute volume. This is also an excellent approximation for elongated solutes because of the relatively weak dependence of solute partitioning on molecular shape. The slope is equal to (2p perpendicular - p parallel)/3KBT, where p parallel is the normal pressure component, and different from that predicted by the mean-field lattice theory. Finally, the lattice theory has been extended herein to incorporate an additional constraint on chain packing in the interphase and to account for the effect of solute size on partitioning. Images FIGURE 1 FIGURE 2 PMID:8011890

  2. H+-H2O collisions studied by time-dependent density-functional theory combined with the molecular dynamics method

    NASA Astrophysics Data System (ADS)

    Hong, Xuhai; Wang, Feng; Wu, Yong; Gou, Bingcong; Wang, Jianguo

    2016-06-01

    H+-H2O collisions are investigated using the time-dependent density-functional theory combined with the molecular dynamics method, in which the electrons are described quantum mechanically within the framework of time-dependent density-functional theory and the ionic cores are described classically by Newton's equations. The feedback between quantum electrons and classical ions is self-consistently coupled by Ehrenfest's method. The electron capture, electron loss, and ionization cross sections are obtained in the energy range of 1-1000 keV and excellent agreements are achieved with available experimental and theoretical data. The orientation effects of the H2O target are found to be significant in the collision processes, especially in low-energy collisions.

  3. First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order

    NASA Astrophysics Data System (ADS)

    Prager, Stefan; Zech, Alexander; Aquilante, Francesco; Dreuw, Andreas; Wesolowski, Tomasz A.

    2016-05-01

    The combination of Frozen Density Embedding Theory (FDET) and the Algebraic Diagrammatic Construction (ADC) scheme for the polarization propagator for describing environmental effects on electronically excited states is presented. Two different ways of interfacing and expressing the so-called embedding operator are introduced. The resulting excited states are compared with supermolecular calculations of the total system at the ADC(2) level of theory. Molecular test systems were chosen to investigate molecule-environment interactions of varying strength from dispersion interaction up to multiple hydrogen bonds. The overall difference between the supermolecular and the FDE-ADC calculations in excitation energies is lower than 0.09 eV (max) and 0.032 eV in average, which is well below the intrinsic error of the ADC(2) method itself.

  4. Youth Empowerment Solutions for Peaceful Communities: combining theory and practice in a community-level violence prevention curriculum.

    PubMed

    Zimmerman, Marc A; Stewart, Sarah E; Morrel-Samuels, Susan; Franzen, Susan; Reischl, Thomas M

    2011-05-01

    This article describes the development and evaluation of an after-school curriculum designed to prepare adolescents to prevent violence through community change. This curriculum, part of the Youth Empowerment Solutions for Peaceful Communities (YES) program, is guided by empowerment and ecological theories within a positive youth development context. YES is designed to enhance the capacity of adolescents and adults to work together to plan and implement community change projects. The youth curriculum is organized around six themed units: (a) Youth as Leaders, (b) Learning about Our Community, (c) Improving Our Community, (d) Building Intergenerational Partnerships, (e) Planning for Change, and (f) Action and Reflection. The curriculum was developed through an iterative process. Initially, program staff members documented their activities with youth. These outlines were formalized as curriculum sessions. Each session was reviewed by the program and research staff and revised based on underlying theory and practical application. The curriculum process evaluation includes staff and youth feedback. This theoretically based, field-tested curriculum is designed to be easily adapted and implemented in a diverse range of communities.

  5. Dynamical quantum-electrodynamics embedding: combining time-dependent density functional theory and the near-field method.

    PubMed

    Gao, Yi; Neuhauser, Daniel

    2012-08-21

    We develop an approach for dynamical (ω > 0) embedding of mixed quantum mechanical (QM)/classical (or more precisely QM/electrodynamics) systems with a quantum sub-region, described by time-dependent density functional theory (TDDFT), within a classical sub-region, modeled here by the recently proposed near-field (NF) method. Both sub-systems are propagated simultaneously and are coupled through a common Coulomb potential. As a first step we implement the method to study the plasmonic response of a metal film which is half jellium-like QM and half classical. The resulting response is in good agreement with both full-scale TDDFT and the purely classical NF method. The embedding method is able to describe the optical response of the whole system while capturing quantum mechanical effects, so it is a promising approach for studying electrodynamics in hybrid molecules-metals nanostructures.

  6. Aerodynamic characteristics of wings designed with a combined-theory method to cruise at a Mach number of 4.5

    NASA Technical Reports Server (NTRS)

    Mack, Robert J.

    1988-01-01

    A wind-tunnel study was conducted to determine the capability of a method combining linear theory and shock-expansion theory to design optimum camber surfaces for wings that will fly at high-supersonic/low-hypersonic speeds. Three force models (a flat-plate reference wing and two cambered and twisted wings) were used to obtain aerodynamic lift, drag, and pitching-moment data. A fourth pressure-orifice model was used to obtain surface-pressure data. All four wing models had the same planform, airfoil section, and centerbody area distribution. The design Mach number was 4.5, but data were also obtained at Mach numbers of 3.5 and 4.0. Results of these tests indicated that the use of airfoil thickness as a theoretical optimum, camber-surface design constraint did not improve the aerodynamic efficiency or performance of a wing as compared with a wing that was designed with a zero-thickness airfoil (linear-theory) constraint.

  7. The combination of perception of other individuals and exogenous manipulation of arousal enhances social facilitation as an aftereffect: re-examination of Zajonc's drive theory.

    PubMed

    Ukezono, Masatoshi; Nakashima, Satoshi F; Sudo, Ryunosuke; Yamazaki, Akira; Takano, Yuji

    2015-01-01

    Zajonc's drive theory postulates that arousal enhanced through the perception of the presence of other individuals plays a crucial role in social facilitation (Zajonc, 1965). Here, we conducted two experiments to examine whether the elevation of arousal through a stepping exercise performed in front of others as an exogenous factor causes social facilitation of a cognitive task in a condition where the presence of others does not elevate the arousal level. In the main experiment, as an "aftereffect of social stimulus," we manipulated the presence or absence of others and arousal enhancement before participants conducted the primary cognitive task. The results showed that the strongest social facilitation was induced by the combination of the perception of others and arousal enhancement. In a supplementary experiment, we manipulated these factors by adding the presence of another person during the task. The results showed that the effect of the presence of the other during the primary task is enough on its own to produce facilitation of task performance regardless of the arousal enhancement as an aftereffect of social stimulus. Our study therefore extends the framework of Zajonc's drive theory in that the combination of the perception of others and enhanced arousal as an "aftereffect" was found to induce social facilitation especially when participants did not experience the presence of others while conducting the primary task.

  8. The combination of perception of other individuals and exogenous manipulation of arousal enhances social facilitation as an aftereffect: re-examination of Zajonc’s drive theory

    PubMed Central

    Ukezono, Masatoshi; Nakashima, Satoshi F.; Sudo, Ryunosuke; Yamazaki, Akira; Takano, Yuji

    2015-01-01

    Zajonc’s drive theory postulates that arousal enhanced through the perception of the presence of other individuals plays a crucial role in social facilitation (Zajonc, 1965). Here, we conducted two experiments to examine whether the elevation of arousal through a stepping exercise performed in front of others as an exogenous factor causes social facilitation of a cognitive task in a condition where the presence of others does not elevate the arousal level. In the main experiment, as an “aftereffect of social stimulus,” we manipulated the presence or absence of others and arousal enhancement before participants conducted the primary cognitive task. The results showed that the strongest social facilitation was induced by the combination of the perception of others and arousal enhancement. In a supplementary experiment, we manipulated these factors by adding the presence of another person during the task. The results showed that the effect of the presence of the other during the primary task is enough on its own to produce facilitation of task performance regardless of the arousal enhancement as an aftereffect of social stimulus. Our study therefore extends the framework of Zajonc’s drive theory in that the combination of the perception of others and enhanced arousal as an “aftereffect” was found to induce social facilitation especially when participants did not experience the presence of others while conducting the primary task. PMID:25999906

  9. Electronic structure of LiCoO{sub 2} thin films: A combined photoemission spectroscopy and density functional theory study

    SciTech Connect

    Ensling, David; Thissen, Andreas; Laubach, Stefan; Schmidt, Peter C.; Jaegermann, Wolfram

    2010-11-15

    The electronic properties of LiCoO{sub 2} have been studied by theoretical band-structure calculations (using density functional theory) and experimental methods (photoemission). Synchrotron-induced photoelectron spectroscopy, resonant photoemission spectroscopy (ResPES), and soft x-ray absorption (XAS) have been applied to investigate the electronic structure of both occupied and unoccupied states. High-quality PES spectra were obtained from stoichiometric and highly crystalline LiCoO{sub 2} thin films deposited ''in situ'' by rf magnetron sputtering. An experimental approach of separating oxygen- and cobalt-derived (final) states by ResPES in the valence-band region is presented. The procedure takes advantage of an antiresonant behavior of cobalt-derived states at the 3p-3d excitation threshold. Information about the unoccupied density of states has been obtained by O K XAS. The structure of the Co L absorption edge is compared to semiempirical charge-transfer multiplet calculations. The experimental results are furthermore compared with band-structure calculations considering three different exchange potentials [generalized gradient approximation (GGA), using a nonlocal Hubbard U (GGA+U) and using a hybrid functional (Becke, three-parameter, Lee-Yang-Parr [B3LYP])]. For these different approaches total density of states and partial valence-band density of states have been investigated. The best qualitative agreement with experimental results has been obtained by using a GGA+U functional with U=2.9 eV.

  10. Combining molecular dynamics simulation and transition state theory to evaluate solid-liquid interfacial friction in carbon nanotube membranes

    NASA Astrophysics Data System (ADS)

    Babu, Jeetu S.; Sathian, Sarith P.

    2012-05-01

    A molecular dynamics (MD) methodology based on Eyring theory of reaction rates is proposed for investigating solid-liquid interfacial properties crucial to the development of many nanotechnology applications. The method involves the calculation of activation energy required for the flow process directly from the MD trajectory information. We have applied this methodology to study the behavior of water in hydrophobic confinement in carbon nanotubes (CNTs) and also between graphene sheets. In the case of confined water molecules in CNTs and between graphene sheets the degree of confinement and curvature effects were found to have more influence on the solid-liquid interfacial friction, with almost negligible friction below a certain characteristic dimension in both the cases. This behavior of confined and unconfined water molecules is explained on the basis of molecular interactions and subsequent changes in the activation energy. Analysis based on this method also revealed that a finite amount of friction does exist at the channel entry and exit region. This could limit the flow of liquid molecules through the nanochannels and hence needs to be taken into account in the design of nanofluidic devices.

  11. Using a combined protection motivation theory and health action process approach intervention to promote exercise during pregnancy.

    PubMed

    Gaston, Anca; Prapavessis, Harry

    2014-04-01

    Despite the benefits of exercise during pregnancy, many expectant mothers are inactive. This study examined whether augmenting a protection motivation theory (PMT) intervention with a Health Action Process Approach can enhance exercise behavior change among pregnant women. Sixty inactive pregnant women were randomly assigned to one of three treatment groups: PMT-only, PMT + action-planning, and PMT + action-and-coping-planning. Week-long objective (accelerometer) and subjective (self-report) exercise measures were collected at baseline, and at 1- and 4-weeks post-intervention. Repeated-measures ANOVAs demonstrated that while all participants reported increased exercise from baseline to 1-week post-intervention, participants in both planning groups were significantly more active (p < .001) than those in the PMT-only group by 4-weeks post-intervention (η (2) = .13 and .15 for accelerometer and self-report data, respectively). In conclusion, augmenting a PMT intervention with action or action-and-coping-planning can enhance exercise behavior change in pregnant women.

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

    PubMed

    Whalley, Lisa; Stone, Daniel; Heard, Dwayne

    2014-01-01

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

  13. Deriving C4 photosynthetic parameters from combined gas exchange and chlorophyll fluorescence using an Excel tool: theory and practice.

    PubMed

    Bellasio, Chandra; Beerling, David J; Griffiths, Howard

    2016-06-01

    The higher photosynthetic potential of C4 plants has led to extensive research over the past 50 years, including C4 -dominated natural biomes, crops such as maize, or for evaluating the transfer of C4 traits into C3 lineages. Photosynthetic gas exchange can be measured in air or in a 2% Oxygen mixture using readily available commercial gas exchange and modulated PSII fluorescence systems. Interpretation of these data, however, requires an understanding (or the development) of various modelling approaches, which limit the use by non-specialists. In this paper we present an accessible summary of the theory behind the analysis and derivation of C4 photosynthetic parameters, and provide a freely available Excel Fitting Tool (EFT), making rigorous C4 data analysis accessible to a broader audience. Outputs include those defining C4 photochemical and biochemical efficiency, the rate of photorespiration, bundle sheath conductance to CO2 diffusion and the in vivo biochemical constants for PEP carboxylase. The EFT compares several methodological variants proposed by different investigators, allowing users to choose the level of complexity required to interpret data. We provide a complete analysis of gas exchange data on maize (as a model C4 organism and key global crop) to illustrate the approaches, their analysis and interpretation. © 2015 John Wiley & Sons Ltd. PMID:26286697

  14. Atomic-scale wear of amorphous hydrogenated carbon during intermittent contact: a combined study using experiment, simulation, and theory.

    PubMed

    Vahdat, Vahid; Ryan, Kathleen E; Keating, Pamela L; Jiang, Yijie; Adiga, Shashishekar P; Schall, J David; Turner, Kevin T; Harrison, Judith A; Carpick, Robert W

    2014-07-22

    In this study, we explore the wear behavior of amplitude modulation atomic force microscopy (AM-AFM, an intermittent-contact AFM mode) tips coated with a common type of diamond-like carbon, amorphous hydrogenated carbon (a-C:H), when scanned against an ultra-nanocrystalline diamond (UNCD) sample both experimentally and through molecular dynamics (MD) simulations. Finite element analysis is utilized in a unique way to create a representative geometry of the tip to be simulated in MD. To conduct consistent and quantitative experiments, we apply a protocol that involves determining the tip-sample interaction geometry, calculating the tip-sample force and normal contact stress over the course of the wear test, and precisely quantifying the wear volume using high-resolution transmission electron microscopy imaging. The results reveal gradual wear of a-C:H with no sign of fracture or plastic deformation. The wear rate of a-C:H is consistent with a reaction-rate-based wear theory, which predicts an exponential dependence of the rate of atom removal on the average normal contact stress. From this, kinetic parameters governing the wear process are estimated. MD simulations of an a-C:H tip, whose radius is comparable to the tip radii used in experiments, making contact with a UNCD sample multiple times exhibit an atomic-level removal process. The atomistic wear events observed in the simulations are correlated with under-coordinated atomic species at the contacting surfaces.

  15. Deriving C4 photosynthetic parameters from combined gas exchange and chlorophyll fluorescence using an Excel tool: theory and practice.

    PubMed

    Bellasio, Chandra; Beerling, David J; Griffiths, Howard

    2016-06-01

    The higher photosynthetic potential of C4 plants has led to extensive research over the past 50 years, including C4 -dominated natural biomes, crops such as maize, or for evaluating the transfer of C4 traits into C3 lineages. Photosynthetic gas exchange can be measured in air or in a 2% Oxygen mixture using readily available commercial gas exchange and modulated PSII fluorescence systems. Interpretation of these data, however, requires an understanding (or the development) of various modelling approaches, which limit the use by non-specialists. In this paper we present an accessible summary of the theory behind the analysis and derivation of C4 photosynthetic parameters, and provide a freely available Excel Fitting Tool (EFT), making rigorous C4 data analysis accessible to a broader audience. Outputs include those defining C4 photochemical and biochemical efficiency, the rate of photorespiration, bundle sheath conductance to CO2 diffusion and the in vivo biochemical constants for PEP carboxylase. The EFT compares several methodological variants proposed by different investigators, allowing users to choose the level of complexity required to interpret data. We provide a complete analysis of gas exchange data on maize (as a model C4 organism and key global crop) to illustrate the approaches, their analysis and interpretation. © 2015 John Wiley & Sons Ltd.

  16. Dynamical screening effects in correlated electron materials-a progress report on combined many-body perturbation and dynamical mean field theory: 'GW + DMFT'.

    PubMed

    Biermann, Silke

    2014-04-30

    We give a summary of recent progress in the field of electronic structure calculations for materials with strong electronic Coulomb correlations. The discussion focuses on developments beyond the by now well established combination of density functional and dynamical mean field theory dubbed 'LDA + DMFT'. It is organized around the description of dynamical screening effects in the solid. Indeed, screening in the solid gives rise to dynamical local Coulomb interactions U(ω) (Aryasetiawan et al 2004 Phys. Rev. B 70 195104), and this frequency dependence leads to effects that cannot be neglected in a truly first principles description. We review the recently introduced extension of LDA + DMFT to dynamical local Coulomb interactions 'LDA + U(ω) + DMFT' (Casula et al 2012 Phys. Rev. B 85 035115, Werner et al 2012 Nature Phys. 1745-2481). A reliable description of dynamical screening effects is also a central ingredient of the 'GW + DMFT' scheme (Biermann et al 2003 Phys. Rev. Lett. 90 086402), a combination of many-body perturbation theory in Hedin's GW approximation and dynamical mean field theory. Recently, the first GW + DMFT calculations including dynamical screening effects for real materials have been achieved, with applications to SrV O3 (Tomczak et al 2012 Europhys. Lett. 100 67001, Tomczak et al Phys. Rev. B submitted (available electronically as arXiv:1312.7546)) and adatom systems on surfaces (Hansmann et al 2013 Phys. Rev. Lett. 110 166401). We review these and comment on further perspectives in the field. This review is an attempt to put elements of the original works into the broad perspective of the development of truly first principles techniques for correlated electron materials.

  17. Dynamical screening effects in correlated electron materials-a progress report on combined many-body perturbation and dynamical mean field theory: 'GW + DMFT'.

    PubMed

    Biermann, Silke

    2014-04-30

    We give a summary of recent progress in the field of electronic structure calculations for materials with strong electronic Coulomb correlations. The discussion focuses on developments beyond the by now well established combination of density functional and dynamical mean field theory dubbed 'LDA + DMFT'. It is organized around the description of dynamical screening effects in the solid. Indeed, screening in the solid gives rise to dynamical local Coulomb interactions U(ω) (Aryasetiawan et al 2004 Phys. Rev. B 70 195104), and this frequency dependence leads to effects that cannot be neglected in a truly first principles description. We review the recently introduced extension of LDA + DMFT to dynamical local Coulomb interactions 'LDA + U(ω) + DMFT' (Casula et al 2012 Phys. Rev. B 85 035115, Werner et al 2012 Nature Phys. 1745-2481). A reliable description of dynamical screening effects is also a central ingredient of the 'GW + DMFT' scheme (Biermann et al 2003 Phys. Rev. Lett. 90 086402), a combination of many-body perturbation theory in Hedin's GW approximation and dynamical mean field theory. Recently, the first GW + DMFT calculations including dynamical screening effects for real materials have been achieved, with applications to SrV O3 (Tomczak et al 2012 Europhys. Lett. 100 67001, Tomczak et al Phys. Rev. B submitted (available electronically as arXiv:1312.7546)) and adatom systems on surfaces (Hansmann et al 2013 Phys. Rev. Lett. 110 166401). We review these and comment on further perspectives in the field. This review is an attempt to put elements of the original works into the broad perspective of the development of truly first principles techniques for correlated electron materials. PMID:24722486

  18. [Combination of acupoints based on the theory of qi tonification, blood regulation and strengthening the primary source].

    PubMed

    Yu, Jian-Chun; Han, Ying-Ying; Cheng, Hai-Yan; Zhang, Xue-Zhu; Zhao, Lan; Kan, Bo-Hong; Jia, Yu-Jie; Han, Jing-Xian

    2011-09-01

    The acupuncture technique of tonifying qi, regulating blood and strengthening the primary source of human life is established on the base of the new pathology of dementia due to dysfunction of sanjiao by Prof. HAN Jing-xian. It is held that Tanzhong (CV 17), Zhongwan (CV 12), Qihai (CV 6), Xuehai (SP 10), Zusanli(ST 36) and Waiguan (TE 5) were the basic points for treatment of dementia. There are 3 characteristics of the point combination. Firstly, emphasis should be put on regulation of the stomach and the spleen so as to promote transportation, transformation and distribution; secondly, monarch, minister, assistant and guide points should be selected on the base of meridians, and more attention should be paid to the entity and connections among organs; and thirdly, treatment should be given according to physiological functions of the viscera. PMID:21972634

  19. Screening and nonlocal correlations in the extended Hubbard model from self-consistent combined GW and dynamical mean field theory

    NASA Astrophysics Data System (ADS)

    Ayral, Thomas; Biermann, Silke; Werner, Philipp

    2013-03-01

    We describe a recent implementation of the combined GW and dynamical mean field method (GW+DMFT) for the two-dimensional Hubbard model with onsite and nearest-neighbor repulsion. We clarify the relation of the GW+DMFT scheme to alternative approaches in the literature, and discuss the corresponding approximations to the free-energy functional of the model. Furthermore, we describe a numerically exact technique for the solution of the GW+DMFT equations, namely, the hybridization expansion continuous-time algorithm for impurity models with retarded interactions. We compute the low-temperature phase diagram of the half-filled extended Hubbard model, addressing the metal-insulator transition at small intersite interactions and the transition to a charge-ordered state for stronger intersite repulsions. GW+DMFT introduces a nontrivial momentum dependence into the many-body self-energy and polarization. We find that the charge fluctuations included in the present approach have a larger impact on the latter than on the former. Finally, within the GW+DMFT framework, as in extended DMFT, the intersite repulsion translates into a frequency dependence of the local effective interaction. We analyze this dependence and show how it affects the local spectral function.

  20. An Excel tool for deriving key photosynthetic parameters from combined gas exchange and chlorophyll fluorescence: theory and practice.

    PubMed

    Bellasio, Chandra; Beerling, David J; Griffiths, Howard

    2016-06-01

    Combined photosynthetic gas exchange and modulated fluorometres are widely used to evaluate physiological characteristics associated with phenotypic and genotypic variation, whether in response to genetic manipulation or resource limitation in natural vegetation or crops. After describing relatively simple experimental procedures, we present the theoretical background to the derivation of photosynthetic parameters, and provide a freely available Excel-based fitting tool (EFT) that will be of use to specialists and non-specialists alike. We use data acquired in concurrent variable fluorescence-gas exchange experiments, where A/Ci and light-response curves have been measured under ambient and low oxygen. From these data, the EFT derives light respiration, initial PSII (photosystem II) photochemical yield, initial quantum yield for CO2 fixation, fraction of incident light harvested by PSII, initial quantum yield for electron transport, electron transport rate, rate of photorespiration, stomatal limitation, Rubisco (ribulose 1·5-bisphosphate carboxylase/oxygenase) rate of carboxylation and oxygenation, Rubisco specificity factor, mesophyll conductance to CO2 diffusion, light and CO2 compensation point, Rubisco apparent Michaelis-Menten constant, and Rubisco CO2 -saturated carboxylation rate. As an example, a complete analysis of gas exchange data on tobacco plants is provided. We also discuss potential measurement problems and pitfalls, and suggest how such empirical data could subsequently be used to parameterize predictive photosynthetic models.

  1. Effect of Tai Chi Exercise Combined with Mental Imagery Theory in Improving Balance in a Diabetic and Elderly Population

    PubMed Central

    Alsubiheen, Abdulrahman; Petrofsky, Jerrold; Daher, Noha; Lohman, Everett; Balbas, Edward

    2015-01-01

    Background One of the effects of diabetes mellitus (DM), peripheral neuropathy, affects the sensation in the feet and can increase the chance of falling. The purpose of the study was to investigate the effect of 8 weeks of Tai Chi (TC) training combined with mental imagery (MI) on improving balance in people with diabetes and an age matched control group. Material/Methods Seventeen healthy subjects and 12 diabetic sedentary subjects ranging from 40–80 years of age were recruited. All subjects in both groups attended a Yang style of TC class using MI strategies, 2 sessions a week for 8 weeks. Each session was one hour long. Measures were taken using a balance platform test, an Activities-specific Balance Confidence (ABC) Scale, a one leg standing test (OLS), functional reach test (FRT) and hemoglobin A1C. These measures were taken twice, pre and post-study, for both groups. Results Both groups experienced significant improvements in ABC, OLS, FRT (P<0.01) after completing 8 weeks of TC exercise with no significant improvement between groups. Subjects using the balance platform test demonstrated improvement in balance in all different tasks with no significant change between groups. There was no significant change in HbA1C for the diabetic group. Conclusions All results showed an improvement in balance in the diabetic and the control groups; however, no significant difference between the groups was observed. Since the DM group had more problems with balance impairment at baseline than the control, the diabetic group showed the most benefit from the TC exercise. PMID:26454826

  2. Investigation on the neutral and anionic BxAlyH2 (x + y = 7, 8, 9) clusters using density functional theory combined with photoelectron spectroscopy.

    PubMed

    Ding, Li-Ping; Shao, Peng; Lu, Cheng; Zhang, Fang-Hui; Ding, Lei; Yuan, Tao Li

    2016-08-17

    The structure and bonding nature of neutral and negatively charged BxAlyH2 (x + y = 7, 8, 9) clusters are investigated with the aid of previously published experimental photoelectron spectra combined with the present density functional theory calculations. The comparison between the experimental photoelectron spectra and theoretical simulated spectra helps to identify the ground state structures. The accuracy of the obtained ground state structures is further verified by calculating their adiabatic electron affinities and vertical detachment energies and comparing them against available experimental data. The results show that the structures of BxAlyH2 transform from three-dimensional to planar structures as the number of boron atoms increases. Moreover, boron atoms tend to bind together forming Bn units. The hydrogen atoms prefer to bind with boron atoms rather than aluminum atoms. The analyses of the molecular orbital on the ground state structures further support the abovementioned results. PMID:27499430

  3. Solution Structures of Highly Active Molecular Ir Water-Oxidation Catalysts from Density Functional Theory Combined with High-Energy X-ray Scattering and EXAFS Spectroscopy.

    PubMed

    Yang, Ke R; Matula, Adam J; Kwon, Gihan; Hong, Jiyun; Sheehan, Stafford W; Thomsen, Julianne M; Brudvig, Gary W; Crabtree, Robert H; Tiede, David M; Chen, Lin X; Batista, Victor S

    2016-05-01

    The solution structures of highly active Ir water-oxidation catalysts are elucidated by combining density functional theory, high-energy X-ray scattering (HEXS), and extended X-ray absorption fine structure (EXAFS) spectroscopy. We find that the catalysts are Ir dimers with mono-μ-O cores and terminal anionic ligands, generated in situ through partial oxidation of a common catalyst precursor. The proposed structures are supported by (1)H and (17)O NMR, EPR, resonance Raman and UV-vis spectra, electrophoresis, etc. Our findings are particularly valuable to understand the mechanism of water oxidation by highly reactive Ir catalysts. Importantly, our DFT-EXAFS-HEXS methodology provides a new in situ technique for characterization of active species in catalytic systems. PMID:27087202

  4. Analysis of three-dimensional-cavity-backed aperture antennas using a Combined Finite Element Method/Method of Moments/Geometrical Theory of Diffraction technique

    NASA Technical Reports Server (NTRS)

    Reddy, C. J.; Deshpande, M. D.; Cockrell, C. R.; Beck, F. B.

    1995-01-01

    A combined finite element method (FEM) and method of moments (MoM) technique is presented to analyze the radiation characteristics of a cavity-fed aperture in three dimensions. Generalized feed modeling has been done using the modal expansion of fields in the feed structure. Numerical results for some feeding structures such as a rectangular waveguide, circular waveguide, and coaxial line are presented. The method also uses the geometrical theory of diffraction (GTD) to predict the effect of a finite ground plane on radiation characteristics. Input admittance calculations for open radiating structures such as a rectangular waveguide, a circular waveguide, and a coaxial line are shown. Numerical data for a coaxial-fed cavity with finite ground plane are verified with experimental data.

  5. Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation.

    PubMed

    Bao, Junwei Lucas; Zhang, Xin; Truhlar, Donald G

    2016-06-22

    Understanding the falloff in rate constants of gas-phase unimolecular reaction rate constants as the pressure is lowered is a fundamental problem in chemical kinetics, with practical importance for combustion, atmospheric chemistry, and essentially all gas-phase reaction mechanisms. In the present work, we use our recently developed system-specific quantum RRK theory, calibrated by canonical variational transition state theory with small-curvature tunneling, combined with the Lindemann-Hinshelwood mechanism, to model the dissociation reaction of fluoroform (CHF3), which provides a definitive test for falloff modeling. Our predicted pressure-dependent thermal rate constants are in excellent agreement with experimental values over a wide range of pressures and temperatures. The present validation of our methodology, which is able to include variational transition state effects, multidimensional tunneling based on the directly calculated potential energy surface along the tunneling path, and torsional and other vibrational anharmonicity, together with state-of-the-art reaction-path-based direct dynamics calculations, is important because the method is less empirical than models routinely used for generating full mechanisms, while also being simpler in key respects than full master equation treatments and the full reduced falloff curve and modified strong collision methods of Troe. PMID:27273734

  6. Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation.

    PubMed

    Bao, Junwei Lucas; Zhang, Xin; Truhlar, Donald G

    2016-06-22

    Understanding the falloff in rate constants of gas-phase unimolecular reaction rate constants as the pressure is lowered is a fundamental problem in chemical kinetics, with practical importance for combustion, atmospheric chemistry, and essentially all gas-phase reaction mechanisms. In the present work, we use our recently developed system-specific quantum RRK theory, calibrated by canonical variational transition state theory with small-curvature tunneling, combined with the Lindemann-Hinshelwood mechanism, to model the dissociation reaction of fluoroform (CHF3), which provides a definitive test for falloff modeling. Our predicted pressure-dependent thermal rate constants are in excellent agreement with experimental values over a wide range of pressures and temperatures. The present validation of our methodology, which is able to include variational transition state effects, multidimensional tunneling based on the directly calculated potential energy surface along the tunneling path, and torsional and other vibrational anharmonicity, together with state-of-the-art reaction-path-based direct dynamics calculations, is important because the method is less empirical than models routinely used for generating full mechanisms, while also being simpler in key respects than full master equation treatments and the full reduced falloff curve and modified strong collision methods of Troe.

  7. Combining linear polarization spectroscopy and the Representative Layer Theory to measure the Beer-Lambert law absorbance of highly scattering materials.

    PubMed

    Gobrecht, Alexia; Bendoula, Ryad; Roger, Jean-Michel; Bellon-Maurel, Véronique

    2015-01-01

    Visible and Near Infrared (Vis-NIR) Spectroscopy is a powerful non destructive analytical method used to analyze major compounds in bulk materials and products and requiring no sample preparation. It is widely used in routine analysis and also in-line in industries, in-vivo with biomedical applications or in-field for agricultural and environmental applications. However, highly scattering samples subvert Beer-Lambert law's linear relationship between spectral absorbance and the concentrations. Instead of spectral pre-processing, which is commonly used by Vis-NIR spectroscopists to mitigate the scattering effect, we put forward an optical method, based on Polarized Light Spectroscopy to improve the absorbance signal measurement on highly scattering samples. This method selects part of the signal which is less impacted by scattering. The resulted signal is combined in the Absorption/Remission function defined in Dahm's Representative Layer Theory to compute an absorbance signal fulfilling Beer-Lambert's law, i.e. being linearly related to concentration of the chemicals composing the sample. The underpinning theories have been experimentally evaluated on scattering samples in liquid form and in powdered form. The method produced more accurate spectra and the Pearson's coefficient assessing the linearity between the absorbance spectra and the concentration of the added dye improved from 0.94 to 0.99 for liquid samples and 0.84-0.97 for powdered samples. PMID:25467494

  8. Combining Persuasive Technology With Behavioral Theory to Support Weight Maintenance Through a Mobile Phone App: Protocol for the MotiMate App

    PubMed Central

    Hendrie, Gilly A; Freyne, Jill

    2016-01-01

    Background The prevalence of health-focused mobile phone apps available for download increases daily, with weight management apps being among the most proliferative. However, most lack theoretic grounding or evidence of efficacy. There is a significant body of literature which provides evidence for behaviors which are associated with successful weight loss maintenance. Behavioral theory also provides further insight regarding successful behavior change and maintenance. Objective We aimed to apply this knowledge to the development of the functionality of an app targeting weight loss maintenance. Methods We have subsequently undertaken the development of a persuasive and behavior targeting mobile app (MotiMate) to assist in maintenance of weight loss. MotiMate combines persuasive and behavior change theories in a practical targeted tool through its motivational messages, personalized feedback, and intelligent supportive tools to manage weight, food, exercise, mood and stress. Results The development and trial of MotiMate received funding support in May 2014. All 88 volunteers started the trial by December 2014 and were in the process of completing their final visits when this paper was submitted (May 2015). Data analysis is currently underway. Conclusions The paper has presented a scientifically informed mobile phone app to support weight loss maintenance. Further evaluation of its efficacy is in progress. Trial Registration ANZCTR 12614000474651; https://www.anzctr.org.au/Trial/Registration/TrialReview.aspx?id=366120 (Archived by WebCite at http://www.webcitation.org/6eJeQiKxi). PMID:26747725

  9. Combining linear polarization spectroscopy and the Representative Layer Theory to measure the Beer-Lambert law absorbance of highly scattering materials.

    PubMed

    Gobrecht, Alexia; Bendoula, Ryad; Roger, Jean-Michel; Bellon-Maurel, Véronique

    2015-01-01

    Visible and Near Infrared (Vis-NIR) Spectroscopy is a powerful non destructive analytical method used to analyze major compounds in bulk materials and products and requiring no sample preparation. It is widely used in routine analysis and also in-line in industries, in-vivo with biomedical applications or in-field for agricultural and environmental applications. However, highly scattering samples subvert Beer-Lambert law's linear relationship between spectral absorbance and the concentrations. Instead of spectral pre-processing, which is commonly used by Vis-NIR spectroscopists to mitigate the scattering effect, we put forward an optical method, based on Polarized Light Spectroscopy to improve the absorbance signal measurement on highly scattering samples. This method selects part of the signal which is less impacted by scattering. The resulted signal is combined in the Absorption/Remission function defined in Dahm's Representative Layer Theory to compute an absorbance signal fulfilling Beer-Lambert's law, i.e. being linearly related to concentration of the chemicals composing the sample. The underpinning theories have been experimentally evaluated on scattering samples in liquid form and in powdered form. The method produced more accurate spectra and the Pearson's coefficient assessing the linearity between the absorbance spectra and the concentration of the added dye improved from 0.94 to 0.99 for liquid samples and 0.84-0.97 for powdered samples.

  10. Theoretical study of the ammonia nitridation rate on an Fe (100) surface: A combined density functional theory and kinetic Monte Carlo study

    NASA Astrophysics Data System (ADS)

    Yeo, Sang Chul; Lo, Yu Chieh; Li, Ju; Lee, Hyuck Mo

    2014-10-01

    Ammonia (NH3) nitridation on an Fe surface was studied by combining density functional theory (DFT) and kinetic Monte Carlo (kMC) calculations. A DFT calculation was performed to obtain the energy barriers (Eb) of the relevant elementary processes. The full mechanism of the exact reaction path was divided into five steps (adsorption, dissociation, surface migration, penetration, and diffusion) on an Fe (100) surface pre-covered with nitrogen. The energy barrier (Eb) depended on the N surface coverage. The DFT results were subsequently employed as a database for the kMC simulations. We then evaluated the NH3 nitridation rate on the N pre-covered Fe surface. To determine the conditions necessary for a rapid NH3 nitridation rate, the eight reaction events were considered in the kMC simulations: adsorption, desorption, dissociation, reverse dissociation, surface migration, penetration, reverse penetration, and diffusion. This study provides a real-time-scale simulation of NH3 nitridation influenced by nitrogen surface coverage that allowed us to theoretically determine a nitrogen coverage (0.56 ML) suitable for rapid NH3 nitridation. In this way, we were able to reveal the coverage dependence of the nitridation reaction using the combined DFT and kMC simulations.

  11. Theoretical study of the ammonia nitridation rate on an Fe (100) surface: A combined density functional theory and kinetic Monte Carlo study

    SciTech Connect

    Yeo, Sang Chul; Lee, Hyuck Mo; Lo, Yu Chieh; Li, Ju

    2014-10-07

    Ammonia (NH{sub 3}) nitridation on an Fe surface was studied by combining density functional theory (DFT) and kinetic Monte Carlo (kMC) calculations. A DFT calculation was performed to obtain the energy barriers (E{sub b}) of the relevant elementary processes. The full mechanism of the exact reaction path was divided into five steps (adsorption, dissociation, surface migration, penetration, and diffusion) on an Fe (100) surface pre-covered with nitrogen. The energy barrier (E{sub b}) depended on the N surface coverage. The DFT results were subsequently employed as a database for the kMC simulations. We then evaluated the NH{sub 3} nitridation rate on the N pre-covered Fe surface. To determine the conditions necessary for a rapid NH{sub 3} nitridation rate, the eight reaction events were considered in the kMC simulations: adsorption, desorption, dissociation, reverse dissociation, surface migration, penetration, reverse penetration, and diffusion. This study provides a real-time-scale simulation of NH{sub 3} nitridation influenced by nitrogen surface coverage that allowed us to theoretically determine a nitrogen coverage (0.56 ML) suitable for rapid NH{sub 3} nitridation. In this way, we were able to reveal the coverage dependence of the nitridation reaction using the combined DFT and kMC simulations.

  12. High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory

    PubMed Central

    Xiao, Ruijuan; Li, Hong; Chen, Liquan

    2015-01-01

    Looking for solid state electrolytes with fast lithium ion conduction is an important prerequisite for developing all-solid-state lithium secondary batteries. By combining the simulation techniques in different levels of accuracy, e.g. the bond-valence (BV) method and the density functional theory (DFT), a high-throughput design and optimization scheme is proposed for searching fast lithium ion conductors as candidate solid state electrolytes for lithium rechargeable batteries. The screening from more than 1000 compounds is performed through BV-based method, and the ability to predict reliable tendency of the Li+ migration energy barriers is confirmed by comparing with the results from DFT calculations. β-Li3PS4 is taken as a model system to demonstrate the application of this combination method in optimizing properties of solid electrolytes. By employing the high-throughput DFT simulations to more than 200 structures of the doping derivatives of β-Li3PS4, the effects of doping on the ionic conductivities in this material are predicted by the BV calculations. The O-doping scheme is proposed as a promising way to improve the kinetic properties of this materials, and the validity of the optimization is proved by the first-principles molecular dynamics (FPMD) simulations. PMID:26387639

  13. Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces.

    PubMed

    de Lara-Castells, María Pilar; Bartolomei, Massimiliano; Mitrushchenkov, Alexander O; Stoll, Hermann

    2015-11-21

    The accuracy and transferability of the electronic structure approach combining dispersionless density functional theory (DFT) [K. Pernal et al., Phys. Rev. Lett. 103, 263201 (2009)] with the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)], are validated for the interaction between the noble-gas Ne, Ar, Kr, and Xe atoms and coronene/graphene/graphite surfaces. This approach uses the method of increments for surface cluster models to extract intermonomer dispersion-like (2- and 3-body) correlation terms at coupled cluster singles and doubles and perturbative triples level, while periodic dispersionless density functionals calculations are performed to estimate the sum of Hartree-Fock and intramonomer correlation contributions. Dispersion energy contributions are also obtained using DFT-based symmetry-adapted perturbation theory [SAPT(DFT)]. An analysis of the structure of the X/surface (X = Ne, Ar, Kr, and Xe) interaction energies shows the excellent transferability properties of the leading intermonomer correlation contributions across the sequence of noble-gas atoms, which are also discussed using the Drude oscillator model. We further compare these results with van der Waals-(vdW)-corrected DFT-based approaches. As a test of accuracy, the energies of the low-lying nuclear bound states supported by the laterally averaged X/graphite potentials (X = (3)He, (4)He, Ne, Ar, Kr, and Xe) are calculated and compared with the best estimations from experimental measurements and an atom-bond potential model using the ab initio-assisted fine-tuning of semiempirical parameters. The bound-state energies determined differ by less than 6-7 meV (6%) from the atom-bond potential model. The crucial importance of including incremental 3-body dispersion-type terms is clearly demonstrated, showing that the SAPT(DFT) approach effectively account for these terms. With the deviations from the best experimental-based estimations smaller than 2.3 meV (1.9%), the accuracy of

  14. Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces

    SciTech Connect

    Lara-Castells, María Pilar de Bartolomei, Massimiliano; Mitrushchenkov, Alexander O.; Stoll, Hermann

    2015-11-21

    The accuracy and transferability of the electronic structure approach combining dispersionless density functional theory (DFT) [K. Pernal et al., Phys. Rev. Lett. 103, 263201 (2009)] with the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)], are validated for the interaction between the noble-gas Ne, Ar, Kr, and Xe atoms and coronene/graphene/graphite surfaces. This approach uses the method of increments for surface cluster models to extract intermonomer dispersion-like (2- and 3-body) correlation terms at coupled cluster singles and doubles and perturbative triples level, while periodic dispersionless density functionals calculations are performed to estimate the sum of Hartree-Fock and intramonomer correlation contributions. Dispersion energy contributions are also obtained using DFT-based symmetry-adapted perturbation theory [SAPT(DFT)]. An analysis of the structure of the X/surface (X = Ne, Ar, Kr, and Xe) interaction energies shows the excellent transferability properties of the leading intermonomer correlation contributions across the sequence of noble-gas atoms, which are also discussed using the Drude oscillator model. We further compare these results with van der Waals-(vdW)-corrected DFT-based approaches. As a test of accuracy, the energies of the low-lying nuclear bound states supported by the laterally averaged X/graphite potentials (X = {sup 3}He, {sup 4}He, Ne, Ar, Kr, and Xe) are calculated and compared with the best estimations from experimental measurements and an atom-bond potential model using the ab initio-assisted fine-tuning of semiempirical parameters. The bound-state energies determined differ by less than 6–7 meV (6%) from the atom-bond potential model. The crucial importance of including incremental 3-body dispersion-type terms is clearly demonstrated, showing that the SAPT(DFT) approach effectively account for these terms. With the deviations from the best experimental-based estimations smaller than 2.3 meV (1.9%), the

  15. Potassium-induced effect on structure and chemical activity of CuxO/Cu(111) (x≤2) surface: A combined scanning tunneling microscopy and density functional theory study

    DOE PAGESBeta

    Liu, Ping; An, Wei; Stacchiola, Dario; Xu, Fang

    2015-10-16

    Potassium (K) plays an essential role in promoting catalytic reaction in many established industrial catalytic processes. Here, we report a combined study using scanning tunneling microscopy (STM) and density functional theory (DFT) in understanding the effect of depositing K on the atomic and electronic structures as well as chemical activities of CuxO/Cu(111) (x≤2). The DFT calculations observe a pseudomorphic growth of K on CuxO/Cu(111) up to 0.19 monolayer (ML) of coverage, where K binds the surface via strong ionic interaction with chemisorbed oxygen and the relatively weak electrostatic interactions with copper ions, lower and upper oxygen on the CuxO rings.more » The simulated STM pattern based on the DFT results agrees well with the experimental observations. The deposited K displays great impact on the surface electronic structure of CuxO/Cu(111), which induces significant reduction in work function and leads to a strong electron polarization on the surface. The promotion of K on the surface binding properties is selective. It varies depending on the nature of adsorbates. According to our results, K has little effect on surface acidity, while it enhances the surface basicity significantly. As a consequence, the presence of K does not help for CO adsorption on CuxO/Cu(111), but being able to accelerate the activation of CO2. Thus, such promotion strongly depends on the combinations from both geometric and electronic effects. Our results highlight the origin of promoting effect of alkalis in the design of catalysts for the complex reactions.« less

  16. Solvation Mechanism of Task-Specific Ionic Liquids in Water: A Combined Investigation Using Classical Molecular Dynamics and Density Functional Theory.

    PubMed

    Yuvaraj, Surya V J; Zhdanov, Ravil K; Belosludov, Rodion V; Belosludov, Vladimir R; Subbotin, Oleg S; Kanie, Kiyoshi; Funaki, Kenji; Muramatsu, Atsushi; Nakamura, Takashi; Kawazoe, Yoshiyuki

    2015-10-01

    The solvation behavior of task-specific ionic liquids (TSILs) containing a common, L-histidine derived imidazolium cation [C20H28N3O3](+) and different anions, bromide-[Br](-) and bis(trifluoromethylsulfonyl)amide-[NTF2](-), in water is examined, computationally. These amino acid functionalized ionic liquids (ILs) are taken into account because of their ability to react with rare earth metal salts. It has been noted that the TSIL with [Br](-) is more soluble than its counterpart TSIL with [NTF2](-), experimentally. In this theoretical work, the combined classical molecular dynamics (CMD) and density functional theory (DFT) calculations are performed to study the behavior of the bulk phase of these two TSILs in the vicinity of water (H2O) molecules with different concentrations. Initially, all the constructed systems are equilibrated using the CMD method. The final structures of the equilibrated systems are extracted for DFT calculations. Under CMD operation, the radial distribution function (RDF) plots and viscosity of TSILs are analyzed to understand the effect of water on TSILs. In the DFT regime, binding energy per H2O, charge transfer, charge density mapping, and electronic density of states (EDOS) analyses are done. The CMD results along with the DFT results are consolidated to support the hydrophilic and hydrophobic nature of the TSILs. Interestingly, we have found a strong correlation between the viscosity and the EDOS results that leads to an understanding of the hydration properties of the TSILs.

  17. Phase diagram of the CulnSe{sub 2}-CuGaSe{sub 2} pseudobinary system studied by combined ab initio density functional theory and thermodynamic calculation

    SciTech Connect

    Xue, H. T.; Tang, F. L.; Lu, W. J.; Li, X. K.; Zhang, Y.; Feng, Y. D.

    2014-08-07

    The phase diagram of the CuInSe{sub 2}-CuGaSe{sub 2} pseudobinary system was determined using a combination of special quasirandom structure approach, ab initio density functional theory calculations, and thermodynamic modelling. It is shown that the CuIn{sub 1−x}Ga{sub x}Se{sub 2} solution phase has a tendency to phase separation at low temperature. The calculated consolute temperature is 485 K. It is found that both the binodal and spinodal curves are significantly asymmetric and on both curves there are a local maximum and a local minimum, which have not been reported in the previous studies. Our phase diagram can well explain the finding that the inhomogeneity of CuIn{sub 0.25}Ga{sub 0.75}Se{sub 2} is higher than that of CuIn{sub 0.75}Ga{sub 0.25}Se{sub 2} at the same temperature, while the previous phase diagrams cannot. Hence, our phase diagram should be more reliable and applicable.

  18. CuPc/Au(1 1 0): Determination of the azimuthal alignment by a combination of angle-resolved photoemission and density functional theory

    PubMed Central

    Lüftner, Daniel; Milko, Matus; Huppmann, Sophia; Scholz, Markus; Ngyuen, Nam; Wießner, Michael; Schöll, Achim; Reinert, Friedrich; Puschnig, Peter

    2014-01-01

    Here we report on a combined experimental and theoretical study on the structural and electronic properties of a monolayer of Copper-Phthalocyanine (CuPc) on the Au(1 1 0) surface. Low-energy electron diffraction reveals a commensurate overlayer unit cell containing one adsorbate species. The azimuthal alignment of the CuPc molecule is revealed by comparing experimental constant binding energy (kxky)-maps using angle-resolved photoelectron spectroscopy with theoretical momentum maps of the free molecule's highest occupied molecular orbital (HOMO). This structural information is confirmed by total energy calculations within the framework of van-der-Waals corrected density functional theory. The electronic structure is further analyzed by computing the molecule-projected density of states, using both a semi-local and a hybrid exchange-correlation functional. In agreement with experiment, the HOMO is located about 1.2 eV below the Fermi-level, while there is no significant charge transfer into the molecule and the CuPc LUMO remains unoccupied on the Au(1 1 0) surface. PMID:25284953

  19. CO2 capture properties of alkaline earth metal oxides and hydroxides: A combined density functional theory and lattice phonon dynamics study

    NASA Astrophysics Data System (ADS)

    Duan, Yuhua; Sorescu, Dan C.

    2010-08-01

    By combining density functional theory and lattice phonon dynamics, the thermodynamic properties of CO2 absorption/desorption reactions with alkaline earth metal oxides MO and hydroxides M(OH)2 (where M=Be,Mg,Ca,Sr,Ba) are analyzed. The heats of reaction and the chemical potential changes of these solids upon CO2 capture reactions have been calculated and used to evaluate the energy costs. Relative to CaO, a widely used system in practical applications, MgO and Mg(OH)2 systems were found to be better candidates for CO2 sorbent applications due to their lower operating temperatures (600-700 K). In the presence of H2O, MgCO3 can be regenerated into Mg(OH)2 at low temperatures or into MgO at high temperatures. This transition temperature depends not only on the CO2 pressure but also on the H2O pressure. Based on our calculated results and by comparing with available experimental data, we propose a general computational search methodology which can be used as a general scheme for screening a large number of solids for use as CO2 sorbents.

  20. Photovoltaic Properties of Two-Dimensional (CH3NH3)2Pb(SCN)2I2 Perovskite: A Combined Experimental and Density Functional Theory Study.

    PubMed

    Xiao, Zewen; Meng, Weiwei; Saparov, Bayrammurad; Duan, Hsin-Sheng; Wang, Changlei; Feng, Chunbao; Liao, Weiqiang; Ke, Weijun; Zhao, Dewei; Wang, Jianbo; Mitzi, David B; Yan, Yanfa

    2016-04-01

    We explore the photovoltaic-relevant properties of the 2D MA2Pb(SCN)2I2 (where MA = CH3NH3(+)) perovskite using a combination of materials synthesis, characterization and density functional theory calculation, and determine electronic properties of MA2Pb(SCN)2I2 that are significantly different from those previously reported in literature. The layered perovskite with mixed-anions exhibits an indirect bandgap of ∼2.04 eV, with a slightly larger direct bandgap of ∼2.11 eV. The carriers (both electrons and holes) are also found to be confined within the 2D layers. Our results suggest that the 2D MA2Pb(SCN)2I2 perovskite may not be among the most promising absorbers for efficient single-junction solar cell applications; however, use as an absorber for the top cell of a tandem solar cell may still be a possibility if films are grown with the 2D layers aligned perpendicular to the substrates. PMID:26975723

  1. Microscopic origin of the charge transfer in single crystals based on thiophene derivatives: A combined NEXAFS and density functional theory approach.

    PubMed

    Chernenkaya, A; Morherr, A; Backes, S; Popp, W; Witt, S; Kozina, X; Nepijko, S A; Bolte, M; Medjanik, K; Öhrwall, G; Krellner, C; Baumgarten, M; Elmers, H J; Schönhense, G; Jeschke, H O; Valentí, R

    2016-07-21

    We have investigated the charge transfer mechanism in single crystals of DTBDT-TCNQ and DTBDT-F4TCNQ (where DTBDT is dithieno[2,3-d;2',3'-d'] benzo[1,2-b;4,5-b']dithiophene) using a combination of near-edge X-ray absorption spectroscopy (NEXAFS) and density functional theory calculations (DFT) including final state effects beyond the sudden state approximation. In particular, we find that a description that considers the partial screening of the electron-hole Coulomb correlation on a static level as well as the rearrangement of electronic density shows excellent agreement with experiment and allows to uncover the details of the charge transfer mechanism in DTBDT-TCNQ and DTBDT-F4 TCNQ, as well as a reinterpretation of previous NEXAFS data on pure TCNQ. Finally, we further show that almost the same quality of agreement between theoretical results and experiment is obtained by the much faster Z+1/2 approximation, where the core hole effects are simulated by replacing N or F with atomic number Z with the neighboring atom with atomic number Z+1/2. PMID:27448899

  2. CuPc/Au(1 1 0): Determination of the azimuthal alignment by a combination of angle-resolved photoemission and density functional theory.

    PubMed

    Lüftner, Daniel; Milko, Matus; Huppmann, Sophia; Scholz, Markus; Ngyuen, Nam; Wießner, Michael; Schöll, Achim; Reinert, Friedrich; Puschnig, Peter

    2014-08-01

    Here we report on a combined experimental and theoretical study on the structural and electronic properties of a monolayer of Copper-Phthalocyanine (CuPc) on the Au(1 1 0) surface. Low-energy electron diffraction reveals a commensurate overlayer unit cell containing one adsorbate species. The azimuthal alignment of the CuPc molecule is revealed by comparing experimental constant binding energy (k x k y )-maps using angle-resolved photoelectron spectroscopy with theoretical momentum maps of the free molecule's highest occupied molecular orbital (HOMO). This structural information is confirmed by total energy calculations within the framework of van-der-Waals corrected density functional theory. The electronic structure is further analyzed by computing the molecule-projected density of states, using both a semi-local and a hybrid exchange-correlation functional. In agreement with experiment, the HOMO is located about 1.2 eV below the Fermi-level, while there is no significant charge transfer into the molecule and the CuPc LUMO remains unoccupied on the Au(1 1 0) surface. PMID:25284953

  3. Applying Factor Analysis Combined with Kriging and Information Entropy Theory for Mapping and Evaluating the Stability of Groundwater Quality Variation in Taiwan

    PubMed Central

    Shyu, Guey-Shin; Cheng, Bai-You; Chiang, Chi-Ting; Yao, Pei-Hsuan; Chang, Tsun-Kuo

    2011-01-01

    In Taiwan many factors, whether geological parent materials, human activities, and climate change, can affect the groundwater quality and its stability. This work combines factor analysis and kriging with information entropy theory to interpret the stability of groundwater quality variation in Taiwan between 2005 and 2007. Groundwater quality demonstrated apparent differences between the northern and southern areas of Taiwan when divided by the Wu River. Approximately 52% of the monitoring wells in southern Taiwan suffered from progressing seawater intrusion, causing unstable groundwater quality. Industrial and livestock wastewaters also polluted 59.6% of the monitoring wells, resulting in elevated EC and TOC concentrations in the groundwater. In northern Taiwan, domestic wastewaters polluted city groundwater, resulting in higher NH3-N concentration and groundwater quality instability was apparent among 10.3% of the monitoring wells. The method proposed in this study for analyzing groundwater quality inspects common stability factors, identifies potential areas influenced by common factors, and assists in elevating and reinforcing information in support of an overall groundwater management strategy. PMID:21695030

  4. Combining density functional theory (DFT) and collision cross-section (CCS) calculations to analyze the gas-phase behaviour of small molecules and their protonation site isomers.

    PubMed

    Boschmans, Jasper; Jacobs, Sam; Williams, Jonathan P; Palmer, Martin; Richardson, Keith; Giles, Kevin; Lapthorn, Cris; Herrebout, Wouter A; Lemière, Filip; Sobott, Frank

    2016-06-20

    Electrospray ion mobility-mass spectrometry (IM-MS) data show that for some small molecules, two (or even more) ions with identical sum formula and mass, but distinct drift times are observed. In spite of showing their own unique and characteristic fragmentation spectra in MS/MS, no configurational or constitutional isomers are found to be present in solution. Instead the observation and separation of such ions appears to be inherent to their gas-phase behaviour during ion mobility experiments. The origin of multiple drift times is thought to be the result of protonation site isomers ('protomers'). Although some important properties of protomers have been highlighted by other studies, correlating the experimental collision cross-sections (CCSs) with calculated values has proven to be a major difficulty. As a model, this study uses the pharmaceutical compound melphalan and a number of related molecules with alternative (gas-phase) protonation sites. Our study combines density functional theory (DFT) calculations with modified MobCal methods (e.g. nitrogen-based Trajectory Method algorithm) for the calculation of theoretical CCS values. Calculated structures can be linked to experimentally observed signals, and a strong correlation is found between the difference of the calculated dipole moments of the protomer pairs and their experimental CCS separation.

  5. Microscopic origin of the charge transfer in single crystals based on thiophene derivatives: A combined NEXAFS and density functional theory approach

    NASA Astrophysics Data System (ADS)

    Chernenkaya, A.; Morherr, A.; Backes, S.; Popp, W.; Witt, S.; Kozina, X.; Nepijko, S. A.; Bolte, M.; Medjanik, K.; Öhrwall, G.; Krellner, C.; Baumgarten, M.; Elmers, H. J.; Schönhense, G.; Jeschke, H. O.; Valentí, R.

    2016-07-01

    We have investigated the charge transfer mechanism in single crystals of DTBDT-TCNQ and DTBDT-F4TCNQ (where DTBDT is dithieno[2,3-d;2',3'-d'] benzo[1,2-b;4,5-b']dithiophene) using a combination of near-edge X-ray absorption spectroscopy (NEXAFS) and density functional theory calculations (DFT) including final state effects beyond the sudden state approximation. In particular, we find that a description that considers the partial screening of the electron-hole Coulomb correlation on a static level as well as the rearrangement of electronic density shows excellent agreement with experiment and allows to uncover the details of the charge transfer mechanism in DTBDT-TCNQ and DTBDT-F4 TCNQ, as well as a reinterpretation of previous NEXAFS data on pure TCNQ. Finally, we further show that almost the same quality of agreement between theoretical results and experiment is obtained by the much faster Z+1/2 approximation, where the core hole effects are simulated by replacing N or F with atomic number Z with the neighboring atom with atomic number Z+1/2.

  6. Microscopic origin of the charge transfer in single crystals based on thiophene derivatives: A combined NEXAFS and density functional theory approach.

    PubMed

    Chernenkaya, A; Morherr, A; Backes, S; Popp, W; Witt, S; Kozina, X; Nepijko, S A; Bolte, M; Medjanik, K; Öhrwall, G; Krellner, C; Baumgarten, M; Elmers, H J; Schönhense, G; Jeschke, H O; Valentí, R

    2016-07-21

    We have investigated the charge transfer mechanism in single crystals of DTBDT-TCNQ and DTBDT-F4TCNQ (where DTBDT is dithieno[2,3-d;2',3'-d'] benzo[1,2-b;4,5-b']dithiophene) using a combination of near-edge X-ray absorption spectroscopy (NEXAFS) and density functional theory calculations (DFT) including final state effects beyond the sudden state approximation. In particular, we find that a description that considers the partial screening of the electron-hole Coulomb correlation on a static level as well as the rearrangement of electronic density shows excellent agreement with experiment and allows to uncover the details of the charge transfer mechanism in DTBDT-TCNQ and DTBDT-F4 TCNQ, as well as a reinterpretation of previous NEXAFS data on pure TCNQ. Finally, we further show that almost the same quality of agreement between theoretical results and experiment is obtained by the much faster Z+1/2 approximation, where the core hole effects are simulated by replacing N or F with atomic number Z with the neighboring atom with atomic number Z+1/2.

  7. Combining density functional theory (DFT) and collision cross-section (CCS) calculations to analyze the gas-phase behaviour of small molecules and their protonation site isomers.

    PubMed

    Boschmans, Jasper; Jacobs, Sam; Williams, Jonathan P; Palmer, Martin; Richardson, Keith; Giles, Kevin; Lapthorn, Cris; Herrebout, Wouter A; Lemière, Filip; Sobott, Frank

    2016-06-20

    Electrospray ion mobility-mass spectrometry (IM-MS) data show that for some small molecules, two (or even more) ions with identical sum formula and mass, but distinct drift times are observed. In spite of showing their own unique and characteristic fragmentation spectra in MS/MS, no configurational or constitutional isomers are found to be present in solution. Instead the observation and separation of such ions appears to be inherent to their gas-phase behaviour during ion mobility experiments. The origin of multiple drift times is thought to be the result of protonation site isomers ('protomers'). Although some important properties of protomers have been highlighted by other studies, correlating the experimental collision cross-sections (CCSs) with calculated values has proven to be a major difficulty. As a model, this study uses the pharmaceutical compound melphalan and a number of related molecules with alternative (gas-phase) protonation sites. Our study combines density functional theory (DFT) calculations with modified MobCal methods (e.g. nitrogen-based Trajectory Method algorithm) for the calculation of theoretical CCS values. Calculated structures can be linked to experimentally observed signals, and a strong correlation is found between the difference of the calculated dipole moments of the protomer pairs and their experimental CCS separation. PMID:27264846

  8. Interaction of Isophorone with Pd(111): A Combination of Infrared Reflection–Absorption Spectroscopy, Near-Edge X-ray Absorption Fine Structure, and Density Functional Theory Studies

    PubMed Central

    2014-01-01

    Atomistic level understanding of interaction of α,β-unsaturated carbonyls with late transition metals is a key prerequisite for rational design of new catalytic materials with the desired selectivity toward C=C or C=O bond hydrogenation. The interaction of this class of compounds with transition metals was investigated on α,β-unsaturated ketone isophorone on Pd(111) as a prototypical system. In this study, infrared reflection–absorption spectroscopy (IRAS), near-edge X-ray absorption fine structure (NEXAFS) experiments, and density functional theory calculations including van der Waals interactions (DFT+vdW) were combined to obtain detailed information on the binding of isophorone to palladium at different coverages and on the effect of preadsorbed hydrogen on the binding and adsorption geometry. According to these experimental observations and the results of theoretical calculations, isophorone adsorbs on Pd(111) in a flat-lying geometry at low coverages. With increasing coverage, both C=C and C=O bonds of isophorone tilt with respect to the surface plane. The tilting is considerably more pronounced for the C=C bond on the pristine Pd(111) surface, indicating a prominent perturbation and structural distortion of the conjugated π system upon interaction with Pd. Preadsorbed hydrogen leads to higher tilting angles of both π bonds, which points to much weaker interaction of isophorone with hydrogen-precovered Pd and suggests the conservation of the in-plane geometry of the conjugated π system. The results of the DFT+vdW calculations provide further insights into the perturbation of the molecular structure of isophorone on Pd(111). PMID:26089998

  9. Structures and chemical bonding of B3O3-/0 and B3O3H-/0: A combined photoelectron spectroscopy and first-principles theory study

    NASA Astrophysics Data System (ADS)

    Zhao, Li-Juan; Tian, Wen-Juan; Ou, Ting; Xu, Hong-Guang; Feng, Gang; Xu, Xi-Ling; Zhai, Hua-Jin; Li, Si-Dian; Zheng, Wei-Jun

    2016-03-01

    We present a combined photoelectron spectroscopy and first-principles theory study on the structural and electronic properties and chemical bonding of B3O3-/0 and B3O3H-/0 clusters. The concerted experimental and theoretical data show that the global-minimum structures of B3O3 and B3O3H neutrals are very different from those of their anionic counterparts. The B3O3- anion is characterized to possess a V-shaped OB-B-BO chain with overall C2v symmetry (1A), in which the central B atom interacts with two equivalent boronyl (B≡O) terminals via B-B single bonds as well as with one O atom via a B=O double bond. The B3O3H- anion has a Cs (2A) structure, containing an asymmetric OB-B-OBO zig-zag chain and a terminal H atom interacting with the central B atom. In contrast, the C2v (1a) global minimum of B3O3 neutral contains a rhombic B2O2 ring with one B atom bonded to a BO terminal and that of neutral B3O3H (2a) is also of C2v symmetry, which is readily constructed from C2v (1a) by attaching a H atom to the opposite side of the BO group. The H atom in B3O3H-/0 (2A and 2a) prefers to interact terminally with a B atom, rather than with O. Chemical bonding analyses reveal a three-center four-electron (3c-4e) π hyperbond in the B3O3H- (2A) cluster and a four-center four-electron (4c-4e) π bond (that is, the so-called o-bond) in B3O3 (1a) and B3O3H (2a) neutral clusters.

  10. Characterization of the Tail of the Distribution of Earthquake Magnitudes by Combining the GEV and GPD Descriptions of Extreme Value Theory

    NASA Astrophysics Data System (ADS)

    Pisarenko, V. F.; Sornette, A.; Sornette, D.; Rodkin, M. V.

    2014-08-01

    The present work is a continuation and improvement of the method suggested in P isarenko et al. (Pure Appl Geophys 165:1-42, 2008) for the statistical estimation of the tail of the distribution of earthquake sizes. The chief innovation is to combine the two main limit theorems of Extreme Value Theory (EVT) that allow us to derive the distribution of T-maxima (maximum magnitude occurring in sequential time intervals of duration T) for arbitrary T. This distribution enables one to derive any desired statistical characteristic of the future T-maximum. We propose a method for the estimation of the unknown parameters involved in the two limit theorems corresponding to the Generalized Extreme Value distribution (GEV) and to the Generalized Pareto Distribution (GPD). We establish the direct relations between the parameters of these distributions, which permit to evaluate the distribution of the T-maxima for arbitrary T. The duality between the GEV and GPD provides a new way to check the consistency of the estimation of the tail characteristics of the distribution of earthquake magnitudes for earthquake occurring over an arbitrary time interval. We develop several procedures and check points to decrease the scatter of the estimates and to verify their consistency. We test our full procedure on the global Harvard catalog (1977-2006) and on the Fennoscandia catalog (1900-2005). For the global catalog, we obtain the following estimates: = 9.53 ± 0.52 and = 9.21 ± 0.20. For Fennoscandia, we obtain = 5.76 ± 0.165 and = 5.44 ± 0.073. The estimates of all related parameters for the GEV and GPD, including the most important form parameter, are also provided. We demonstrate again the absence of robustness of the generally accepted parameter characterizing the tail of the magnitude-frequency law, the maximum possible magnitude M max, and study the more stable parameter Q T ( q), defined as the q-quantile of the distribution of T-maxima on a future interval of duration T.

  11. Free energy calculation using molecular dynamics simulation combined with the three-dimensional reference interaction site model theory. II. Thermodynamic integration along a spatial reaction coordinate.

    PubMed

    Miyata, Tatsuhiko; Ikuta, Yasuhiro; Hirata, Fumio

    2011-01-28

    We propose the thermodynamic integration along a spatial reaction coordinate using the molecular dynamics simulation combined with the three-dimensional reference interaction site model theory. This method provides a free energy calculation in solution along the reaction coordinate defined by the Cartesian coordinates of the solute atoms. The proposed method is based on the blue moon algorithm which can, in principle, handle any reaction coordinate as far as it is defined by the solute atom positions. In this article, we apply the present method to the complex formation process of the crown ether 18-Crown-6 (18C6) with the potassium ion in an aqueous solution. The separation between the geometric centers of these two molecules is taken to be the reaction coordinate for this system. The potential of mean force (PMF) becomes the maximum at the separation between the molecular centers being ∼4 Å, which can be identified as the free energy barrier in the process of the molecular recognition. In a separation further than the free energy barrier, the PMF is slightly reduced to exhibit a plateau. In the region closer than the free energy barrier, approach of the potassium ion to the center of 18C6 also decreases the PMF. When the potassium ion is accommodated at the center of 18C6, the free energy is lower by -5.7 ± 0.7 kcal/mol than that at the above mentioned plateau or converged state. By comparing the results with those from the free energy calculation along the coupling parameters obtained in our previous paper [T. Miyata, Y. Ikuta, and F. Hirata, J. Chem. Phys. 133, 044114 (2010)], it is found that the effective interaction in water between 18C6 and the potassium ion vanishes beyond the molecular-center-separation of 10 Å. Furthermore, the conformation of 18C6 is found to be significantly changed depending upon the 18C6-K(+) distance. A proper conformational sampling and an accurate solvent treatment are crucial for realizing the accurate PMF, and we believe

  12. Adsorption of isophorone and trimethyl-cyclohexanone on Pd(111): A combination of infrared reflection absorption spectroscopy and density functional theory studies

    NASA Astrophysics Data System (ADS)

    Dostert, Karl-Heinz; O'Brien, Casey P.; Liu, Wei; Riedel, Wiebke; Savara, Aditya; Tkatchenko, Alexandre; Schauermann, Swetlana; Freund, Hans-Joachim

    2016-08-01

    Understanding the interaction of α,β-unsaturated carbonyl compounds with late transition metals is a key prerequisite for rational design of new catalysts with desired selectivity towards C = C or C = O bond hydrogenation. The interaction of the α,β-unsaturated ketone isophorone and the saturated ketone TMCH (3,3,5-trimethylcyclohexanone) with Pd(111) was investigated in this study as a prototypical system. Infrared reflection-absorption spectroscopy (IRAS) and density functional theory calculations including van der Waals interactions (DFT + vdWsurf) were combined to form detailed assignments of IR vibrational modes in the range from 3000 cm- 1 to 1000 cm- 1 in order to obtain information on the binding of isophorone and TMCH to Pd(111) as well as to study the effect of co-adsorbed hydrogen. IRAS measurements were performed with deuterium-labeled (d5-) isophorone, in addition to unlabeled isophorone and unlabeled TMCH. Experimentally observed IR absorption features and calculated vibrational frequencies indicate that isophorone and TMCH molecules in multilayers have a mostly unperturbed structure with random orientation. At sub-monolayer coverages, strong perturbation and preferred orientations of the adsorbates were found. At low coverage, isophorone interacts strongly with Pd(111) and adsorbs in a flat-lying geometry with the C = C and C = O bonds parallel, and a CH3 group perpendicular, to the surface. At intermediate sub-monolayer coverage, the C = C bond is strongly tilted, while the C = O bond remains flat-lying, which indicates a prominent perturbation of the conjugated π system. Pre-adsorbed hydrogen leads to significant changes in the adsorption geometry of isophorone, which suggests a weakening of its binding to Pd(111). At low coverage, the structure of the CH3 groups seems to be mostly unperturbed on the hydrogen pre-covered surface. With increasing coverage, a conservation of the in-plane geometry of the conjugated π system was observed in the

  13. Adaptation of the Theodorsen theory to the representation of an airfoil as a combination of a lifting line and a thickness distribution

    NASA Technical Reports Server (NTRS)

    Barger, R. L.

    1975-01-01

    The theory provides a direct method for resolving an airfoil into a lifting line and a thickness distribution as well as a means of synthesizing thickness and lift components into a resultant airfoil and computing its aerodynamic characteristics. Specific applications of the technique are discussed.

  14. Modelling the Factors that Affect Individuals' Utilisation of Online Learning Systems: An Empirical Study Combining the Task Technology Fit Model with the Theory of Planned Behaviour

    ERIC Educational Resources Information Center

    Yu, Tai-Kuei; Yu, Tai-Yi

    2010-01-01

    Understanding learners' behaviour, perceptions and influence in terms of learner performance is crucial to predict the use of electronic learning systems. By integrating the task-technology fit (TTF) model and the theory of planned behaviour (TPB), this paper investigates the online learning utilisation of Taiwanese students. This paper provides a…

  15. Structural and physicochemical properties of liquid Al-Zn alloys: A combined study based on molecular dynamics simulations and the quasi-lattice theory

    NASA Astrophysics Data System (ADS)

    Trybula, M.; Jakse, N.; Gasior, W.; Pasturel, A.

    2014-12-01

    Ordering phenomena have been investigated in liquid Al-Zn alloys performing molecular dynamics (MD) simulations using "empirical oscillating pair potentials." The local structural order is studied by computing two microscopic functions, namely, the concentration fluctuation function and the Warren-Cowley short-range order parameter. We also study the influence of ordering phenomena on transport properties like diffusivity and viscosity. The MD results are confronted to those determined from measurements and in the framework of the quasi-lattice theory.

  16. Investigation of the Abstraction and Dissociation Mechanism in the Nitrogen Trifluoride Channels: Combined Post-Hartree-Fock and Transition State Theory Approaches.

    PubMed

    Claudino, D; Gargano, R; Carvalho-Silva, Valter H; E Silva, Geraldo M; da Cunha, W F

    2016-07-21

    The present paper concludes our series of kinetics studies on the reactions involved in the complex mechanism of nitrogen trifluoride decomposition. Two other related reactions that, along with this mechanism, take part in an efficient boron nitride growth process are also investigated. We report results concerning two abstraction reactions, namely NF2 + N ⇄ 2NF and NF3 + NF ⇄ 2NF2, and two dissociations, N2F4 ⇄ 2NF2 and N2F3 ⇄ NF2 + NF. State-of-the-art electronic structure calculations at the CCSD(T)/cc-pVTZ level of theory were considered to determine geometries and frequencies of reactants, products, and transition states. Extrapolation of the energies to the complete basis set limit was used to obtain energies of all the species. We applied transition state theory to compute thermal rate constants including Wigner, Eckart, Bell, and deformed theory corrections in order to take tunneling effects into account. The obtained results are in good agreement with the experimental data available in the literature and are expected to provide a better phenomenological understanding of the NF3 decomposition role in the boron nitride growth for a wide range of temperature values. PMID:27355487

  17. Investigation of the Abstraction and Dissociation Mechanism in the Nitrogen Trifluoride Channels: Combined Post-Hartree-Fock and Transition State Theory Approaches.

    PubMed

    Claudino, D; Gargano, R; Carvalho-Silva, Valter H; E Silva, Geraldo M; da Cunha, W F

    2016-07-21

    The present paper concludes our series of kinetics studies on the reactions involved in the complex mechanism of nitrogen trifluoride decomposition. Two other related reactions that, along with this mechanism, take part in an efficient boron nitride growth process are also investigated. We report results concerning two abstraction reactions, namely NF2 + N ⇄ 2NF and NF3 + NF ⇄ 2NF2, and two dissociations, N2F4 ⇄ 2NF2 and N2F3 ⇄ NF2 + NF. State-of-the-art electronic structure calculations at the CCSD(T)/cc-pVTZ level of theory were considered to determine geometries and frequencies of reactants, products, and transition states. Extrapolation of the energies to the complete basis set limit was used to obtain energies of all the species. We applied transition state theory to compute thermal rate constants including Wigner, Eckart, Bell, and deformed theory corrections in order to take tunneling effects into account. The obtained results are in good agreement with the experimental data available in the literature and are expected to provide a better phenomenological understanding of the NF3 decomposition role in the boron nitride growth for a wide range of temperature values.

  18. Non-empirical Prediction of the Photophysical and Magnetic Properties of Systems with Open d- and f-Shells Based on Combined Ligand Field and Density Functional Theory (LFDFT).

    PubMed

    Daul, Claude

    2014-09-01

    Despite the important growth of ab initio and computational techniques, ligand field theory in molecular science or crystal field theory in condensed matter offers the most intuitive way to calculate multiplet energy levels arising from systems with open shells d and/or f electrons. Over the past decade we have developed a ligand field treatment of inorganic molecular modelling taking advantage of the dominant localization of the frontier orbitals within the metal-sphere. This feature, which is observed in any inorganic coordination compound, especially if treated by Density Functional Theory calculation, allows the determination of the electronic structure and properties with a surprising good accuracy. In ligand field theory, the theoretical concepts consider only a single atom center; and treat its interaction with the chemical environment essentially as a perturbation. Therefore success in the simple ligand field theory is no longer questionable, while the more accurate molecular orbital theory does in general over-estimate the metal-ligand covalence, thus yields wave functions that are too delocalized. Although LF theory has always been popular as a semi-empirical method when dealing with molecules of high symmetry e.g. cubic symmetry where the number of parameters needed is reasonably small (3 or 5), this is no more the case for molecules without symmetry and involving both an open d- and f-shell (# parameters ∼90). However, the combination of LF theory and Density Functional (DF) theory that we introduced twenty years ago can easily deal with complex molecules of any symmetry with two and more open shells. The accuracy of these predictions from 1(st) principles achieves quite a high accuracy (<5%) in terms of states energies. Hence, this approach is well suited to predict the magnetic and photo-physical properties arbitrary molecules and materials prior to their synthesis, which is the ultimate goal of each computational chemist. We will illustrate the

  19. Non-empirical Prediction of the Photophysical and Magnetic Properties of Systems with Open d- and f-Shells Based on Combined Ligand Field and Density Functional Theory (LFDFT).

    PubMed

    Daul, Claude

    2014-09-01

    Despite the important growth of ab initio and computational techniques, ligand field theory in molecular science or crystal field theory in condensed matter offers the most intuitive way to calculate multiplet energy levels arising from systems with open shells d and/or f electrons. Over the past decade we have developed a ligand field treatment of inorganic molecular modelling taking advantage of the dominant localization of the frontier orbitals within the metal-sphere. This feature, which is observed in any inorganic coordination compound, especially if treated by Density Functional Theory calculation, allows the determination of the electronic structure and properties with a surprising good accuracy. In ligand field theory, the theoretical concepts consider only a single atom center; and treat its interaction with the chemical environment essentially as a perturbation. Therefore success in the simple ligand field theory is no longer questionable, while the more accurate molecular orbital theory does in general over-estimate the metal-ligand covalence, thus yields wave functions that are too delocalized. Although LF theory has always been popular as a semi-empirical method when dealing with molecules of high symmetry e.g. cubic symmetry where the number of parameters needed is reasonably small (3 or 5), this is no more the case for molecules without symmetry and involving both an open d- and f-shell (# parameters ∼90). However, the combination of LF theory and Density Functional (DF) theory that we introduced twenty years ago can easily deal with complex molecules of any symmetry with two and more open shells. The accuracy of these predictions from 1(st) principles achieves quite a high accuracy (<5%) in terms of states energies. Hence, this approach is well suited to predict the magnetic and photo-physical properties arbitrary molecules and materials prior to their synthesis, which is the ultimate goal of each computational chemist. We will illustrate the

  20. Combined scanning probe nanotomography and optical microspectroscopy: a correlative technique for 3D characterization of nanomaterials.

    PubMed

    Mochalov, Konstantin E; Efimov, Anton E; Bobrovsky, Alexey; Agapov, Igor I; Chistyakov, Anton A; Oleinikov, Vladimir; Sukhanova, Alyona; Nabiev, Igor

    2013-10-22

    Combination of 3D structural analysis with optical characterization of the same sample area on the nanoscale is a highly demanded approach in nanophotonics, materials science, and quality control of nanomaterial. We have developed a correlative microscopy technique where the 3D structure of the sample is reconstructed on the nanoscale by means of a "slice-and-view" combination of ultramicrotomy and scanning probe microscopy (scanning probe nanotomography, SPNT), and its optical characteristics are analyzed using microspectroscopy. This approach has been used to determine the direct quantitative relationship of the 3D structural characteristics of nanovolumes of materials with their microscopic optical properties. This technique has been applied to 3D structural and optical characterization of a hybrid material consisting of cholesteric liquid crystals doped with fluorescent quantum dots (QDs) that can be used for photochemical patterning and image recording through the changes in the dissymmetry factor of the circular polarization of QD emission. The differences in the polarization images and fluorescent spectra of this hybrid material have proved to be correlated with the arrangement of the areas of homogeneous distribution and heterogeneous clustering of QDs. The reconstruction of the 3D nanostructure of the liquid crystal matrix in the areas of homogeneous QDs distribution has shown that QDs do not perturb the periodic planar texture of the cholesteric liquid crystal matrix, whereas QD clusters do perturb it. The combined microspectroscopy-nanotomography technique will be important for evaluating the effects of nanoparticles on the structural organization of organic and liquid crystal matrices and biomedical materials, as well as quality control of nanotechnology fabrication processes and products.

  1. Combined scanning probe nanotomography and optical microspectroscopy: a correlative technique for 3D characterization of nanomaterials.

    PubMed

    Mochalov, Konstantin E; Efimov, Anton E; Bobrovsky, Alexey; Agapov, Igor I; Chistyakov, Anton A; Oleinikov, Vladimir; Sukhanova, Alyona; Nabiev, Igor

    2013-10-22

    Combination of 3D structural analysis with optical characterization of the same sample area on the nanoscale is a highly demanded approach in nanophotonics, materials science, and quality control of nanomaterial. We have developed a correlative microscopy technique where the 3D structure of the sample is reconstructed on the nanoscale by means of a "slice-and-view" combination of ultramicrotomy and scanning probe microscopy (scanning probe nanotomography, SPNT), and its optical characteristics are analyzed using microspectroscopy. This approach has been used to determine the direct quantitative relationship of the 3D structural characteristics of nanovolumes of materials with their microscopic optical properties. This technique has been applied to 3D structural and optical characterization of a hybrid material consisting of cholesteric liquid crystals doped with fluorescent quantum dots (QDs) that can be used for photochemical patterning and image recording through the changes in the dissymmetry factor of the circular polarization of QD emission. The differences in the polarization images and fluorescent spectra of this hybrid material have proved to be correlated with the arrangement of the areas of homogeneous distribution and heterogeneous clustering of QDs. The reconstruction of the 3D nanostructure of the liquid crystal matrix in the areas of homogeneous QDs distribution has shown that QDs do not perturb the periodic planar texture of the cholesteric liquid crystal matrix, whereas QD clusters do perturb it. The combined microspectroscopy-nanotomography technique will be important for evaluating the effects of nanoparticles on the structural organization of organic and liquid crystal matrices and biomedical materials, as well as quality control of nanotechnology fabrication processes and products. PMID:23991901

  2. COMBINES AND COMBINING.

    ERIC Educational Resources Information Center

    RIDENOUR, HARLAN E.

    THROUGH THE USE OF THIS MANUAL, VOCATIONAL AGRICULTURE STUDENTS WITH OCCUPATIONAL INTEREST IN GRAIN FARMING AND CUSTOM COMBINE OPERATION MAY GAIN KNOWLEDGE ABOUT THE BASIC DESIGN AND OPERATION OF COMBINES. DEVELOPMENT BY A STATE CURRICULUM MATERIALS DIRECTOR INCLUDED CONSULTATION WITH ENGINEERS, TRIAL, AND REVISION. OBJECTIVES ARE STATED IN TERMS…

  3. Interplay between tetrel and triel bonds in RC6H4CN⋯MF3CN⋯BX3 complexes: A combined symmetry-adapted perturbation theory, Møller-Plesset, and quantum theory of atoms-in-molecules study.

    PubMed

    Yourdkhani, Sirous; Korona, Tatiana; Hadipour, Nasser L

    2015-12-15

    Intermolecular ternary complexes composed of: (1) the centrally placed trifluoroacetonitrile or its higher analogs with central carbon exchanged by silicon or germanium (M = C, Si, Ge), (2) the benzonitrile molecule or its para derivatives on one side, and (3) the boron trifluoride of trichloride molecule (X = F, Cl) on the opposite side as well as the corresponding intermolecular tetrel- and triel-bonded binary complexes, were investigated by symmetry-adapted perturbation theory (SAPT) and the supermolecular Møller-Plesset method (MP2) at the complete basis set limit for optimized geometries. A character of interactions was studied by quantum theory of atoms-in-molecules (QTAIM). A comparison of interaction energies and QTAIM bond descriptors for dimers and trimers reveals that tetrel and triel bonds increase in their strength if present together in the trimer. For the triel-bonded complex, this growth leads to a change of the bond character from closed-shell to partly covalent for Si or Ge tetrel atoms, so the resulting bonding scheme corresponds to a preliminary stage of the SN2 reaction. Limitations of the Lewis theory of acids and bases were shown by its failure in predicting the stability order of the triel complexes. The necessity of including interaction energy terms beyond the electrostatic component for an elucidation of the nature of σ- and π-holes was presented by a SAPT energy decomposition and by a study of differences in monomer electrostatic potentials obtained either from isolated monomer densities, or from densities resulting from a perturbation with the effective field of another monomer.

  4. Combining Flux Balance and Energy Balance Analysis for Large-Scale Metabolic Network: Biochemical Circuit Theory for Analysis of Large-Scale Metabolic Networks

    NASA Technical Reports Server (NTRS)

    Beard, Daniel A.; Liang, Shou-Dan; Qian, Hong; Biegel, Bryan (Technical Monitor)

    2001-01-01

    Predicting behavior of large-scale biochemical metabolic networks represents one of the greatest challenges of bioinformatics and computational biology. Approaches, such as flux balance analysis (FBA), that account for the known stoichiometry of the reaction network while avoiding implementation of detailed reaction kinetics are perhaps the most promising tools for the analysis of large complex networks. As a step towards building a complete theory of biochemical circuit analysis, we introduce energy balance analysis (EBA), which compliments the FBA approach by introducing fundamental constraints based on the first and second laws of thermodynamics. Fluxes obtained with EBA are thermodynamically feasible and provide valuable insight into the activation and suppression of biochemical pathways.

  5. Understanding Thermodynamic and Spectroscopic Properties of Tetragonal Mn12 Single-Molecule Magnets from Combined Density Functional Theory/Spin-Hamiltonian Calculations.

    PubMed

    Ghassemi Tabrizi, Shadan; Arbuznikov, Alexei V; Kaupp, Martin

    2016-09-01

    We apply broken-symmetry density functional theory to determine isotropic exchange-coupling constants and local zero-field splitting (ZFS) tensors for the tetragonal Mn12(t)BuAc single-molecule magnet. The obtained parametrization of the many-spin Hamiltonian (MSH), taking into account all 12 spin centers, is assessed by comparing theoretical predictions for thermodynamic and spectroscopic properties with available experimental data. The magnetic susceptibility (calculated by the finite-temperature Lanczos method) is well approximated, and the intermultiplet excitation spectrum from inelastic neutron scattering (INS) experiments is correctly reproduced. In these respects, the present parametrization of the 12-spin model represents a significant improvement over previous theoretical estimates of exchange-coupling constants in Mn12, and additionally offers a refined interpretation of INS spectra. Treating anisotropic interactions at the third order of perturbation theory, the MSH is mapped onto the giant-spin Hamiltonian describing the S = 10 ground multiplet. Although the agreement with high-field EPR experiments is not perfect, the results clearly point in the right direction and for the first time rationalize the angular dependence of the transverse-field spectra from a fully microscopic viewpoint. Importantly, transverse anisotropy of the effective S = 10 manifold is explicitly shown to arise largely from the ZFS-induced mixing of exchange multiplets. This effect is given a thorough analysis in the approximate D2d spin-permutational symmetry group of the exchange Hamiltonian. PMID:27482933

  6. Evaluation of protein-protein docking model structures using all-atom molecular dynamics simulations combined with the solution theory in the energy representation

    NASA Astrophysics Data System (ADS)

    Takemura, Kazuhiro; Guo, Hao; Sakuraba, Shun; Matubayasi, Nobuyuki; Kitao, Akio

    2012-12-01

    We propose a method to evaluate binding free energy differences among distinct protein-protein complex model structures through all-atom molecular dynamics simulations in explicit water using the solution theory in the energy representation. Complex model structures are generated from a pair of monomeric structures using the rigid-body docking program ZDOCK. After structure refinement by side chain optimization and all-atom molecular dynamics simulations in explicit water, complex models are evaluated based on the sum of their conformational and solvation free energies, the latter calculated from the energy distribution functions obtained from relatively short molecular dynamics simulations of the complex in water and of pure water based on the solution theory in the energy representation. We examined protein-protein complex model structures of two protein-protein complex systems, bovine trypsin/CMTI-1 squash inhibitor (PDB ID: 1PPE) and RNase SA/barstar (PDB ID: 1AY7), for which both complex and monomer structures were determined experimentally. For each system, we calculated the energies for the crystal complex structure and twelve generated model structures including the model most similar to the crystal structure and very different from it. In both systems, the sum of the conformational and solvation free energies tended to be lower for the structure similar to the crystal. We concluded that our energy calculation method is useful for selecting low energy complex models similar to the crystal structure from among a set of generated models.

  7. Understanding Thermodynamic and Spectroscopic Properties of Tetragonal Mn12 Single-Molecule Magnets from Combined Density Functional Theory/Spin-Hamiltonian Calculations.

    PubMed

    Ghassemi Tabrizi, Shadan; Arbuznikov, Alexei V; Kaupp, Martin

    2016-09-01

    We apply broken-symmetry density functional theory to determine isotropic exchange-coupling constants and local zero-field splitting (ZFS) tensors for the tetragonal Mn12(t)BuAc single-molecule magnet. The obtained parametrization of the many-spin Hamiltonian (MSH), taking into account all 12 spin centers, is assessed by comparing theoretical predictions for thermodynamic and spectroscopic properties with available experimental data. The magnetic susceptibility (calculated by the finite-temperature Lanczos method) is well approximated, and the intermultiplet excitation spectrum from inelastic neutron scattering (INS) experiments is correctly reproduced. In these respects, the present parametrization of the 12-spin model represents a significant improvement over previous theoretical estimates of exchange-coupling constants in Mn12, and additionally offers a refined interpretation of INS spectra. Treating anisotropic interactions at the third order of perturbation theory, the MSH is mapped onto the giant-spin Hamiltonian describing the S = 10 ground multiplet. Although the agreement with high-field EPR experiments is not perfect, the results clearly point in the right direction and for the first time rationalize the angular dependence of the transverse-field spectra from a fully microscopic viewpoint. Importantly, transverse anisotropy of the effective S = 10 manifold is explicitly shown to arise largely from the ZFS-induced mixing of exchange multiplets. This effect is given a thorough analysis in the approximate D2d spin-permutational symmetry group of the exchange Hamiltonian.

  8. The Shared Decision Making Frontier: a Feasibility and Usability Study for Managing Non-Critical Chronic Illness by Combining Behavioural & Decision Theory with Online Technology.

    PubMed

    Russell, Amina; Van Woensel, William; Abidi, Samina Raza

    2015-01-01

    The objective of this study is to determine if shared decisions for managing non-critical chronic illness, made through an online biomedical technology intervention, us feasible and usable. The technology intervention incorporates behavioural and decision theories to increase patient engagement, and ultimately long term adherence to health behaviour change. We devised the iheart web intervention as a "proof of concept" in five phases. The implementation incorporates the Vaadin web application framework, Drools, EclipseLink and a MySQL database. Two-thirds of the study participants favoured the technology intervention, based on Likert-scale questions from a post-study questionnaire. Qualitative analysis of think aloud feedback, video screen captures and open-ended questions from the post-study questionnaire uncovered six main areas or themes for improvement. We conclude that online shared decisions for managing a non-critical chronic illness are feasible and usable through the iheart web intervention. PMID:26262028

  9. On the Buckling of Imperfect Anisotropic Shells with Elastic Edge Supports Under Combined Loading Part I:. Pt. 1; Theory and Numerical Analysis

    NASA Technical Reports Server (NTRS)

    Arbocz, Johann; deVries, J.; Hol, J. M. A. M.

    1998-01-01

    A rigorous solution is presented for the case of stiffened anisotropic cylindrical shells with general imperfections under combined loading, where the edge supports are provided by symmetrical or unsymmetrical elastic rings. The circumferential dependence is eliminated by a truncated Fourier series. The resulting nonlinear 2-point boundary value problem is solved numerically via the "Parallel Shooting Method". The changing deformation patterns resulting from the different degrees of interaction between the given initial imperfections and the specified end rings are displayed. Recommendations are made as to the minimum ring stiffnesses required for optimal load carrying configurations.

  10. Theory of titration curves-VII The properties of derivative titration curves for strong acid-strong base and other isovalent ion-combination titrations.

    PubMed

    Meites, T; Meites, L

    1970-06-01

    This paper deals with isovalent ion-combination titrations based on reactions that can be represented by the equation M(n+) + X(n-) --> MX, where the activity of the product MX is invariant throughout a titration, and with the derivative titration curves obtained by plotting d[M(+)]/dfversus f for such titrations. It describes some of the ways in which such curves can be obtained; it compares and contrasts them both with potentiometric titration curves, which resemble them in shape, and with segmented titration curves, from which they are derived; and it discusses their properties in detail.

  11. Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.

    PubMed

    Shen, Lin; Yang, Weitao

    2016-04-12

    We developed a new multiresolution method that spans three levels of resolution with quantum mechanical, atomistic molecular mechanical, and coarse-grained models. The resolution-adapted all-atom and coarse-grained water model, in which an all-atom structural description of the entire system is maintained during the simulations, is combined with the ab initio quantum mechanics and molecular mechanics method. We apply this model to calculate the redox potentials of the aqueous ruthenium and iron complexes by using the fractional number of electrons approach and thermodynamic integration simulations. The redox potentials are recovered in excellent accordance with the experimental data. The speed-up of the hybrid all-atom and coarse-grained water model renders it computationally more attractive. The accuracy depends on the hybrid all-atom and coarse-grained water model used in the combined quantum mechanical and molecular mechanical method. We have used another multiresolution model, in which an atomic-level layer of water molecules around redox center is solvated in supramolecular coarse-grained waters for the redox potential calculations. Compared with the experimental data, this alternative multilayer model leads to less accurate results when used with the coarse-grained polarizable MARTINI water or big multipole water model for the coarse-grained layer.

  12. Effect of metal in M3(btc)2 and M2(dobdc) MOFs for O2/N2 separations: A combined density functional theory and experimental study

    DOE PAGESBeta

    Parkes, Marie V.; Sava Gallis, Dorina F.; Greathouse, Jeffery A.; Nenoff, Tina M.

    2015-03-02

    Computational screening of metal-organic framework (MOF) materials for selective oxygen adsorption from air could lead to new sorbents for the oxyfuel combustion process feedstock streams. A comprehensive study on the effect of MOF metal chemistry on gas binding energies in two common but structurally disparate metal-organic frameworks has been undertaken. Dispersion-corrected density functional theory methods were used to calculate the oxygen and nitrogen binding energies with each of fourteen metals, respectively, substituted into two MOF series, M2(dobdc) and M3(btc)2. The accuracy of DFT methods was validated by comparing trends in binding energy with experimental gas sorption measurements. A periodic trendmore » in oxygen binding energies was found, with greater oxygen binding energies for early transition-metal-substituted MOFs compared to late transition metal MOFs; this was independent of MOF structural type. The larger binding energies were associated with oxygen binding in a side-on configuration to the metal, with concomitant lengthening of the O-O bond. In contrast, nitrogen binding energies were similar across the transition metal series, regardless of both MOF structural type and metal identity. Altogether, these findings suggest that early transition metal MOFs are best suited to separating oxygen from nitrogen, and that the MOF structural type is less important than the metal identity.« less

  13. Self-Consistent Determination of Atomic Charges of Ionic Liquid through a Combination of Molecular Dynamics Simulation and Density Functional Theory.

    PubMed

    Ishizuka, Ryosuke; Matubayasi, Nobuyuki

    2016-02-01

    A self-consistent scheme is developed to determine the atomic partial charges of ionic liquid. Molecular dynamics (MD) simulation was conducted to sample a set of ion configurations, and these configurations were subject to density functional theory (DFT) calculations to determine the partial charges. The charges were then averaged and used as inputs for the subsequent MD simulation, and MD and DFT calculations were repeated until the MD results are not altered any more. We applied this scheme to 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl) imide ([C1mim][NTf2]) and investigated its structure and dynamics as a function of temperature. At convergence, the average ionic charges were ±0.84 e at 350 K due to charge transfer among ions, where e is the elementary charge, while the reduced ionic charges do not affect strongly the density of [C1mim][NTf2] and radial distribution function. Instead, major effects are found on the energetics and dynamics, with improvements of the overestimated heat of vaporization and the too slow motions of ions observed in MD simulations using commonly used force fields.

  14. Thermal stability of mullite RMn2O5 (R  =  Bi, Y, Pr, Sm or Gd): combined density functional theory and experimental study

    NASA Astrophysics Data System (ADS)

    Li, Chenzhe; Thampy, Sampreetha; Zheng, Yongping; Kweun, Joshua M.; Ren, Yixin; Chan, Julia Y.; Kim, Hanchul; Cho, Maenghyo; Kim, Yoon Young; Hsu, Julia W. P.; Cho, Kyeongjae

    2016-03-01

    Understanding and effectively predicting the thermal stability of ternary transition metal oxides with heavy elements using first principle simulations are vital for understanding performance of advanced materials. In this work, we have investigated the thermal stability of mullite RMn2O5 (R  =  Bi, Pr, Sm, or Gd) structures by constructing temperature phase diagrams using an efficient mixed generalized gradient approximation (GGA) and the GGA  +  U method. Simulation predicted stability regions without corrections on heavy elements show a 4-200 K underestimation compared to our experimental results. We have found the number of d/f electrons in the heavy elements shows a linear relationship with the prediction deviation. Further correction on the strongly correlated electrons in heavy elements could significantly reduce the prediction deviations. Our corrected simulation results demonstrate that further correction of R-site elements in RMn2O5 could effectively reduce the underestimation of the density functional theory-predicted decomposition temperature to within 30 K. Therefore, it could produce an accurate thermal stability prediction for complex ternary transition metal oxide compounds with heavy elements.

  15. Embodied Conceptual Combination

    PubMed Central

    Lynott, Dermot; Connell, Louise

    2010-01-01

    Conceptual combination research investigates the processes involved in creating new meaning from old referents. It is therefore essential that embodied theories of cognition are able to explain this constructive ability and predict the resultant behavior. However, by failing to take an embodied or grounded view of the conceptual system, existing theories of conceptual combination cannot account for the role of perceptual, motor, and affective information in conceptual combination. In the present paper, we propose the embodied conceptual combination (ECCo) model to address this oversight. In ECCo, conceptual combination is the result of the interaction of the linguistic and simulation systems, such that linguistic distributional information guides or facilitates the combination process, but the new concept is fundamentally a situated, simulated entity. So, for example, a cactus beetle is represented as a multimodal simulation that includes visual (e.g., the shiny appearance of a beetle) and haptic (e.g., the prickliness of the cactus) information, all situated in the broader location of a desert environment under a hot sun, and with (at least for some people) an element of creepy-crawly revulsion. The ECCo theory differentiates interpretations according to whether the constituent concepts are destructively, or non-destructively, combined in the situated simulation. We compare ECCo to other theories of conceptual combination, and discuss how it accounts for classic effects in the literature. PMID:21833267

  16. Influence of atomic tip structure on the intensity of inelastic tunneling spectroscopy data analyzed by combined scanning tunneling spectroscopy, force microscopy, and density functional theory

    NASA Astrophysics Data System (ADS)

    Okabayashi, Norio; Gustafsson, Alexander; Peronio, Angelo; Paulsson, Magnus; Arai, Toyoko; Giessibl, Franz J.

    2016-04-01

    Achieving a high intensity in inelastic scanning tunneling spectroscopy (IETS) is important for precise measurements. The intensity of the IETS signal can vary by up to a factor of 3 for various tips without an apparent reason accessible by scanning tunneling microscopy (STM) alone. Here, we show that combining STM and IETS with atomic force microscopy enables carbon monoxide front-atom identification, revealing that high IETS intensities for CO/Cu(111) are obtained for single-atom tips, while the intensity drops sharply for multiatom tips. Adsorption of the CO molecule on a Cu adatom [CO/Cu/Cu(111)] such that the molecule is elevated over the substrate strongly diminishes the tip dependence of IETS intensity, showing that an elevated position channels most of the tunneling current through the CO molecule even for multiatom tips, while a large fraction of the tunneling current bypasses the CO molecule in the case of CO/Cu(111).

  17. Identification of novel histone deacetylase 1 inhibitors by combined pharmacophore modeling, 3D-QSAR analysis, in silico screening and Density Functional Theory (DFT) approaches

    NASA Astrophysics Data System (ADS)

    Choubey, Sanjay K.; Mariadasse, Richard; Rajendran, Santhosh; Jeyaraman, Jeyakanthan

    2016-12-01

    Overexpression of HDAC1, a member of Class I histone deacetylase is reported to be implicated in breast cancer. Epigenetic alteration in carcinogenesis has been the thrust of research for few decades. Increased deacetylation leads to accelerated cell proliferation, cell migration, angiogenesis and invasion. HDAC1 is pronounced as the potential drug target towards the treatment of breast cancer. In this study, the biochemical potential of 6-aminonicotinamide derivatives was rationalized. Five point pharmacophore model with one hydrogen-bond acceptor (A3), two hydrogen-bond donors (D5, D6), one ring (R12) and one hydrophobic group (H8) was developed using 6-aminonicotinamide derivatives. The pharmacophore hypothesis yielded a 3D-QSAR model with correlation-coefficient (r2 = 0.977, q2 = 0.801) and it was externally validated with (r2pred = 0.929, r2cv = 0.850 and r2m = 0.856) which reveals the statistical significance of the model having high predictive power. The model was then employed as 3D search query for virtual screening against compound libraries (Zinc, Maybridge, Enamine, Asinex, Toslab, LifeChem and Specs) in order to identify novel scaffolds which can be experimentally validated to design future drug molecule. Density Functional Theory (DFT) at B3LYP/6-31G* level was employed to explore the electronic features of the ligands involved in charge transfer reaction during receptor ligand interaction. Binding free energy (ΔGbind) calculation was done using MM/GBSA which defines the affinity of ligands towards the receptor.

  18. The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory.

    PubMed

    Karabacak, Mehmet; Calisir, Zuhre; Kurt, Mustafa; Kose, Etem; Atac, Ahmet

    2016-01-15

    In this study, ethyl-6-chloronicotinate (E-6-ClN) molecule is recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1) (FT-IR, FT-Raman and dispersive Raman, respectively) in the solid phase. ((1))H and ((13))C nuclear magnetic resonance (NMR) spectra are recorded in DMSO solution. The structural and spectroscopic data of the molecule are obtained for two possible isomers (S1 and S2) from DFT (B3LYP) with 6-311++G(d,p) basis set calculations. The geometry of the molecule is fully optimized, vibrational spectra are calculated and fundamental vibrations are assigned on the basis of the potential energy distribution (PED) of the vibrational modes. ((1))H and ((13))C NMR chemical shifts are calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strengths, wavelengths, HOMO and LUMO energies, are performed by time-dependent density functional theory (TD-DFT). Total and partial density of state and overlap population density of state diagrams analysis are presented for E-6-ClN molecule. Furthermore, frontier molecular orbitals (FMO), molecular electrostatic potential, and thermodynamic features are performed. In addition to these, reduced density gradient of the molecule is performed and discussed. As a conclusion, the calculated results are compared with the experimental spectra of the title compound. The results of the calculations are applied to simulate the vibrational spectra of the molecule, which show excellent agreement with the observed ones. The theoretical and tentative results will give us a detailed description of the structural and physicochemical properties of the molecule. Natural bond orbital analysis is done to have more information stability of the molecule arising from charge delocalization, and to reveal the information regarding charge transfer within the molecules. PMID:26483317

  19. Anatase nanoparticle surface reactivity in NaCl media: a CD-MUSIC model interpretation of combined experimental and density functional theory studies.

    PubMed

    Ridley, Moira K; Machesky, Michael L; Kubicki, James D

    2013-07-01

    The effect of particle size on the primary charging behavior of a suite of monodisperse nanometer diameter (4, 20, and 40 nm) anatase samples has been quantitatively examined with macroscopic experimental studies. The experimental results were evaluated using surface complexation modeling, which explicitly incorporated corresponding molecular-scale information from density functional theory (DFT) simulation studies. Potentiometric titrations were completed in NaCl media, at five ionic strengths (from 0.005 to 0.3 m), and over a wide pH range (3-11), at a temperature of 25 °C. From the experimental results, the pH of zero net proton charge (pHznpc) for the 4 and 20 nm diameter samples was 6.42, whereas the pHznpc was 6.22 for the 40 nm sample. The slopes of the net proton charge curves increased with an increase in particle size. Multisite surface complexation and charge distribution (CD) models, with a Basic Stern layer description of the electric double layer, were developed to describe all experimental data. Fits to the experimental data included an inner-sphere Na-bidentate species, an outer-sphere Na-monodentate species, and outer-sphere Cl-monodentate species. DFT simulations found the Na-bidentate species to be the most stable species on the (101) anatase surface (the predominant crystal face). The CD value for the Na-bidentate species was calculated using a bond valence interpretation of the DFT-optimized geometry. The Stern layer capacitance value varied systematically with particle size. The collective experimental and modeling studies show that subtle differences exist in the interface reactivity of nanometer diameter anatase samples. These results should help to further elucidate an understanding of the solid-aqueous solution interface reactivity of nanosized particles.

  20. The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory

    NASA Astrophysics Data System (ADS)

    Karabacak, Mehmet; Calisir, Zuhre; Kurt, Mustafa; Kose, Etem; Atac, Ahmet

    2016-01-01

    In this study, ethyl-6-chloronicotinate (E-6-ClN) molecule is recorded in the region 4000-400 cm- 1 and 3500-100 cm- 1 (FT-IR, FT-Raman and dispersive Raman, respectively) in the solid phase. 1H and 13C nuclear magnetic resonance (NMR) spectra are recorded in DMSO solution. The structural and spectroscopic data of the molecule are obtained for two possible isomers (S1 and S2) from DFT (B3LYP) with 6-311++G(d,p) basis set calculations. The geometry of the molecule is fully optimized, vibrational spectra are calculated and fundamental vibrations are assigned on the basis of the potential energy distribution (PED) of the vibrational modes. 1H and 13C NMR chemical shifts are calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strengths, wavelengths, HOMO and LUMO energies, are performed by time-dependent density functional theory (TD-DFT). Total and partial density of state and overlap population density of state diagrams analysis are presented for E-6-ClN molecule. Furthermore, frontier molecular orbitals (FMO), molecular electrostatic potential, and thermodynamic features are performed. In addition to these, reduced density gradient of the molecule is performed and discussed. As a conclusion, the calculated results are compared with the experimental spectra of the title compound. The results of the calculations are applied to simulate the vibrational spectra of the molecule, which show excellent agreement with the observed ones. The theoretical and tentative results will give us a detailed description of the structural and physicochemical properties of the molecule. Natural bond orbital analysis is done to have more information stability of the molecule arising from charge delocalization, and to reveal the information regarding charge transfer within the molecules.

  1. Combining metabolic pathway analysis with Evolutionary Game Theory: explaining the occurrence of low-yield pathways by an analytic optimization approach.

    PubMed

    Schuster, Stefan; de Figueiredo, Luis F; Schroeter, Anja; Kaleta, Christoph

    2011-08-01

    Elementary-mode analysis is a powerful method for detecting all potential pathways in a metabolic network and computing the associated molar yields. Metabolic pathways can be interpreted as different strategies of organisms. Thus, methods from Evolutionary Game Theory can be employed. In Flux Balance Analysis (FBA), it is usually assumed that molar yields of relevant products (such as biomass or ATP) have been maximized during evolution. This has been questioned on game-theoretical grounds. In particular, in situations that can be characterized as a Prisoner's Dilemma, maximization of flux is not in line with maximization of yield. Under other conditions (that is, for other parameter values of maximal velocities), a Harmony game can result, where the above two maximization criteria give the same result. Here, we analyse the optimal situations under varying conditions. In particular, we consider the case where the cell can allocate a certain amount of protein on several enzymes in a varying distribution and model this by a linear programming problem in which not only the rates but also the maximal velocities are variable. It turns out that in the case of low or moderate synthesis costs for the enzymes of the high-yield pathway, maximizing pathway flux is in line with maximizing molar yield while in the case of high costs, it is not. This may explain the observation that many cells such as striated muscle cells, tumour cells, activated lymphocytes and several yeasts do not reallocate protein away from glycolytic enzymes towards TCA cycle and respiratory chain enzymes, in spite of the higher efficiency of respiration. This provides a straightforward explanation of the Warburg effect in tumour cells.

  2. How Bond Length Alternation and Thermal Disorder Affect the Optical Excitation Energies of π-Conjugated Chains: A Combined Density Functional Theory and Molecular Dynamics Study.

    PubMed

    Bois, Juliana; Körzdörfer, Thomas

    2016-04-12

    We dissect the sources of error leading to inaccuracies in the description of the geometry and optical excitation energies of π-conjugated polymers. While the ground-state bond length alternation is shown to be badly reproduced by standard functionals, the recently adapted functionals PBEh* and ωPBE* as well as the double hybrid functional XYGJ-OS manage to replicate results obtained at the CCSD(T) level. By analysis of the bond length alternation in the excited state, a sensitive dependence of the exciton localization on the long-range behavior of the functional and the amount of Hartree-Fock exchange present is shown. Introducing thermal disorder through molecular dynamics simulations allows the consideration of a range of thermally accessible configurations of each oligomer, including trans to cis rotations, which break the conjugation of the backbone. Thermal disorder has a considerable effect when combined with functionals that overestimate the delocalization of the excitation, such as B3LYP. For functionals with a larger amount of exact exchange such as our PBEh* and ωPBE*, however, the effect is small, as excitations are often localized enough to fit between twists in the chain. PMID:26960057

  3. Combining density functional theory (DFT) and pair distribution function (PDF) analysis to solve the structure of metastable materials: the case of metakaolin.

    PubMed

    White, Claire E; Provis, John L; Proffen, Thomas; Riley, Daniel P; van Deventer, Jannie S J

    2010-04-01

    Understanding the atomic structure of complex metastable (including glassy) materials is of great importance in research and industry, however, such materials resist solution by most standard techniques. Here, a novel technique combining thermodynamics and local structure is presented to solve the structure of the metastable aluminosilicate material metakaolin (calcined kaolinite) without the use of chemical constraints. The structure is elucidated by iterating between least-squares real-space refinement using neutron pair distribution function data, and geometry optimisation using density functional modelling. The resulting structural representation is both energetically feasible and in excellent agreement with experimental data. This accurate structural representation of metakaolin provides new insight into the local environment of the aluminium atoms, with evidence of the existence of tri-coordinated aluminium. By the availability of this detailed chemically feasible atomic description, without the need to artificially impose constraints during the refinement process, there exists the opportunity to tailor chemical and mechanical processes involving metakaolin and other complex metastable materials at the atomic level to obtain optimal performance at the macro-scale. PMID:20237714

  4. Combined short and long-delay tandem shock waves to improve shock wave lithotripsy according to the Gilmore-Akulichev theory.

    PubMed

    de Icaza-Herrera, Miguel; Fernández, Francisco; Loske, Achim M

    2015-04-01

    Extracorporeal shock wave lithotripsy is a common non-invasive treatment for urinary stones whose fragmentation is achieved mainly by acoustic cavitation and mechanical stress. A few years ago, in vitro and in vivo experimentation demonstrated that such fragmentation can be improved, without increasing tissue damage, by sending a second shock wave hundreds of microseconds after the previous wave. Later, numerical simulations revealed that if the second pulse had a longer full width at half maximum than a standard shock wave, cavitation could be enhanced significantly. On the other side, a theoretical study showed that stress inside the stone can be increased if two lithotripter shock waves hit the stone with a delay of only 20 μs. We used the Gilmore-Akulichev formulation to show that, in principle, both effects can be combined, that is, stress and cavitation could be increased using a pressure pulse with long full width at half maximum, which reaches the stone within hundreds of microseconds after two 20 μs-delayed initial shock waves. Implementing the suggested pressure profile into clinical devices could be feasible, especially with piezoelectric shock wave sources. PMID:25553714

  5. Combined short and long-delay tandem shock waves to improve shock wave lithotripsy according to the Gilmore-Akulichev theory.

    PubMed

    de Icaza-Herrera, Miguel; Fernández, Francisco; Loske, Achim M

    2015-04-01

    Extracorporeal shock wave lithotripsy is a common non-invasive treatment for urinary stones whose fragmentation is achieved mainly by acoustic cavitation and mechanical stress. A few years ago, in vitro and in vivo experimentation demonstrated that such fragmentation can be improved, without increasing tissue damage, by sending a second shock wave hundreds of microseconds after the previous wave. Later, numerical simulations revealed that if the second pulse had a longer full width at half maximum than a standard shock wave, cavitation could be enhanced significantly. On the other side, a theoretical study showed that stress inside the stone can be increased if two lithotripter shock waves hit the stone with a delay of only 20 μs. We used the Gilmore-Akulichev formulation to show that, in principle, both effects can be combined, that is, stress and cavitation could be increased using a pressure pulse with long full width at half maximum, which reaches the stone within hundreds of microseconds after two 20 μs-delayed initial shock waves. Implementing the suggested pressure profile into clinical devices could be feasible, especially with piezoelectric shock wave sources.

  6. A combined Mössbauer, magnetic circular dichroism, and density functional theory approach for iron cross-coupling catalysis: electronic structure, in situ formation, and reactivity of iron-mesityl-bisphosphines.

    PubMed

    Daifuku, Stephanie L; Al-Afyouni, Malik H; Snyder, Benjamin E R; Kneebone, Jared L; Neidig, Michael L

    2014-06-25

    While iron-bisphosphines have emerged as effective catalysts for C-C cross-coupling, the nature of the in situ formed iron species, elucidation of the active catalysts and the mechanisms of catalysis have remained elusive. A combination of (57)Fe Mössbauer and magnetic circular dichroism (MCD) spectroscopies of well-defined and in situ formed mesityl-iron(II)-SciOPP species combined with density functional theory (DFT) investigations provides the first direct insight into electronic structure, bonding and in situ speciation of mesityl-iron(II)-bisphosphines in the Kumada cross-coupling of MesMgBr and primary alkyl halides using FeCl2(SciOPP). Combined with freeze-trapped solution Mössbauer studies of reactions with primary alkyl halides, these studies demonstrate that distorted square-planar FeMes2(SciOPP) is the active catalyst for cross-coupling and provide insight into the molecular-level mechanism of catalysis. These studies also define the effects of key reaction protocol details, including the role of the slow Grignard addition method and the addition of excess SciOPP ligand, in leading to high product yields and selectivities. PMID:24918160

  7. Reactivity of Dimeric Tetrazirconium(IV) Wells-Dawson Polyoxometalate toward Dipeptide Hydrolysis Studied by a Combined Experimental and Density Functional Theory Approach.

    PubMed

    Ly, Hong Giang T; Mihaylov, Tzvetan; Absillis, Gregory; Pierloot, Kristine; Parac-Vogt, Tatjana N

    2015-12-01

    Detailed kinetic studies on the hydrolysis of glycylglycine (Gly-Gly) in the presence of the dimeric tetrazirconium(IV)-substituted Wells-Dawson-type polyoxometalate Na14[Zr4(P2W16O59)2(μ3-O)2(OH)2(H2O)4] · 57H2O (1) were performed by a combination of (1)H, (13)C, and (31)P NMR spectroscopies. The catalyst was shown to be stable under a broad range of reaction conditions. The effect of pD on the hydrolysis of Gly-Gly showed a bell-shaped profile with the fastest hydrolysis observed at pD 7.4. The observed rate constant for the hydrolysis of Gly-Gly at pD 7.4 and 60 °C was 4.67 × 10(-7) s(-1), representing a significant acceleration as compared to the uncatalyzed reaction. (13)C NMR data were indicative for coordination of Gly-Gly to 1 via its amide oxygen and amine nitrogen atoms, resulting in a hydrolytically active complex. Importantly, the effective hydrolysis of a series of Gly-X dipeptides with different X side chain amino acids in the presence of 1 was achieved, and the observed rate constant was shown to be dependent on the volume, chemical nature, and charge of the X amino acid side chain. To give a mechanistic explanation of the observed catalytic hydrolysis of Gly-Gly, a detailed quantum-chemical study was performed. The theoretical results confirmed the nature of the experimentally suggested binding mode in the hydrolytically active complex formed between Gly-Gly and 1. To elucidate the role of 1 in the hydrolytic process, both the uncatalyzed and the polyoxometalate-catalyzed reactions were examined. In the rate-determining step of the uncatalyzed Gly-Gly hydrolysis, a carboxylic oxygen atom abstracts a proton from a solvent water molecule and the nascent OH nucleophile attacks the peptide carbon atom. Analogous general-base activity of the free carboxylic group was found to take place also in the case of polyoxometalate-catalyzed hydrolysis as the main catalytic effect originates from the -C═O···Zr(IV) binding.

  8. An application of the novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: An ionic dissociation of a water molecule in the supercritical water.

    PubMed

    Takahashi, Hideaki; Satou, Wataru; Hori, Takumi; Nitta, Tomoshige

    2005-01-22

    A novel quantum chemical approach recently developed has been applied to an ionic dissociation of a water molecule (2H(2)O-->H(3)O(+)+OH(-)) in ambient and supercritical water. The method is based on the quantum mechanical/molecular mechanical (QM/MM) simulations combined with the theory of energy representation (QM/MM-ER), where the energy distribution function of MM solvent molecules around a QM solute serves as a fundamental variable to determine the hydration free energy of the solute according to the rigorous framework of the theory of energy representation. The density dependence of the dissociation free energy in the supercritical water has been investigated for the density range from 0.1 to 0.6 g/cm(3) with the temperature fixed at a constant. It has been found that the product ionic species significantly stabilizes in the high density region as compared with the low density. Consequently, the dissociation free energy decreases monotonically as the density increases. The decomposition of the hydration free energy has revealed that the entropic term (-TDeltaS) strongly depends on the density of the solution and dominates the behavior of the dissociation free energy with respect to the variation of the density. The increase in the entropic term in the low density region can be attributed to the decrease in the translational degrees of freedom brought about by the aggregation of solvent water molecules around the ionic solute.

  9. Rate theories for biologists

    PubMed Central

    Zhou, Huan-Xiang

    2012-01-01

    Some of the rate theories that are most useful for modeling biological processes are reviewed. By delving into some of the details and subtleties in the development of the theories, the review will hopefully help the reader gain a more than superficial perspective. Examples are presented to illustrate how rate theories can be used to generate insight at the microscopic level into biomolecular behaviors. Attempt is made to clear up a number of misconceptions in the literature regarding popular rate theories, including the appearance of Planck’s constant in the transition-state theory and the Smoluchowski result as an upper limit for protein-protein and protein-DNA association rate constants. Future work in combining the implementation of rate theories through computer simulations with experimental probes of rate processes, and in modeling effects of intracellular environments so theories can be used for generating rate constants for systems biology studies is particularly exciting. PMID:20691138

  10. String Theory and Gauge Theories

    SciTech Connect

    Maldacena, Juan

    2009-02-20

    We will see how gauge theories, in the limit that the number of colors is large, give string theories. We will discuss some examples of particular gauge theories where the corresponding string theory is known precisely, starting with the case of the maximally supersymmetric theory in four dimensions which corresponds to ten dimensional string theory. We will discuss recent developments in this area.

  11. Geographical Theories.

    ERIC Educational Resources Information Center

    Golledge, Reginald G.

    1996-01-01

    Discusses the origin of theories in geography and particularly the development of location theories. Considers the influence of economic theory on agricultural land use, industrial location, and geographic location theories. Explores a set of interrelated activities that show how the marketing process illustrates process theory. (MJP)

  12. Potassium-induced effect on structure and chemical activity of CuxO/Cu(111) (x≤2) surface: A combined scanning tunneling microscopy and density functional theory study

    SciTech Connect

    Liu, Ping; An, Wei; Stacchiola, Dario; Xu, Fang

    2015-10-16

    Potassium (K) plays an essential role in promoting catalytic reaction in many established industrial catalytic processes. Here, we report a combined study using scanning tunneling microscopy (STM) and density functional theory (DFT) in understanding the effect of depositing K on the atomic and electronic structures as well as chemical activities of CuxO/Cu(111) (x≤2). The DFT calculations observe a pseudomorphic growth of K on CuxO/Cu(111) up to 0.19 monolayer (ML) of coverage, where K binds the surface via strong ionic interaction with chemisorbed oxygen and the relatively weak electrostatic interactions with copper ions, lower and upper oxygen on the CuxO rings. The simulated STM pattern based on the DFT results agrees well with the experimental observations. The deposited K displays great impact on the surface electronic structure of CuxO/Cu(111), which induces significant reduction in work function and leads to a strong electron polarization on the surface. The promotion of K on the surface binding properties is selective. It varies depending on the nature of adsorbates. According to our results, K has little effect on surface acidity, while it enhances the surface basicity significantly. As a consequence, the presence of K does not help for CO adsorption on CuxO/Cu(111), but being able to accelerate the activation of CO2. Thus, such promotion strongly depends on the combinations from both geometric and electronic effects. Our results highlight the origin of promoting effect of alkalis in the design of catalysts for the complex reactions.

  13. Photoinduced Localized Unfolding of Tubulin Dimers Bound to a Water Soluble Porphyrin and the Search for Binding Location Using Docking Simulations Guided by a Combination of Resonance Raman Spectroscopy and Density Functional Theory

    NASA Astrophysics Data System (ADS)

    McMicken, Brady; Brancaleon, Lorenzo; Thomas, Robert

    2014-03-01

    The ability to modify the conformation of a protein by controlling its partial unfolding may have practical applications such as inhibiting its function. One method of locally unfolding a protein involves the use of a photosensitizer non-covalently bound to a protein which triggers photochemical reactions upon irradiation leading to protein conformational changes. We investigate the photoinduced conformational changes of tubulin mediated by a bound water soluble porphyrin which acts as a photosensitizer. Also of interest is how conformational changes of tubulin affect its function such as forming microtubules and the mechanism responsible for the structural change. To better understand the conformational change we must find the binding location between the porphyrin and protein. Density functional theory calculations will be combined with Resonance Raman spectroscopy to correlate the changes in vibrational modes of the porphyrin with changes in its physical structure upon binding to tubulin. This will allow us to determine the distorted conformation of the porphyrin when bound to tubulin which will subsequently be used in docking simulations to find the most likely binding configuration. Consortium Research Fellows Program.

  14. Investigation of the Fe{sup 3+} centers in perovskite KMgF{sub 3} through a combination of ab initio (density functional theory) and semi-empirical (superposition model) calculations

    SciTech Connect

    Emül, Y.; Erbahar, D.; Açıkgöz, M.

    2015-08-14

    Analyses of the local crystal and electronic structure in the vicinity of Fe{sup 3+} centers in perovskite KMgF{sub 3} crystal have been carried out in a comprehensive manner. A combination of density functional theory (DFT) and a semi-empirical superposition model (SPM) is used for a complete analysis of all Fe{sup 3+} centers in this study for the first time. Some quantitative information has been derived from the DFT calculations on both the electronic structure and the local geometry around Fe{sup 3+} centers. All of the trigonal (K-vacancy case, K-Li substitution case, and normal trigonal Fe{sup 3+} center case), FeF{sub 5}O cluster, and tetragonal (Mg-vacancy and Mg-Li substitution cases) centers have been taken into account based on the previously suggested experimental and theoretical inferences. The collaboration between the experimental data and the results of both DFT and SPM calculations provides us to understand most probable structural model for Fe{sup 3+} centers in KMgF{sub 3}.

  15. C-C bond unsaturation degree in monosubstituted ferrocenes for molecular electronics investigated by a combined near-edge x-ray absorption fine structure, x-ray photoemission spectroscopy, and density functional theory approach

    SciTech Connect

    Boccia, A.; Lanzilotto, V.; Marrani, A. G.; Zanoni, R.; Stranges, S.; Alagia, M.; Fronzoni, G.; Decleva, P.

    2012-04-07

    We present the results of an experimental and theoretical investigation of monosubstituted ethyl-, vinyl-, and ethynyl-ferrocene (EtFC, VFC, and EFC) free molecules, obtained by means of synchrotron-radiation based C 1s photoabsorption (NEXAFS) and photoemission (C 1s XPS) spectroscopies, and density functional theory (DFT) calculations. Such a combined study is aimed at elucidating the role played by the C-C bond unsaturation degree of the substituent on the electronic structure of the ferrocene derivatives. Such substituents are required for molecular chemical anchoring onto relevant surfaces when ferrocenes are used for molecular electronics hybrid devices. The high resolution C 1s NEXAFS spectra exhibit distinctive features that depend on the degree of unsaturation of the hydrocarbon substituent. The theoretical approach to consider the NEXAFS spectrum made of three parts allowed to disentangle the specific contribution of the substituent group to the experimental spectrum as a function of its unsaturation degree. C 1s IEs were derived from the experimental data analysis based on the DFT calculated IE values for the different carbon atoms of the substituent and cyclopentadienyl (Cp) rings. Distinctive trends of chemical shifts were observed for the substituent carbon atoms and the substituted atom of the Cp ring along the series of ferrocenes. The calculated IE pattern was rationalized in terms of initial and final state effects influencing the IE value, with special regard to the different mechanism of electron conjugation between the Cp ring and the substituent, namely the {sigma}/{pi} hyperconjugation in EtFC and the {pi}-conjugation in VFC and EFC.

  16. C-C bond unsaturation degree in monosubstituted ferrocenes for molecular electronics investigated by a combined near-edge x-ray absorption fine structure, x-ray photoemission spectroscopy, and density functional theory approach

    NASA Astrophysics Data System (ADS)

    Boccia, A.; Lanzilotto, V.; Marrani, A. G.; Stranges, S.; Zanoni, R.; Alagia, M.; Fronzoni, G.; Decleva, P.

    2012-04-01

    We present the results of an experimental and theoretical investigation of monosubstituted ethyl-, vinyl-, and ethynyl-ferrocene (EtFC, VFC, and EFC) free molecules, obtained by means of synchrotron-radiation based C 1s photoabsorption (NEXAFS) and photoemission (C 1s XPS) spectroscopies, and density functional theory (DFT) calculations. Such a combined study is aimed at elucidating the role played by the C-C bond unsaturation degree of the substituent on the electronic structure of the ferrocene derivatives. Such substituents are required for molecular chemical anchoring onto relevant surfaces when ferrocenes are used for molecular electronics hybrid devices. The high resolution C 1s NEXAFS spectra exhibit distinctive features that depend on the degree of unsaturation of the hydrocarbon substituent. The theoretical approach to consider the NEXAFS spectrum made of three parts allowed to disentangle the specific contribution of the substituent group to the experimental spectrum as a function of its unsaturation degree. C 1s IEs were derived from the experimental data analysis based on the DFT calculated IE values for the different carbon atoms of the substituent and cyclopentadienyl (Cp) rings. Distinctive trends of chemical shifts were observed for the substituent carbon atoms and the substituted atom of the Cp ring along the series of ferrocenes. The calculated IE pattern was rationalized in terms of initial and final state effects influencing the IE value, with special regard to the different mechanism of electron conjugation between the Cp ring and the substituent, namely the σ/π hyperconjugation in EtFC and the π-conjugation in VFC and EFC.

  17. Splines and control theory

    NASA Technical Reports Server (NTRS)

    Zhang, Zhimin; Tomlinson, John; Martin, Clyde

    1994-01-01

    In this work, the relationship between splines and the control theory has been analyzed. We show that spline functions can be constructed naturally from the control theory. By establishing a framework based on control theory, we provide a simple and systematic way to construct splines. We have constructed the traditional spline functions including the polynomial splines and the classical exponential spline. We have also discovered some new spline functions such as trigonometric splines and the combination of polynomial, exponential and trigonometric splines. The method proposed in this paper is easy to implement. Some numerical experiments are performed to investigate properties of different spline approximations.

  18. Combination Vaccines

    PubMed Central

    Skibinski, David AG; Baudner, Barbara C; Singh, Manmohan; O’Hagan, Derek T

    2011-01-01

    The combination of diphtheria, tetanus, and pertussis vaccines into a single product has been central to the protection of the pediatric population over the past 50 years. The addition of inactivated polio, Haemophilus influenzae, and hepatitis B vaccines into the combination has facilitated the introduction of these vaccines into recommended immunization schedules by reducing the number of injections required and has therefore increased immunization compliance. However, the development of these combinations encountered numerous challenges, including the reduced response to Haemophilus influenzae vaccine when given in combination; the need to consolidate the differences in the immunization schedule (hepatitis B); and the need to improve the safety profile of the diphtheria, tetanus, and pertussis combination. Here, we review these challenges and also discuss future prospects for combination vaccines. PMID:21572611

  19. Power combiner

    SciTech Connect

    Arnold, Mobius; Ives, Robert Lawrence

    2006-09-05

    A power combiner for the combining of symmetric and asymmetric traveling wave energy comprises a feed waveguide having an input port and a launching port, a reflector for reflecting launched wave energy, and a final waveguide for the collection and transport of launched wave energy. The power combiner has a launching port for symmetrical waves which comprises a cylindrical section coaxial to the feed waveguide, and a launching port for asymmetric waves which comprises a sawtooth rotated about a central axis.

  20. Packaging Theory.

    ERIC Educational Resources Information Center

    Williams, Jeffrey

    1994-01-01

    Considers the recent flood of anthologies of literary criticism and theory as exemplifications of the confluence of pedagogical concerns, economics of publishing, and other historical factors. Looks specifically at how these anthologies present theory. Cites problems with their formatting theory and proposes alternative ways of organizing theory…

  1. String Theory: Big Problem for Small Size

    ERIC Educational Resources Information Center

    Sahoo, S.

    2009-01-01

    String theory is the most promising candidate theory for a unified description of all the fundamental forces that exist in nature. It provides a mathematical framework that combines quantum theory with Einstein's general theory of relativity. The typical size of a string is of the order of 10[superscript -33] cm, called the Planck length. But due…

  2. Grounded theory.

    PubMed

    Harris, Tina

    2015-04-29

    Grounded theory is a popular research approach in health care and the social sciences. This article provides a description of grounded theory methodology and its key components, using examples from published studies to demonstrate practical application. It aims to demystify grounded theory for novice nurse researchers, by explaining what it is, when to use it, why they would want to use it and how to use it. It should enable nurse researchers to decide if grounded theory is an appropriate approach for their research, and to determine the quality of any grounded theory research they read.

  3. Probability Theory

    NASA Astrophysics Data System (ADS)

    Jaynes, E. T.; Bretthorst, G. Larry

    2003-04-01

    Foreword; Preface; Part I. Principles and Elementary Applications: 1. Plausible reasoning; 2. The quantitative rules; 3. Elementary sampling theory; 4. Elementary hypothesis testing; 5. Queer uses for probability theory; 6. Elementary parameter estimation; 7. The central, Gaussian or normal distribution; 8. Sufficiency, ancillarity, and all that; 9. Repetitive experiments, probability and frequency; 10. Physics of 'random experiments'; Part II. Advanced Applications: 11. Discrete prior probabilities, the entropy principle; 12. Ignorance priors and transformation groups; 13. Decision theory: historical background; 14. Simple applications of decision theory; 15. Paradoxes of probability theory; 16. Orthodox methods: historical background; 17. Principles and pathology of orthodox statistics; 18. The Ap distribution and rule of succession; 19. Physical measurements; 20. Model comparison; 21. Outliers and robustness; 22. Introduction to communication theory; References; Appendix A. Other approaches to probability theory; Appendix B. Mathematical formalities and style; Appendix C. Convolutions and cumulants.

  4. Near-infrared-emitting phthalocyanines. A combined experimental and density functional theory study of the structural, optical, and photophysical properties of Pd(II) and Pt(II) α-butoxyphthalocyanines.

    PubMed

    Soldatova, Alexandra V; Kim, Junhwan; Rizzoli, Corrado; Kenney, Malcolm E; Rodgers, Michael A J; Rosa, Angela; Ricciardi, Giampaolo

    2011-02-01

    The structural, optical, and photophysical properties of 1,4,8,11,15,18,22,25-octabutoxyphthalocyaninato-palladium(II), PdPc(OBu)(8), and the newly synthesized platinum analogue PtPc(OBu)(8) are investigated combining X-ray crystallography, static and transient absorption spectroscopy, and relativistic zeroth-order regular approximation (ZORA) Density Functional Theory (DFT)/Time Dependent DFT (TDDFT) calculations where spin-orbit coupling (SOC) effects are explicitly considered. The results are compared to those previously reported for NiPc(OBu)(8) (J. Phys. Chem. A 2005, 109, 2078) in an effort to highlight the effect of the central metal on the structural and photophysical properties of the group 10 transition metal octabutoxyphthalocyanines. Different from the nickel analogue, PdPc(OBu)(8) and PtPc(OBu)(8) show a modest and irregular saddling distortion of the macrocycle, but share with the first member of the group similar UV-vis spectra, with the deep red and intense Q-band absorption experiencing a blue shift down the group, as observed in virtually all tetrapyrrolic complexes of this triad. The blue shift of the Q-band along the MPc(OBu)(8) (M = Ni, Pd, Pt) series is interpreted on the basis of the metal-induced electronic structure changes. Besides the intense deep red absorption, the title complexes exhibit a distinct near-infrared (NIR) absorption due to a transition to the double-group 1E (π,π*) state, which is dominated by the lowest single-group (3)E (π,π*) state. Unlike NiPc(OBu)(8), which is nonluminescent, PdPc(OBu)(8) and PtPc(OBu)(8) show both deep red fluorescence emission and NIR phosphorescence emission. Transient absorption experiments and relativistic spin-orbit TDDFT calculations consistently indicate that fluorescence and phosphorescence emissions occur from the S(1)(π,π*) and T(1)(π,π*) states, respectively, the latter being directly populated from the former, and the triplet state decays directly to the S(0) surface (the triplet

  5. Spanning the Gap between Theory and Practice.

    ERIC Educational Resources Information Center

    Clark, Richard E.

    1982-01-01

    Suggests that new developments in prescriptive theory offer an opportunity for instructional designers to combine research and practice in developing instruction. Ways in which instructional theories can facilitate practical applications are suggested. (MER)

  6. [United theory of aging].

    PubMed

    Trubitsyn, A G

    2012-01-01

    In attempts to develop a means of life prolongation the humankind has created more than three hundred theories of the aging; each of them offers the original cause of aging. However, none of them has given practical result by now. The majority of the theories have now only historical interest. There are several different theories that are mainly under consideration currently. They are based on reliable, proven evidence: the free radical theory, the protein error theory, the replicative senescence theory, the theory of reparation weakening, the immunological theory, several versions of neuroendocrinal theories, and programmed aging theory. The theory presented here is based on conception that the life as the phenomenon represents many of the interconnected physical and chemical processes propelled by energy of the mitochondrial bioenergetical machine. Gradual degradation of all vital processes is caused by the programmed decrease in level of bioenergetics. This theory unites all existing theories of aging constructed on authentic facts: it is shown, that such fundamental phenomena accompanying aging process as the increase in level of reactive oxygen species (ROS), the decrease in the general level of protein synthesis, the limitation of cellular dividing (Haiflick limit), decrease in efficiency of reparation mechanisms are caused by bioenergetics attenuation. Each of these phenomena in turn generates a number of harmful secondary processes. Any of the theories bases on one of these destructive phenomena or their combination. Hence, each of them describes one of sides of process of the aging initially caused by programmed decrease of level of bioenergetics. This united theory gives the chance to understand the nature of aging clock and explains a phenomenon of increase in longevity at the condition of food restriction. Failures of attempts to develop means from aging are explained by that the manipulations with the separate secondary phenomena of attenuation of

  7. Graph Theory

    SciTech Connect

    Sanfilippo, Antonio P.

    2005-12-27

    Graph theory is a branch of discrete combinatorial mathematics that studies the properties of graphs. The theory was pioneered by the Swiss mathematician Leonhard Euler in the 18th century, commenced its formal development during the second half of the 19th century, and has witnessed substantial growth during the last seventy years, with applications in areas as diverse as engineering, computer science, physics, sociology, chemistry and biology. Graph theory has also had a strong impact in computational linguistics by providing the foundations for the theory of features structures that has emerged as one of the most widely used frameworks for the representation of grammar formalisms.

  8. Game theory.

    PubMed

    Dufwenberg, Martin

    2011-03-01

    Game theory is a toolkit for examining situations where decision makers influence each other. I discuss the nature of game-theoretic analysis, the history of game theory, why game theory is useful for understanding human psychology, and why game theory has played a key role in the recent explosion of interest in the field of behavioral economics. WIREs Cogni Sci 2011 2 167-173 DOI: 10.1002/wcs.119 For further resources related to this article, please visit the WIREs website.

  9. Confabulation Theory

    NASA Astrophysics Data System (ADS)

    Solari, Soren; Smith, Andrew; Minnett, Rupert; Hecht-Nielsen, Robert

    2008-06-01

    Confabulation Theory [Hecht-Nielsen R. Confabulation theory. Springer-Verlag; 2007] is the first comprehensive theory of human and animal cognition. Here, we briefly describe Confabulation Theory and discuss experimental results that suggest the theory is correct. Simply put, Confabulation Theory proposes that thinking is like moving. In humans, the theory postulates that there are roughly 4000 thalamocortical modules, the “muscles of thought”. Each module performs an internal competition ( confabulation) between its symbols, influenced by inputs delivered via learned axonal associations with symbols in other modules. In each module, this competition is controlled, as in an individual muscle, by a single graded (i.e., analog) thought control signal. The final result of this confabulation process is a single active symbol, the expression of which also results in launching of action commands that trigger and control subsequent movements and/or thought processes. Modules are manipulated in groups under coordinated, event-contingent control, in a similar manner to our 700 muscles. Confabulation Theory hypothesizes that the control of thinking is a direct evolutionary outgrowth of the control of movement. Establishing a complete understanding of Confabulation Theory will require launching and sustaining a massive new phalanx of confabulation neuroscience research.

  10. Combinations Therapies.

    PubMed

    Reinmuth, Niels; Reck, Martin

    2015-01-01

    Immunotherapy of cancer encompasses different strategies that elicit or enhance the immune response against tumors. The first results from clinical studies have provided promising data for the treatment of lung cancer patients with immunomodulating monotherapies. To improve the potential benefit of cancer immunotherapy, synergistic combinations of the various immunotherapy approaches or of different elements within each of the immunotherapy approaches are being explored. The rationale typically involves different but complementary mechanisms of action, eventually impinging on more than one immune system mechanism. As a prominent example, the simultaneous blockade of PD-1 and CTLA-4 is giving rise to therapeutic synergy, while still offering room for efficacy improvement. Moreover, combinations of immunomodulating agents with chemotherapy or targeted molecules are being tested. Animal models suggest that immunotherapies in combination with these various options offer evidence for synergistic effects and are likely to radically change cancer treatment paradigms. However, data obtained so far indicate that toxic side effects are also potentiated, which may even restrict the selection of patients that are suitable for these combinational approaches. Advancing the field of combinatorial immunotherapy will require changes in the way investigational agents are clinically developed as well as novel experimental end-points for efficacy evaluation. However, this combined therapeutic manipulation of both tumor and stromal cells may lead to a dramatic change in the therapeutic options of lung cancer patients in any disease stage that can only grossly be appreciated by the current studies. PMID:26384009

  11. Simultaneous control of emission localization and two-photon absorption efficiency in dissymmetrical chromophores.

    PubMed

    Katan, Claudine; Charlot, Marina; Mongin, Olivier; Le Droumaguet, Céline; Jouikov, Viatcheslav; Terenziani, Francesca; Badaeva, Ekaterina; Tretiak, Sergei; Blanchard-Desce, Mireille

    2010-03-11

    The aim of the present work is to demonstrate that combined spatial tuning of fluorescence and two-photon absorption (TPA) properties of multipolar chromophores can be achieved by introduction of slight electronic chemical dissymmetry. In that perspective, two model series of structurally related chromophores have been designed and investigated. One is based on rod-like quadrupolar chromophores bearing either two identical or different electron-donating (D) end groups and the other on three-branched octupolar chromophores built from a trigonal donating moiety bearing identical or different acceptor (A) peripheral groups. The influence of the electronic dissymmetry is investigated by combined experimental and theoretical studies of the linear and nonlinear optical properties of dissymmetrical chromophores compared to their symmetrical counterparts. In both types of systems (i.e., quadrupoles and octupoles), experiments and theory reveal that excitation is essentially delocalized and that excitation involves synchronized charge redistribution (i.e., concerted intramolecular charge transfer) between the different D and A moieties within the multipolar structure. In contrast, the emission stems only from a particular dipolar subunit bearing the strongest D or A moiety due to fast excitation localization after excitation, prior to emission. Hence, control of emission characteristics (polarization and emission spectrum), can be achieved, in addition to localization, by controlled introduction of electronic dissymmetry (i.e., replacement of one of the D or A end-groups by a slightly stronger D' or A' unit). Interestingly, slight dissymmetrical functionalization of both quadrupolar and octupolar compounds does not lead to significant loss in TPA responses and can even be beneficial due to the spectral broadening and peak position tuning that it allows. This study thus reveals an original molecular engineering route allowing TPA enhancement in multipolar structures, due to

  12. Simultaneous control of emission localization and two-photon absorption efficiency in dissymmetrical chromophores

    SciTech Connect

    Tretiak, Sergei

    2009-01-01

    The aim of the present work is to demonstrate that combined spectral tuning of fluorescence and two-photon absorption (TPA) properties of multipolar chromophores can be achieved by introduction of slight electronic chemical dissymmetry. In that perspective, two novel series of structurally related chromophores have been designed and studied: a first series based on rod-like quadrupolar chromophores bearing different electron-donating (D) end groups and a second series based on three-branched octupolar chromophores built from a trigonal donating moiety and bearing various acceptor (A) peripheral groups. The influence of the electronic dissymmetry is investigated by combined experimental and theoretical studies of the linear and nonlinear optical properties of dissymmetric chromophores compared to their symmetrical counterparts. In both types of systems (i.e. quadrupoles and octupoles) experiments and theory reveal that excitation is essentially delocalized and that excitation involves synchronized charge redistribution between the different D and A moieties within the multipolar structure (i.e. concerted intramolecular charge transfer). In contrast, the emission stems only from a particular dipolar subunit bearing the strongest D or A moieties due to fast excitation localization after excitation prior to emission. Hence control of emission characteristics (polarization and emission spectrum) in addition to localization can be achieved by controlled introduction of electronic dissymmetry (i.e. replacement of one of the D or A end-groups by a slightly stronger D{prime} or A{prime} units). Interestingly dissymmetrical functionalization of both quadrupolar and octupolar compounds does not lead to significant loss in TPA responses and can even be beneficial due to the spectral broadening and peak position tuning that it allows. This study thus reveals an original molecular engineering route strategy allowing major TPA enhancement in multipolar structures due to concerted

  13. Combination Light

    NASA Technical Reports Server (NTRS)

    1990-01-01

    The Rayovac TANDEM is an advanced technology combination work light and general purpose flashlight that incorporates several NASA technologies. The TANDEM functions as two lights in one. It features a long range spotlight and wide angle floodlight; simple one-hand electrical switching changes the beam from spot to flood. TANDEM developers made particular use of NASA's extensive research in ergonomics in the TANDEM's angled handle, convenient shape and different orientations. The shatterproof, water resistant plastic casing also draws on NASA technology, as does the shape and beam distance of the square diffused flood. TANDEM's heavy duty magnet that permits the light to be affixed to any metal object borrows from NASA research on rare earth magnets that combine strong magnetic capability with low cost. Developers used a NASA-developed ultrasonic welding technique in the light's interior.

  14. Compatible quantum theory.

    PubMed

    Friedberg, R; Hohenberg, P C

    2014-09-01

    Formulations of quantum mechanics (QM) can be characterized as realistic, operationalist, or a combination of the two. In this paper a realistic theory is defined as describing a closed system entirely by means of entities and concepts pertaining to the system. An operationalist theory, on the other hand, requires in addition entities external to the system. A realistic formulation comprises an ontology, the set of (mathematical) entities that describe the system, and assertions, the set of correct statements (predictions) the theory makes about the objects in the ontology. Classical mechanics is the prime example of a realistic physical theory. A straightforward generalization of classical mechanics to QM is hampered by the inconsistency of quantum properties with classical logic, a circumstance that was noted many years ago by Birkhoff and von Neumann. The present realistic formulation of the histories approach originally introduced by Griffiths, which we call 'compatible quantum theory (CQT)', consists of a 'microscopic' part (MIQM), which applies to a closed quantum system of any size, and a 'macroscopic' part (MAQM), which requires the participation of a large (ideally, an infinite) system. The first (MIQM) can be fully formulated based solely on the assumption of a Hilbert space ontology and the noncontextuality of probability values, relying in an essential way on Gleason's theorem and on an application to dynamics due in large part to Nistico. Thus, the present formulation, in contrast to earlier ones, derives the Born probability formulas and the consistency (decoherence) conditions for frameworks. The microscopic theory does not, however, possess a unique corpus of assertions, but rather a multiplicity of contextual truths ('c-truths'), each one associated with a different framework. This circumstance leads us to consider the microscopic theory to be physically indeterminate and therefore incomplete, though logically coherent. The completion of the theory

  15. Effective theories of universal theories

    DOE PAGESBeta

    Wells, James D.; Zhang, Zhengkang

    2016-01-20

    It is well-known but sometimes overlooked that constraints on the oblique parameters (most notably S and T parameters) are generally speaking only applicable to a special class of new physics scenarios known as universal theories. The oblique parameters should not be associated with Wilson coefficients in a particular operator basis in the effective field theory (EFT) framework, unless restrictions have been imposed on the EFT so that it describes universal theories. Here, we work out these restrictions, and present a detailed EFT analysis of universal theories. We find that at the dimension-6 level, universal theories are completely characterized by 16more » parameters. They are conveniently chosen to be: 5 oblique parameters that agree with the commonly-adopted ones, 4 anomalous triple-gauge couplings, 3 rescaling factors for the h3, hff, hV V vertices, 3 parameters for hV V vertices absent in the Standard Model, and 1 four-fermion coupling of order yf2. Furthermore, all these parameters are defined in an unambiguous and basis-independent way, allowing for consistent constraints on the universal theories parameter space from precision electroweak and Higgs data.« less

  16. Communication Theory.

    ERIC Educational Resources Information Center

    Penland, Patrick R.

    Three papers are presented which delineate the foundation of theory and principles which underlie the research and instructional approach to communications at the Graduate School of Library and Information Science, University of Pittsburgh. Cybernetic principles provide the integration, and validation is based in part on a situation-producing…

  17. Electroweak Theory

    NASA Astrophysics Data System (ADS)

    Paschos, E. A.

    2005-01-01

    The electroweak theory unifies two basic forces of nature: the weak force and electromagnetism. This book is a concise introduction to the structure of the electroweak theory and its applications. It describes the structure and properties of field theories with global and local symmetries, leading to the construction of the standard model. It describes the new particles and processes predicted by the theory, and compares them with experimental results. It also covers neutral currents, the properties of W and Z bosons, the properties of quarks and mesons containing heavy quarks, neutrino oscillations, CP-asymmetries in K, D, and B meson decays, and the search for Higgs particles. Each chapter contains problems, stemming from the long teaching experience of the author, to supplement the text. This will be of great interest to graduate students and researchers in elementary particle physics. Password protected solutions are available to lecturers at www.cambridge.org/9780521860987. Each chapter has an introduction highlighting its contents and giving a historical perspective. Chapters are cross-referenced, interrelating concepts and sections of the book. Contains 49 exercises

  18. Leadership Theories.

    ERIC Educational Resources Information Center

    Sferra, Bobbie A.; Paddock, Susan C.

    This booklet describes various theoretical aspects of leadership, including the proper exercise of authority, effective delegation, goal setting, exercise of control, assignment of responsibility, performance evaluation, and group process facilitation. It begins by describing the evolution of general theories of leadership from historic concepts…

  19. Control Theory.

    ERIC Educational Resources Information Center

    Toso, Robert B.

    2000-01-01

    Inspired by William Glasser's Reality Therapy ideas, Control Theory (CT) is a disciplinary approach that stresses people's ability to control only their own behavior, based on internal motivations to satisfy five basic needs. At one North Dakota high school, CT-trained teachers are the program's best recruiters. (MLH)

  20. Quantitative evaluation of initial symptoms as predictors to detect adverse drug reactions using Bayes' theory: expansion and evaluation of drug-adverse drug reaction-initial symptom combinations using adverse event reporting system database.

    PubMed

    Kobayashi, Daisuke; Hosaka, Shigeru; Inoue, Emiko; Ohshima, Kimie; Kutsuma, Nobuaki; Oshima, Shinji; Okuno, Yasushi

    2013-01-01

    In prescription dispensing in Japan, to avoid adverse drug reactions (ADR) pharmacists provide patients with information concerning the initial symptoms (IS) of any ADR that might be caused by the drugs they have been prescribed. However, the usefulness of such information for preventing ADR has not been quantitatively evaluated. We previously performed a trial calculation of the usefulness of rash as a predictor of drug-induced liver disorders by applying Bayes' theorem and showed that the predictive utility of IS can be quantitatively evaluated using likelihood ratios. However, for other drug-ADR-IS combinations it was difficult to obtain the information required for the calculations from Japanese data alone. In this study, using the Adverse Event Reporting System (AERS) database of the U.S. Food and Drug Administration (FDA), we evaluated 132 drug-ADR-IS combinations that were considered to be potentially clinical significant. Regarding bezafibrate-associated rhabdomyolysis and cibenzoline-associated hypoglycemia, these ADR were not detected in cases involving monotherapy. For 58 combinations, no events that were considered to be IS of the target ADR developed. Fever, nausea, and decreased appetite were the IS of many ADR, making them very useful predictors. In contrast, pruritus and rash were not very useful. Fever might be a predictor of thiamazole-induced agranulocytosis or levofloxacin- or terbinafine-induced liver disorder, tremors might be useful for predicting paroxetine-induced serotonin syndrome, and decreased appetite might be a useful indicator of terbinafine-induced liver dysfunction. PMID:24292049

  1. Theory Survey or Survey Theory?

    ERIC Educational Resources Information Center

    Dean, Jodi

    2010-01-01

    Matthew Moore's survey of political theorists in U.S. American colleges and universities is an impressive contribution to political science (Moore 2010). It is the first such survey of political theory as a subfield, the response rate is very high, and the answers to the survey questions provide new information about how political theorists look…

  2. Variational formulation of two scalar-tetradic theories of gravitation

    SciTech Connect

    Saez, D.

    1983-06-15

    In this paper we obtain two scalar-tetradic theories of gravitation (theories A and B) from a variational principle. In these theories the gravitational energy is localized and the principle of equivalence holds. They combine some aspects of Moller theory and the Brans-Dicke theory. The first-order approximations and an introduction to the study of both theories in the static spherically symmetric case are presented.

  3. Demystifying theory and its use in improvement

    PubMed Central

    Davidoff, Frank; Dixon-Woods, Mary; Leviton, Laura; Michie, Susan

    2015-01-01

    The role and value of theory in improvement work in healthcare has been seriously underrecognised. We join others in proposing that more informed use of theory can strengthen improvement programmes and facilitate the evaluation of their effectiveness. Many professionals, including improvement practitioners, are unfortunately mystified—and alienated—by theory, which discourages them from using it in their work. In an effort to demystify theory we make the point in this paper that, far from being discretionary or superfluous, theory (‘reason-giving’), both informal and formal, is intimately woven into virtually all human endeavour. We explore the special characteristics of grand, mid-range and programme theory; consider the consequences of misusing theory or failing to use it; review the process of developing and applying programme theory; examine some emerging criteria of ‘good’ theory; and emphasise the value, as well as the challenge, of combining informal experience-based theory with formal, publicly developed theory. We conclude that although informal theory is always at work in improvement, practitioners are often not aware of it or do not make it explicit. The germane issue for improvement practitioners, therefore, is not whether they use theory but whether they make explicit the particular theory or theories, informal and formal, they actually use. PMID:25616279

  4. Mechanism of the hydride transfer between Anabaena Tyr303Ser FNR(rd)/FNR(ox) and NADP+/H. A combined pre-steady-state kinetic/ensemble-averaged transition-state theory with multidimensional tunneling study.

    PubMed

    Lans, Isaias; Peregrina, José Ramón; Medina, Milagros; Garcia-Viloca, Mireia; González-Lafont, Angels; Lluch, José M

    2010-03-11

    The flavoenzyme ferredoxin-NADP(+) reductase (FNR) catalyzes the production of NADPH during photosynthesis. The hydride-transfer reactions between the Anabaena mutant Tyr303Ser FNR(rd)/FNR(ox) and NADP(+)/H have been studied both experimentally and theoretically. Stopped-flow pre-steady-state kinetic measurements have shown that, in contrast to that observed for WT FNR, the physiological hydride transfer from Tyr303Ser FNR(rd) to NADP(+) does not occur. Conversely, the reverse reaction does take place with a rate constant just slightly slower than for WT FNR. This latter process shows temperature-dependent rates, but essentially temperature independent kinetic isotope effects, suggesting the reaction takes place following the vibration-driven tunneling model. In turn, ensemble-averaged variational transition-state theory with multidimensional tunneling calculations provide reaction rate constant values and kinetic isotope effects that agree with the experimental results, the experimental and the theoretical values for the reverse process being noticeably similar. The reaction mechanism behind these hydride transfers has been analyzed. The formation of a close contact ionic pair FADH(-):NADP(+) surrounded by the polar environment of the enzyme in the reactant complex of the mutant might be the cause of the huge difference between the direct and the reverse reaction.

  5. Local Structure of Proton-Conducting Lanthanum Tungstate La28-xW4+xO54+δ: a Combined Density Functional Theory and Pair Distribution Function Study

    SciTech Connect

    Kalland, Liv-Elisif; Magrasó, Anna; Mancini, Alessandro; Tealdi, Cristina; Malavasi, Lorenzo

    2013-10-02

    Lanthanum tungstate (La28–xW4+xO54+δ) is a good proton conductor and exhibits a complex fluorite-type structure. To gain further understanding of the short-range order in the structure we correlate the optimized configurations obtained by density functional theory (DFT) with the experimental atomic pair distribution function analysis (PDF) of time-of-flight neutron and synchrotron X-ray data, collected at room temperature. The local atomic arrangements cannot be described by means of any average symmetric structure. Tungsten forms WO6 octahedra in alternating directions, La1 is mainly 8-fold coordinated in relatively symmetric cubes, and La2 is coordinated with 6 or 7 oxygens in heavily distorted cubes. Both DFT and PDF confirm that the excess tungsten (x) is incorporated in La2 (1/4, 1/4, 1/4) sites in the La27W5O55.5 composition. This additional tungsten can be considered as a donor self-dopant in the material and has implications to the conducting properties and the defect structure.

  6. Theories of Burning: A Case Study Using a Historical Perspective.

    ERIC Educational Resources Information Center

    Irwin, Allan

    1997-01-01

    Uses the overthrow of the phlogiston theory to provide students with insight into the nature of science and changes in theory. Presents a case study of lessons on theories of burning using a historical theme. Argues that an appreciation of how science makes progress can be combined with an understanding of modern day theory to encourage…

  7. Quantifying bond distortions in transient enzyme species by a combination of density functional theory calculations and time-resolved infrared difference spectroscopy. Implications for the mechanism of dephosphorylation of the sarcoplasmic reticulum Ca(2+)-ATPase (SERCA1a).

    PubMed

    Barth, Andreas

    2015-10-01

    The sarcoplasmic Ca(2+)-ATPase (SERCA1a) forms two phosphoenzyme intermediates during Ca(2+) pumping. The second intermediate E2P hydrolyzes rapidly, which is essential for the rapid removal of Ca(2+) from the cytosol of muscle cells. The present work studies whether a weakening of the scissile PO bond in the E2P ground state facilitates dephosphorylation. To this end, the experimentally known vibrational spectrum of the E2P phosphate group was calculated with density functional theory (DFT) using structural models at two levels of structural complexity: (i) Models of acetyl phosphate in simple environments and (ii) ~150 atom models of the catalytic site. It was found that the enzyme environment distorts the structure of the phosphate group: one of the terminal PO bonds is shorter in the catalytic site indicating weaker interactions than in water. However, the bond that bridges phosphate and Asp351 is unaffected. This indicates that the scissile PO bond is not weakened by the enzyme environment of E2P. A second finding was that the catalytic site of the E2P state in aqueous solution appears to adopt a structure as in the crystals with BeF3(-), where the ATPase is in a non-reactive conformation. The reactant state of the dephosphorylation reaction differs from the E2P ground state: Glu183 faces Asp351 and positions the attacking water molecule. This state has a 0.04Å longer, and thus weaker, bridging PO bond. The reactant state is not detected in our experiments, indicating that its energy is at least 1kcal/mol higher than that of the E2P ground state.

  8. Unifying Theories of Confidentiality

    NASA Astrophysics Data System (ADS)

    Banks, Michael J.; Jacob, Jeremy L.

    This paper presents a framework for reasoning about the security of confidential data within software systems. A novelty is that we use Hoare and He's Unifying Theories of Programming (UTP) to do so and derive advantage from this choice. We identify how information flow between users can be modelled in the UTP and devise conditions for verifying that system designs may not leak secret information to untrusted users. We also investigate how these conditions can be combined with existing notions of refinement to produce refinement relations suitable for deriving secure implementations of systems.

  9. Generalizing Prototype Theory: A Formal Quantum Framework

    PubMed Central

    Aerts, Diederik; Broekaert, Jan; Gabora, Liane; Sozzo, Sandro

    2016-01-01

    Theories of natural language and concepts have been unable to model the flexibility, creativity, context-dependence, and emergence, exhibited by words, concepts and their combinations. The mathematical formalism of quantum theory has instead been successful in capturing these phenomena such as graded membership, situational meaning, composition of categories, and also more complex decision making situations, which cannot be modeled in traditional probabilistic approaches. We show how a formal quantum approach to concepts and their combinations can provide a powerful extension of prototype theory. We explain how prototypes can interfere in conceptual combinations as a consequence of their contextual interactions, and provide an illustration of this using an intuitive wave-like diagram. This quantum-conceptual approach gives new life to original prototype theory, without however making it a privileged concept theory, as we explain at the end of our paper. PMID:27065436

  10. Generalizing Prototype Theory: A Formal Quantum Framework.

    PubMed

    Aerts, Diederik; Broekaert, Jan; Gabora, Liane; Sozzo, Sandro

    2016-01-01

    Theories of natural language and concepts have been unable to model the flexibility, creativity, context-dependence, and emergence, exhibited by words, concepts and their combinations. The mathematical formalism of quantum theory has instead been successful in capturing these phenomena such as graded membership, situational meaning, composition of categories, and also more complex decision making situations, which cannot be modeled in traditional probabilistic approaches. We show how a formal quantum approach to concepts and their combinations can provide a powerful extension of prototype theory. We explain how prototypes can interfere in conceptual combinations as a consequence of their contextual interactions, and provide an illustration of this using an intuitive wave-like diagram. This quantum-conceptual approach gives new life to original prototype theory, without however making it a privileged concept theory, as we explain at the end of our paper.

  11. Generalizing Prototype Theory: A Formal Quantum Framework.

    PubMed

    Aerts, Diederik; Broekaert, Jan; Gabora, Liane; Sozzo, Sandro

    2016-01-01

    Theories of natural language and concepts have been unable to model the flexibility, creativity, context-dependence, and emergence, exhibited by words, concepts and their combinations. The mathematical formalism of quantum theory has instead been successful in capturing these phenomena such as graded membership, situational meaning, composition of categories, and also more complex decision making situations, which cannot be modeled in traditional probabilistic approaches. We show how a formal quantum approach to concepts and their combinations can provide a powerful extension of prototype theory. We explain how prototypes can interfere in conceptual combinations as a consequence of their contextual interactions, and provide an illustration of this using an intuitive wave-like diagram. This quantum-conceptual approach gives new life to original prototype theory, without however making it a privileged concept theory, as we explain at the end of our paper. PMID:27065436

  12. Graph-based linear scaling electronic structure theory.

    PubMed

    Niklasson, Anders M N; Mniszewski, Susan M; Negre, Christian F A; Cawkwell, Marc J; Swart, Pieter J; Mohd-Yusof, Jamal; Germann, Timothy C; Wall, Michael E; Bock, Nicolas; Rubensson, Emanuel H; Djidjev, Hristo

    2016-06-21

    We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including challenging systems such as biomolecules. The methodology combines well-controlled accuracy, low computational cost, and natural low-communication parallelism. This combination addresses substantial shortcomings of linear scaling electronic structure theory, in particular with respect to quantum-based molecular dynamics simulations. PMID:27334148

  13. Improved hardening theory for cyclic plasticity.

    NASA Technical Reports Server (NTRS)

    Vos, R. G.; Armstrong, W. H.

    1973-01-01

    A temperature-dependent version of a combined hardening theory, including isotropic and kinematic hardening, is presented within the framework of recent plasticity formulations. This theory has been found to be especially useful in finite-element analysis of aerospace vehicle engines under conditions of large plastic strain and low-cycle fatigue.

  14. A Partial Theory of Executive Succession.

    ERIC Educational Resources Information Center

    Thiemann, Francis C.

    This study has two purposes: (1) To construct a partial theory of succession, and (2) to utilize a method of theory construction which combines some of the concepts of Hans Zetterberg with the principles of formal symbolic logic. A bibliography on succession in complex organizations with entries on descriptive and empirical studies from various…

  15. Scandura's Structural Learning Theory: A Critique.

    ERIC Educational Resources Information Center

    Ikegulu, Nelson T.

    This paper offers a pragmatic critique of the instructional prescriptions based on Structural Learning Theory (SLT) conceived by Joseph M. Scandura in 1973. SLT is rooted in clarifying the roles of expository and discovery modes of problem solving in instruction. It is a cognitively oriented model combining learning theories, instructional…

  16. Situational theory of leadership.

    PubMed

    Waller, D J; Smith, S R; Warnock, J T

    1989-11-01

    The situational theory of leadership and the LEAD instruments for determining leadership style are explained, and the application of the situational leadership theory to the process of planning for and implementing organizational change is described. Early studies of leadership style identified two basic leadership styles: the task-oriented autocratic style and the relationship-oriented democratic style. Subsequent research found that most leaders exhibited one of four combinations of task and relationship behaviors. The situational leadership theory holds that the difference between the effectiveness and ineffectiveness of the four leadership styles is the appropriateness of the leader's behavior to the particular situation in which it is used. The task maturity of the individual or group being led must also be accounted for; follower readiness is defined in terms of the capacity to set high but attainable goals, willingness or ability to accept responsibility, and possession of the necessary education or experience for a specific task. A person's leadership style, range, and adaptability can be determined from the LEADSelf and LEADOther questionnaires. By applying the principles of the situational leadership theory and adapting their managerial styles to specific tasks and levels of follower maturity, the authors were successful in implementing 24-hour pharmacokinetic dosing services provided by staff pharmacists with little previous experience in clinical services. The situational leadership model enables a leader to identify a task, set goals, determine the task maturity of the individual or group, select an appropriate leadership style, and modify the style as change occurs. Pharmacy managers can use this model when implementing clinical pharmacy services.

  17. {N}=3 four dimensional field theories

    NASA Astrophysics Data System (ADS)

    García-Etxebarria, Iñaki; Regalado, Diego

    2016-03-01

    We introduce a class of four dimensional field theories constructed by quotienting ordinary {N}=4 U(N ) SYM by particular combinations of R-symmetry and SL(2, ℤ) automorphisms. These theories appear naturally on the worldvolume of D3 branes probing terminal singularities in F-theory, where they can be thought of as non-perturbative generalizations of the O3 plane. We focus on cases preserving only 12 supercharges, where the quotient gives rise to theories with coupling fixed at a value of order one. These constructions possess an unconventional large N limit described by a non-trivial F-theory fibration with base AdS 5 × (S 5/ ℤ k ). Upon reduction on a circle the {N}=3 theories flow to well-known {N}=6 ABJM theories.

  18. Eight myths on motivating social services workers: theory-based perspectives.

    PubMed

    Latting, J K

    1991-01-01

    A combination of factors has made formal motivational and reward systems rare in human service organizations generally and virtually non-existent in social service agencies. The author reviews eight of these myths by reference to eight motivational theories which refute them: need theory, expectancy theory, feedback theory, equity theory, reinforcement theory, cognitive evaluation theory, goal setting theory, and social influence theory. Although most of these theories have been developed and applied in the private sector, relevant research has also been conducted in social service agencies. The author concludes with a summary of guidelines suggested by the eight theories for motivating human service workers.

  19. Eight myths on motivating social services workers: theory-based perspectives.

    PubMed

    Latting, J K

    1991-01-01

    A combination of factors has made formal motivational and reward systems rare in human service organizations generally and virtually non-existent in social service agencies. The author reviews eight of these myths by reference to eight motivational theories which refute them: need theory, expectancy theory, feedback theory, equity theory, reinforcement theory, cognitive evaluation theory, goal setting theory, and social influence theory. Although most of these theories have been developed and applied in the private sector, relevant research has also been conducted in social service agencies. The author concludes with a summary of guidelines suggested by the eight theories for motivating human service workers. PMID:10114292

  20. Eigenvalue Detonation of Combined Effects Aluminized Explosives

    NASA Astrophysics Data System (ADS)

    Capellos, Christos; Baker, Ernest; Balas, Wendy; Nicolich, Steven; Stiel, Leonard

    2007-06-01

    This paper reports on the development of theory and performance for recently developed combined effects aluminized explosives. Traditional high energy explosives used for metal pushing incorporate high loading percentages of HMX or RDX, whereas blast explosives incorporate some percentage of aluminum. However, the high blast explosives produce increased blast energies, with reduced metal pushing capability due to late time aluminum reaction. Metal pushing capability refers to the early volume expansion work produced during the first few volume expansions associated with cylinder wall velocities and Gurney energies. Our Recently developed combined effects aluminized explosives (PAX-29C, PAX-30, PAX-42) are capable of achieving excellent metal pushing and high blast energies. Traditional Chapman-Jouguet detonation theory does not explain the observed detonation states achieved by these combined effects explosives. This work demonstrates, with the use of cylinder expansion data and thermochemical code calculations (JAGUAR and CHEETAH), that eigenvalue detonation theory explains the observed behavior.

  1. An integrated theory of ageing in the nematode Caenorhabditis elegans

    PubMed Central

    GEMS, DAVID

    2000-01-01

    Numerous theories of ageing have been proposed, and many have been tested experimentally, particularly using nematode models such as Caenorhabditis elegans. By combining those theories of ageing that remain plausible with recent findings from studies of C. elegans life span mutants, an integrated theory of ageing has been devised. This is formed from 3 interconnected elements: the evolutionary theory of ageing, the oxidative damage theory of ageing, and a nonadaptive programmed ageing theory. This tripartite theory of ageing gives rise to a number of predictions that may be tested experimentally. PMID:11197524

  2. Theory of coherent resonance energy transfer

    SciTech Connect

    Jang, Seogjoo; Cheng, Y.-C.; Reichman, David R.; Eaves, Joel D.

    2008-09-14

    A theory of coherent resonance energy transfer is developed combining the polaron transformation and a time-local quantum master equation formulation, which is valid for arbitrary spectral densities including common modes. The theory contains inhomogeneous terms accounting for nonequilibrium initial preparation effects and elucidates how quantum coherence and nonequilibrium effects manifest themselves in the coherent energy transfer dynamics beyond the weak resonance coupling limit of the Foerster and Dexter (FD) theory. Numerical tests show that quantum coherence can cause significant changes in steady state donor/acceptor populations from those predicted by the FD theory and illustrate delicate cooperation of nonequilibrium and quantum coherence effects on the transient population dynamics.

  3. Quantum theory of gravity

    SciTech Connect

    Christensen, S.M.

    1984-01-01

    The book of essay entitled Quantum Theory of Gravity, edited by Steven M. Christensen is reviewed. The book contains over thirty papers dealing with the subject of the unification of quantum field theory and general relativity theory. Contributions include discussions of non-Abelian gauge theories, supersymmetry, issues in renormalization and quantization and matters related to the interpretation of theories.

  4. Designing Innovative Counseling Courses: Combining Technology, Theory, and Practice

    ERIC Educational Resources Information Center

    Cicco, Gina

    2012-01-01

    This article will discuss the development of an innovative instructional design for teaching graduate courses in counselor education programs. The teaching strategies that will be highlighted evolved during a collaborative team-teaching project conducted by two counselor educators. These two faculty members worked together to redesign a course in…

  5. Technology, Teachers, and Training: Combining Theory with Macedonia's Experience

    ERIC Educational Resources Information Center

    Hosman, Laura; Cvetanoska, Maja

    2013-01-01

    Numerous developing countries are currently planning or executing projects that introduce technology into their educational systems. This article asserts that such projects will have limited long-term success or impact until they are reconceptualized to incorporate three transformative concepts: teachers play the key role in determining the…

  6. Theory of using magnetic deflections to combine charged particle beams

    SciTech Connect

    Steckbeck, Mackenzie K.; Doyle, Barney Lee

    2014-09-01

    Several radiation effects projects in the Ion Beam Lab (IBL) have recently required two disparate charged particle beams to simultaneously strike a single sample through a single port of the target chamber. Because these beams have vastly different mass–energy products (MEP), the low-MEP beam requires a large angle of deflection toward the sample by a bending electromagnet. A second electromagnet located further upstream provides a means to compensate for the small angle deflection experienced by the high-MEP beam during its path through the bending magnet. This paper derives the equations used to select the magnetic fields required by these two magnets to achieve uniting both beams at the target sample. A simple result was obtained when the separation of the two magnets was equivalent to the distance from the bending magnet to the sample, and the equations is given by: Bs= 1/2(rc/rs) Bc, where Bs and Bc are the magnetic fields in the steering and bending magnet and rc/rs is the ratio of the radii of the bending magnet to that of the steering magnet. This result is not dependent upon the parameters of the high MEP beam, i.e. energy, mass, charge state. Therefore, once the field of the bending magnet is set for the low-MEP beam, and the field in the steering magnet is set as indicted in the equation, the trajectory path of any high-MEP beam will be directed into the sample.

  7. Generating Curriculum Theory Through Grounded Theory Research.

    ERIC Educational Resources Information Center

    Gehrke, Nathalie J.; Parker, Walter C.

    The purpose of this paper is threefold: to describe grounded theory research strategies, to present a summary of several studies in education that have followed this approach, and to explore the potential uses of the grounded theory techniques in curriculum theory generation. The paper is arranged into six parts. In the first and second parts of…

  8. String Theory and M-Theory

    NASA Astrophysics Data System (ADS)

    Becker, Katrin; Becker, Melanie; Schwarz, John H.

    String theory is one of the most exciting and challenging areas of modern theoretical physics. This book guides the reader from the basics of string theory to recent developments. It introduces the basics of perturbative string theory, world-sheet supersymmetry, space-time supersymmetry, conformal field theory and the heterotic string, before describing modern developments, including D-branes, string dualities and M-theory. It then covers string geometry and flux compactifications, applications to cosmology and particle physics, black holes in string theory and M-theory, and the microscopic origin of black-hole entropy. It concludes with Matrix theory, the AdS/CFT duality and its generalizations. This book is ideal for graduate students and researchers in modern string theory, and will make an excellent textbook for a one-year course on string theory. It contains over 120 exercises with solutions, and over 200 homework problems with solutions available on a password protected website for lecturers at www.cambridge.org/9780521860697. Comprehensive coverage of topics from basics of string theory to recent developments Ideal textbook for a one-year course in string theory Includes over 100 exercises with solutions Contains over 200 homework problems with solutions available to lecturers on-line

  9. Grounded theory, feminist theory, critical theory: toward theoretical triangulation.

    PubMed

    Kushner, Kaysi Eastlick; Morrow, Raymond

    2003-01-01

    Nursing and social science scholars have examined the compatibility between feminist and grounded theory traditions in scientific knowledge generation, concluding that they are complementary, yet not without certain tensions. This line of inquiry is extended to propose a critical feminist grounded theory methodology. The construction of symbolic interactionist, feminist, and critical feminist variants of grounded theory methodology is examined in terms of the presuppositions of each tradition and their interplay as a process of theoretical triangulation.

  10. Foundations for a theory of gravitation theories

    NASA Technical Reports Server (NTRS)

    Thorne, K. S.; Lee, D. L.; Lightman, A. P.

    1972-01-01

    A foundation is laid for future analyses of gravitation theories. This foundation is applicable to any theory formulated in terms of geometric objects defined on a 4-dimensional spacetime manifold. The foundation consists of (1) a glossary of fundamental concepts; (2) a theorem that delineates the overlap between Lagrangian-based theories and metric theories; (3) a conjecture (due to Schiff) that the Weak Equivalence Principle implies the Einstein Equivalence Principle; and (4) a plausibility argument supporting this conjecture for the special case of relativistic, Lagrangian-based theories.

  11. A Social Extension of a Psychological Interest Theory

    ERIC Educational Resources Information Center

    Bikner-Ahsbahs, Angelika

    2003-01-01

    Based on an individual interest theory as a sensitising theory, empirical data are used to gain social interest concepts, as there are situated collective interest and interest-dense situation. These concepts serve as a basis for a social extension of a psychological interest theory. Its construction combines social interactions, the dynamic of…

  12. Object relations theory and activity theory: a proposed link by way of the procedural sequence model.

    PubMed

    Ryle, A

    1991-12-01

    An account of object relations theory (ORT), represented in terms of the procedural sequence model (PSM), is compared to the ideas of Vygotsky and activity theory (AT). The two models are seen to be compatible and complementary and their combination offers a satisfactory account of human psychology, appropriate for the understanding and integration of psychotherapy. PMID:1786224

  13. Theoretical investigation on single-molecule chiroptical spectroscopy

    SciTech Connect

    Wakabayashi, M.; Yokojima, S.; Fukaminato, T.; Ogata, K.; Nakamura, S.

    2013-12-10

    Some experimental results of chiroptical response of single molecule have already reported. In those experiments, dissymmetry parameter, g was used as an indicator of the relative circular dichroism intensity. The parameter for individual molecules was measured. For the purpose of giving an interpretation or explanation to the experimental result, the dissymmetry parameter is formulated on the basis of Fermi’s golden rule. Subsequently, the value of individual molecules is evaluated as a function of the direction of light propagation to the orientationary fixed molecules. The ground and excited wavefunction of electrons in the molecule and transition moments needed are culculated using the density functional theory.

  14. Some directions in ecological theory.

    PubMed

    Kendall, Bruce E

    2015-12-01

    The role of theory within ecology has changed dramatically in recent decades. Once primarily a source of qualitative conceptual framing, ecological theories and models are now often used to develop quantitative explanations of empirical patterns and to project future dynamics of specific ecological systems. In this essay, I recount my own experience of this transformation, in which accelerating computing power and the widespread incorporation of stochastic processes into ecological theory combined to create some novel integration of mathematical and statistical models. This stronger integration drives theory towards incorporating more biological realism, and I explore ways in which we can grapple with that realism to generate new general theoretical insights. This enhanced realism, in turn, may lead to frameworks for projecting ecological responses to anthropogenic change, which is, arguably, the central challenge for 21st-century ecology. In an era of big data and synthesis, ecologists are increasingly seeking to infer causality from observational data; but conventional biometry provides few tools for this project. This is a realm where theorists can and should play an important role, and I close by pointing towards some analytical and philosophical approaches developed in our sister discipline of economics that address this very problem. While I make no grand prognostications about the likely discoveries of ecological theory over the coming century, you will find in this essay a scattering of more or less far-fetched ideas that I, at least, think are interesting and (possibly) fruitful directions for our field.

  15. Some directions in ecological theory.

    PubMed

    Kendall, Bruce E

    2015-12-01

    The role of theory within ecology has changed dramatically in recent decades. Once primarily a source of qualitative conceptual framing, ecological theories and models are now often used to develop quantitative explanations of empirical patterns and to project future dynamics of specific ecological systems. In this essay, I recount my own experience of this transformation, in which accelerating computing power and the widespread incorporation of stochastic processes into ecological theory combined to create some novel integration of mathematical and statistical models. This stronger integration drives theory towards incorporating more biological realism, and I explore ways in which we can grapple with that realism to generate new general theoretical insights. This enhanced realism, in turn, may lead to frameworks for projecting ecological responses to anthropogenic change, which is, arguably, the central challenge for 21st-century ecology. In an era of big data and synthesis, ecologists are increasingly seeking to infer causality from observational data; but conventional biometry provides few tools for this project. This is a realm where theorists can and should play an important role, and I close by pointing towards some analytical and philosophical approaches developed in our sister discipline of economics that address this very problem. While I make no grand prognostications about the likely discoveries of ecological theory over the coming century, you will find in this essay a scattering of more or less far-fetched ideas that I, at least, think are interesting and (possibly) fruitful directions for our field. PMID:26909419

  16. Theories and Modes

    ERIC Educational Resources Information Center

    Apsche, Jack A.

    2005-01-01

    In his work on the Theory of Modes, Beck (1996) suggested that there were flaws with his cognitive theory. He suggested that though there are shortcomings to his cognitive theory, there were not similar shortcomings to the practice of Cognitive Therapy. The author suggests that if there are shortcomings to cognitive theory the same shortcomings…

  17. Contributions of treatment theory and enablement theory to rehabilitation research and practice.

    PubMed

    Whyte, John

    2014-01-01

    Scientific theory is crucial to the advancement of clinical research. The breadth of rehabilitation treatment requires that many different theoretical perspectives be incorporated into the design and testing of treatment interventions. In this article, the 2 broad classes of theory relevant to rehabilitation research and practice are defined, and their distinct but complementary contributions to research and clinical practice are explored. These theory classes are referred to as treatment theories (theories about how to effect change in clinical targets) and enablement theories (theories about how changes in a proximal clinical target will influence distal clinical aims). Treatment theories provide the tools for inducing clinical change but do not specify how far reaching the ultimate impact of the change will be. Enablement theories model the impact of changes on other areas of function but provide no insight as to how treatment can create functional change. Treatment theories are more critical in the early stages of treatment development, whereas enablement theories become increasingly relevant in specifying the clinical significance and practical effectiveness of more mature treatments. Understanding the differences in the questions these theory classes address and how to combine their insights is crucial for effective research development and clinical practice.

  18. Quantum Theory is an Information Theory

    NASA Astrophysics Data System (ADS)

    D'Ariano, Giacomo M.; Perinotti, Paolo

    2016-03-01

    In this paper we review the general framework of operational probabilistic theories (OPT), along with the six axioms from which quantum theory can be derived. We argue that the OPT framework along with a relaxed version of five of the axioms, define a general information theory. We close the paper with considerations about the role of the observer in an OPT, and the interpretation of the von Neumann postulate and the Schrödinger-cat paradox.

  19. Teaching Theory X and Theory Y in Organizational Communication

    ERIC Educational Resources Information Center

    Noland, Carey

    2014-01-01

    The purpose of the activity described here is to integrate McGregor's Theory X and Theory Y into a group application: design a syllabus that embodies either Theory X or Theory Y tenets. Students should be able to differentiate between Theory X and Theory Y, create a syllabus based on Theory X or Theory Y tenets, evaluate the different syllabi…

  20. Theory of edge detection.

    PubMed

    Marr, D; Hildreth, E

    1980-02-29

    A theory of edge detection is presented. The analysis proceeds in two parts. (1) Intensity changes, which occur in a natural image over a wide range of scales, are detected separately at different scales. An appropriate filter for this purpose at a given scale is found to be the second derivative of a Gaussian, and it is shown that, provided some simple conditions are satisfied, these primary filters need not be orientation-dependent. Thus, intensity changes at a given scale are best detected by finding the zero values of delta 2G(x,y)*I(x,y) for image I, where G(x,y) is a two-dimensional Gaussian distribution and delta 2 is the Laplacian. The intensity changes thus discovered in each of the channels are then represented by oriented primitives called zero-crossing segments, and evidence is given that this representation is complete. (2) Intensity changes in images arise from surface discontinuities or from reflectance or illumination boundaries, and these all have the property that they are spatially. Because of this, the zero-crossing segments from the different channels are not independent, and rules are deduced for combining them into a description of the image. This description is called the raw primal sketch. The theory explains several basic psychophysical findings, and the operation of forming oriented zero-crossing segments from the output of centre-surround delta 2G filters acting on the image forms the basis for a physiological model of simple cells (see Marr & Ullman 1979).

  1. Generalizability Theory and Classical Test Theory

    ERIC Educational Resources Information Center

    Brennan, Robert L.

    2011-01-01

    Broadly conceived, reliability involves quantifying the consistencies and inconsistencies in observed scores. Generalizability theory, or G theory, is particularly well suited to addressing such matters in that it enables an investigator to quantify and distinguish the sources of inconsistencies in observed scores that arise, or could arise, over…

  2. PT-symmetric quantum theory

    NASA Astrophysics Data System (ADS)

    Bender, Carl M.

    2015-07-01

    The average quantum physicist on the street would say that a quantum-mechanical Hamiltonian must be Dirac Hermitian (invariant under combined matrix transposition and complex conjugation) in order to guarantee that the energy eigenvalues are real and that time evolution is unitary. However, the Hamiltonian H = p2 + ix3, which is obviously not Dirac Hermitian, has a positive real discrete spectrum and generates unitary time evolution, and thus it defines a fully consistent and physical quantum theory. Evidently, the axiom of Dirac Hermiticity is too restrictive. While H = p2 + ix3 is not Dirac Hermitian, it is PT symmetric; that is, invariant under combined parity P (space reflection) and time reversal T. The quantum mechanics defined by a PT-symmetric Hamiltonian is a complex generalization of ordinary quantum mechanics. When quantum mechanics is extended into the complex domain, new kinds of theories having strange and remarkable properties emerge. In the past few years, some of these properties have been verified in laboratory experiments. A particularly interesting PT-symmetric Hamiltonian is H = p2 - x4, which contains an upside-down potential. This potential is discussed in detail, and it is explained in intuitive as well as in rigorous terms why the energy levels of this potential are real, positive, and discrete. Applications of PT-symmetry in quantum field theory are also discussed.

  3. On multiscale moving contact line theory

    PubMed Central

    Li, Shaofan; Fan, Houfu

    2015-01-01

    In this paper, a multiscale moving contact line (MMCL) theory is presented and employed to simulate liquid droplet spreading and capillary motion. The proposed MMCL theory combines a coarse-grained adhesive contact model with a fluid interface membrane theory, so that it can couple molecular scale adhesive interaction and surface tension with hydrodynamics of microscale flow. By doing so, the intermolecular force, the van der Waals or double layer force, separates and levitates the liquid droplet from the supporting solid substrate, which avoids the shear stress singularity caused by the no-slip condition in conventional hydrodynamics theory of moving contact line. Thus, the MMCL allows the difference of the surface energies and surface stresses to drive droplet spreading naturally. To validate the proposed MMCL theory, we have employed it to simulate droplet spreading over various elastic substrates. The numerical simulation results obtained by using MMCL are in good agreement with the molecular dynamics results reported in the literature. PMID:26345090

  4. String Theory, Unification and Quantum Gravity

    NASA Astrophysics Data System (ADS)

    Stelle, K. S.

    An overview is given of the way in which the unification program of particle physics has evolved into the proposal of superstring theory as a prime candidate for unifying quantum gravity with the other forces and particles of nature. A key concern with quantum gravity has been the problem of ultraviolet divergences, which is naturally solved in string theory by replacing particles with spatially extended states as the fundamental excitations. String theory turns out, however, to contain many more extended-object states than just strings. Combining all this into an integrated picture, called M-theory, requires recognition of the rôle played by a web of nonperturbative duality symmetries suggested by the nonlinear structures of the field-theoretic supergravity limits of string theory.

  5. Equivalency Theory and Distance Education.

    ERIC Educational Resources Information Center

    Simonson, Michael

    1999-01-01

    Discusses distance education and the need for an accepted theory. Highlights include theories of independent study; theory of industrialization of teaching; theory of interaction and communication; and equivalency theory that is based on local control, personalized instruction, and telecommunications. (LRW)

  6. Recent advances in analytical satellite theory

    NASA Technical Reports Server (NTRS)

    Gaposchkin, E. M.

    1978-01-01

    Recent work on analytical satellite perturbation theory has involved the completion of a revision to 4th order for zonal harmonics, the addition of a treatment for ocean tides, an extension of the treatment for the noninertial reference system, and the completion of a theory for direct solar-radiation pressure and earth-albedo pressure. Combined with a theory for tesseral-harmonics, lunisolar, and body-tide perturbations, these formulations provide a comprehensive orbit-computation program. Detailed comparisons with numerical integration and observations are presented to assess the accuracy of each theoretical development.

  7. Disengagement theory revisited.

    PubMed

    Markson, E W

    1975-01-01

    Cumming and Henry erected the basic frame for a socio-cultural theory of normal aging in their 1961 book, Growing Old. The basic postulates of this theory are reviewed, and the overall structure of the theory briefly examined. Critical data necessary either to accept or reject disengagement theory are not yet available, although useful information has been gathered since the theory first appeared. Part of the difficulty in amassing "proof" or "disproof" is inherent in the intricate and complex nature of the aging process itself. This orienting paper introduced a set of contributtions by other commentators on disengagement theory.

  8. Combined environmental stresses

    NASA Technical Reports Server (NTRS)

    Murray, R. H.; Mccally, M.

    1973-01-01

    Tolerance levels, physiological effects, and performance degradation during simultaneous or sequential exposures to two environmental stresses, and also three or more simultaneous stresses are described. Environmental stress combinations are characterized by four descriptors: order of occurrence, duration of exposure, severity of exposure, and type of interaction. Combined stress data and facilities for combined stress study are briefly mentioned.

  9. Combining Approaches for the Analysis of Collaborative Mathematics Learning

    ERIC Educational Resources Information Center

    Tatsis, Konstantinos; Dekker, Rijkje

    2010-01-01

    An episode of two students working collaboratively on a mathematical problem is analysed combining two approaches, namely the process model for mathematical level raising and role theory. The process model stresses the importance of key and regulating activities, while role theory deals with the inter- and intrapersonal concerns of the…

  10. Structural Characterization of CO-Inhibited Mo-Nitrogenase by Combined Application of Nuclear Resonance Vibrational Spectroscopy, Extended X-ray Absorption Fine Structure, and Density Functional Theory: New Insights into the Effects of CO Binding and the Role of the Interstitial Atom

    PubMed Central

    2015-01-01

    The properties of CO-inhibited Azotobacter vinelandii (Av) Mo-nitrogenase (N2ase) have been examined by the combined application of nuclear resonance vibrational spectroscopy (NRVS), extended X-ray absorption fine structure (EXAFS), and density functional theory (DFT). Dramatic changes in the NRVS are seen under high-CO conditions, especially in a 188 cm–1 mode associated with symmetric breathing of the central cage of the FeMo-cofactor. Similar changes are reproduced with the α-H195Q N2ase variant. In the frequency region above 450 cm–1, additional features are seen that are assigned to Fe-CO bending and stretching modes (confirmed by 13CO isotope shifts). The EXAFS for wild-type N2ase shows evidence for a significant cluster distortion under high-CO conditions, most dramatically in the splitting of the interaction between Mo and the shell of Fe atoms originally at 5.08 Å in the resting enzyme. A DFT model with both a terminal −CO and a partially reduced −CHO ligand bound to adjacent Fe sites is consistent with both earlier FT-IR experiments, and the present EXAFS and NRVS observations for the wild-type enzyme. Another DFT model with two terminal CO ligands on the adjacent Fe atoms yields Fe-CO bands consistent with the α-H195Q variant NRVS. The calculations also shed light on the vibrational “shake” modes of the interstitial atom inside the central cage, and their interaction with the Fe-CO modes. Implications for the CO and N2 reactivity of N2ase are discussed. PMID:25275608

  11. Structural characterization of CO-inhibited Mo-nitrogenase by combined application of nuclear resonance vibrational spectroscopy, extended X-ray absorption fine structure, and density functional theory: new insights into the effects of CO binding and the role of the interstitial atom.

    PubMed

    Scott, Aubrey D; Pelmenschikov, Vladimir; Guo, Yisong; Yan, Lifen; Wang, Hongxin; George, Simon J; Dapper, Christie H; Newton, William E; Yoda, Yoshitaka; Tanaka, Yoshihito; Cramer, Stephen P

    2014-11-12

    The properties of CO-inhibited Azotobacter vinelandii (Av) Mo-nitrogenase (N2ase) have been examined by the combined application of nuclear resonance vibrational spectroscopy (NRVS), extended X-ray absorption fine structure (EXAFS), and density functional theory (DFT). Dramatic changes in the NRVS are seen under high-CO conditions, especially in a 188 cm(-1) mode associated with symmetric breathing of the central cage of the FeMo-cofactor. Similar changes are reproduced with the α-H195Q N2ase variant. In the frequency region above 450 cm(-1), additional features are seen that are assigned to Fe-CO bending and stretching modes (confirmed by (13)CO isotope shifts). The EXAFS for wild-type N2ase shows evidence for a significant cluster distortion under high-CO conditions, most dramatically in the splitting of the interaction between Mo and the shell of Fe atoms originally at 5.08 Å in the resting enzyme. A DFT model with both a terminal -CO and a partially reduced -CHO ligand bound to adjacent Fe sites is consistent with both earlier FT-IR experiments, and the present EXAFS and NRVS observations for the wild-type enzyme. Another DFT model with two terminal CO ligands on the adjacent Fe atoms yields Fe-CO bands consistent with the α-H195Q variant NRVS. The calculations also shed light on the vibrational "shake" modes of the interstitial atom inside the central cage, and their interaction with the Fe-CO modes. Implications for the CO and N2 reactivity of N2ase are discussed.

  12. Elementary particle theory

    SciTech Connect

    Marciano, W.J.

    1984-12-01

    The present state of the art in elementary particle theory is reviewed. Topics include quantum electrodynamics, weak interactions, electroweak unification, quantum chromodynamics, and grand unified theories. 113 references. (WHK)

  13. Dissipative Field Theory

    SciTech Connect

    Kheirandish, F.; Amooshahi, M.

    2008-11-18

    Quantum field theory of a damped vibrating string as the simplest dissipative scalar field theory is investigated by introducing a minimal coupling method. The rate of energy flowing between the system and its environment is obtained.

  14. Covariant Noncommutative Field Theory

    SciTech Connect

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

    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.

  15. [Chronotherapy and relativity theory].

    PubMed

    Polishchuk, N A

    2008-01-01

    The course of time itself in alive organisms is treated from positions of the special theory of the relativity created by A. Einstein in 1905 and added by the Nobel winners H.A.Lorentsem, M. Plankom, M. fon Laue. These achievements of fundamental physics have been put in a basis of special medical technology "Resonant chronophytotherapy" (SMT RCPT) which is applied in practice of treatment of chronic diseases for 27 years. Grass tinctures in various dosages are used in SMT RCPT, which patients take once a day during precisely designated time. Parameters "dosage-time" daily vary. SMT RCPT have been conducted in treatment of epilepsy bronchial asthma, rheumatism, sclerodermia, hypertension, chronic glomerulonephritis, vegeto-vascular dystonia, female sterility, circular alopecia, vitiligo, eczema, psoriasis, onychomycosis. SMT RCPT does have adverse events, has no contra-indications to its use, directed, first of all, on elimination of nonspecific signs of a disease, reduces dependence and complications of the use of chemical synthetic preparations. SMT RCPT can be combined with any kind of specific treatment. Internet-variant of SMT RCPT has been developed. Chronomedicine is priority tendency in industrialized countries of the world--the USA, the Great Britain, Germany, France, Russia, China, Japan and appears on lead positions among alternative methods of treatment, both traditional, and non-traditional. PMID:19145832

  16. [Chronotherapy and relativity theory].

    PubMed

    Polishchuk, N A

    2008-01-01

    The course of time itself in alive organisms is treated from positions of the special theory of the relativity created by A. Einstein in 1905 and added by the Nobel winners H.A.Lorentsem, M. Plankom, M. fon Laue. These achievements of fundamental physics have been put in a basis of special medical technology "Resonant chronophytotherapy" (SMT RCPT) which is applied in practice of treatment of chronic diseases for 27 years. Grass tinctures in various dosages are used in SMT RCPT, which patients take once a day during precisely designated time. Parameters "dosage-time" daily vary. SMT RCPT have been conducted in treatment of epilepsy bronchial asthma, rheumatism, sclerodermia, hypertension, chronic glomerulonephritis, vegeto-vascular dystonia, female sterility, circular alopecia, vitiligo, eczema, psoriasis, onychomycosis. SMT RCPT does have adverse events, has no contra-indications to its use, directed, first of all, on elimination of nonspecific signs of a disease, reduces dependence and complications of the use of chemical synthetic preparations. SMT RCPT can be combined with any kind of specific treatment. Internet-variant of SMT RCPT has been developed. Chronomedicine is priority tendency in industrialized countries of the world--the USA, the Great Britain, Germany, France, Russia, China, Japan and appears on lead positions among alternative methods of treatment, both traditional, and non-traditional.

  17. Theories of Career Development. A Comparison of the Theories.

    ERIC Educational Resources Information Center

    Osipow, Samuel H.

    These seven theories of career development are examined in previous chapters: (1) Roe's personality theory, (2) Holland's career typology theory, (3) the Ginzberg, Ginsburg, Axelrod, and Herma Theory, (4) psychoanalytic conceptions, (5) Super's developmental self-concept theory, (6) other personality theories, and (7) social systems theories.…

  18. Measurement Decision Theory.

    ERIC Educational Resources Information Center

    Rudner, Lawrence M.

    This paper describes and evaluates the use of decision theory as a tool for classifying examinees based on their item response patterns. Decision theory, developed by A. Wald (1947) and now widely used in engineering, agriculture, and computing, provides a simple model for the analysis of categorical data. Measurement decision theory requires only…

  19. Activity Theory and Ontology

    ERIC Educational Resources Information Center

    Peim, Nick

    2009-01-01

    This paper seeks to re-examine Yrio Engestrom's activity theory as a technology of knowledge designed to enable positive transformations of specific practices. The paper focuses on a key paper where Engestrom defines the nature and present state of activity theory. Beginning with a brief account of the relations between activity theory and…

  20. Reflections on Activity Theory

    ERIC Educational Resources Information Center

    Bakhurst, David

    2009-01-01

    It is sometimes suggested that activity theory represents the most important legacy of Soviet philosophy and psychology. But what exactly "is" activity theory? The canonical account in the West is given by Engestrom, who identifies three stages in the theory's development: from Vygotsky's insights, through Leontiev's articulation of the…

  1. Constructor theory of probability

    PubMed Central

    2016-01-01

    Unitary quantum theory, having no Born Rule, is non-probabilistic. Hence the notorious problem of reconciling it with the unpredictability and appearance of stochasticity in quantum measurements. Generalizing and improving upon the so-called ‘decision-theoretic approach’, I shall recast that problem in the recently proposed constructor theory of information—where quantum theory is represented as one of a class of superinformation theories, which are local, non-probabilistic theories conforming to certain constructor-theoretic conditions. I prove that the unpredictability of measurement outcomes (to which constructor theory gives an exact meaning) necessarily arises in superinformation theories. Then I explain how the appearance of stochasticity in (finitely many) repeated measurements can arise under superinformation theories. And I establish sufficient conditions for a superinformation theory to inform decisions (made under it) as if it were probabilistic, via a Deutsch–Wallace-type argument—thus defining a class of decision-supporting superinformation theories. This broadens the domain of applicability of that argument to cover constructor-theory compliant theories. In addition, in this version some of the argument's assumptions, previously construed as merely decision-theoretic, follow from physical properties expressed by constructor-theoretic principles.

  2. Constructor theory of probability

    PubMed Central

    2016-01-01

    Unitary quantum theory, having no Born Rule, is non-probabilistic. Hence the notorious problem of reconciling it with the unpredictability and appearance of stochasticity in quantum measurements. Generalizing and improving upon the so-called ‘decision-theoretic approach’, I shall recast that problem in the recently proposed constructor theory of information—where quantum theory is represented as one of a class of superinformation theories, which are local, non-probabilistic theories conforming to certain constructor-theoretic conditions. I prove that the unpredictability of measurement outcomes (to which constructor theory gives an exact meaning) necessarily arises in superinformation theories. Then I explain how the appearance of stochasticity in (finitely many) repeated measurements can arise under superinformation theories. And I establish sufficient conditions for a superinformation theory to inform decisions (made under it) as if it were probabilistic, via a Deutsch–Wallace-type argument—thus defining a class of decision-supporting superinformation theories. This broadens the domain of applicability of that argument to cover constructor-theory compliant theories. In addition, in this version some of the argument's assumptions, previously construed as merely decision-theoretic, follow from physical properties expressed by constructor-theoretic principles. PMID:27616914

  3. Frankl's Theory and Therapy.

    ERIC Educational Resources Information Center

    Missinne, Leo E.; Wilcox, Victoria

    This paper discusses the life, theories, and therapeutic techniques of psychotherapist, Viktor E. Frankl. A brief biography of Frankl is included discussing the relationship of his early experiences as a physician to his theory of personality. Frankl's theory focusing on man's need for meaning and emphasizing the spiritual dimension in each human…

  4. Whither Social Theory?

    ERIC Educational Resources Information Center

    Pais, Alexandre; Valero, Paola

    2014-01-01

    What is the place of social theory in mathematics education research, and what is it for? This special issue of "Educational Studies in Mathematics" offers insights on what could be the role of some sociological theories in a field that has historically privileged learning theories coming from psychology and mathematics as the main…

  5. Quantum Electrodynamics: Theory

    ScienceCinema

    Lincoln, Don

    2016-07-12

    The Standard Model of particle physics is composed of several theories that are added together. The most precise component theory is the theory of quantum electrodynamics or QED. In this video, Fermilab’s Dr. Don Lincoln explains how theoretical QED calculations can be done. This video links to other videos, giving the viewer a deep understanding of the process.

  6. Constructor theory of probability

    NASA Astrophysics Data System (ADS)

    Marletto, Chiara

    2016-08-01

    Unitary quantum theory, having no Born Rule, is non-probabilistic. Hence the notorious problem of reconciling it with the unpredictability and appearance of stochasticity in quantum measurements. Generalizing and improving upon the so-called `decision-theoretic approach', I shall recast that problem in the recently proposed constructor theory of information-where quantum theory is represented as one of a class of superinformation theories, which are local, non-probabilistic theories conforming to certain constructor-theoretic conditions. I prove that the unpredictability of measurement outcomes (to which constructor theory gives an exact meaning) necessarily arises in superinformation theories. Then I explain how the appearance of stochasticity in (finitely many) repeated measurements can arise under superinformation theories. And I establish sufficient conditions for a superinformation theory to inform decisions (made under it) as if it were probabilistic, via a Deutsch-Wallace-type argument-thus defining a class of decision-supporting superinformation theories. This broadens the domain of applicability of that argument to cover constructor-theory compliant theories. In addition, in this version some of the argument's assumptions, previously construed as merely decision-theoretic, follow from physical properties expressed by constructor-theoretic principles.

  7. La theorie autrement (Theory in Another Light).

    ERIC Educational Resources Information Center

    Bertocchini, Paola; Costanzo, Edwige

    1985-01-01

    Outlines a technique using articles from "Le Francais dans le Monde" to teach reading comprehension and theory simultaneously to teachers of French as a second language. Describes a program in Italy using this approach. (MSE)

  8. How rats combine temporal cues.

    PubMed

    Guilhardi, Paulo; Keen, Richard; MacInnis, Mika L M; Church, Russell M

    2005-05-31

    The procedures for classical and operant conditioning, and for many timing procedures, involve the delivery of reinforcers that may be related to the time of previous reinforcers and responses, and to the time of onsets and terminations of stimuli. The behavior resulting from such procedures can be described as bouts of responding that occur in some pattern at some rate. A packet theory of timing and conditioning is described that accounts for such behavior under a wide range of procedures. Applications include the food searching by rats in Skinner boxes under conditions of fixed and random reinforcement, brief and sustained stimuli, and several response-food contingencies. The approach is used to describe how multiple cues from reinforcers and stimuli combine to determine the rate and pattern of response bouts.

  9. Family systems theory, attachment theory, and culture.

    PubMed

    Rothbaum, Fred; Rosen, Karen; Ujiie, Tatsuo; Uchida, Nobuko

    2002-01-01

    Family systems theory and attachment theory have important similarities and complementarities. Here we consider two areas in which the theories converge: (a) in family system theorists' description of an overly close, or "enmeshed," mother-child dyad, which attachment theorists conceptualize as the interaction of children's ambivalent attachment and mothers' preoccupied attachment; (b) in family system theorists' description of the "pursuer-distance cycle" of marital conflict, which attachment theorists conceptualize as the interaction of preoccupied and dismissive partners. We briefly review family systems theory evidence, and more extensively review attachment theory evidence, pertaining to these points of convergence. We also review cross-cultural research, which leads us to conclude that the dynamics described in both theories reflect, in part, Western ways of thinking and Western patterns of relatedness. Evidence from Japan suggests that extremely close ties between mother and child are perceived as adaptive, and are more common, and that children experience less adverse effects from such relationships than do children in the West. Moreover, in Japan there is less emphasis on the importance of the exclusive spousal relationship, and less need for the mother and father to find time alone to rekindle romantic, intimate feelings and to resolve conflicts by openly communicating their differences. Thus, the "maladaptive" pattern frequently cited by Western theorists of an extremely close mother-child relationship, an unromantic, conflictual marriage characterized by little verbal communication and a peripheral, distant father, may function very differently in other cultures. While we believe that both theories will be greatly enriched by their integration, we caution against the application of either theory outside the cultures in which they were developed.

  10. Tidal Forces: A Different Theory

    NASA Astrophysics Data System (ADS)

    Masters, Roy

    2010-10-01

    We revisit the theories describing the moon raising the tides by virtue of pull gravity combined with the moon's centripetal angular momentum. We show that if gravity is considered as the attractive interaction between individual bodies, then the moon would have fallen to earth eons ago. Isaac Newton's laws of motion cannot work with pull gravity. However, they do with gravity as a property of the universe as Einstein said with a huge energy bonus. In other words, the moon-Earth system becomes the first observable vacuum gravity energy machine, meaning that it not only produces energy, but provides also escape momentum for the moon's centripetal motion at 4cm per year.

  11. Atomistic k ṡ p theory

    NASA Astrophysics Data System (ADS)

    Pryor, Craig E.; Pistol, M.-E.

    2015-12-01

    Pseudopotentials, tight-binding models, and k ṡ p theory have stood for many years as the standard techniques for computing electronic states in crystalline solids. Here, we present the first new method in decades, which we call atomistic k ṡ p theory. In its usual formulation, k ṡ p theory has the advantage of depending on parameters that are directly related to experimentally measured quantities, however, it is insensitive to the locations of individual atoms. We construct an atomistic k ṡ p theory by defining envelope functions on a grid matching the crystal lattice. The model parameters are matrix elements which are obtained from experimental results or ab initio wave functions in a simple way. This is in contrast to the other atomistic approaches in which parameters are fit to reproduce a desired dispersion and are not expressible in terms of fundamental quantities. This fitting is often very difficult. We illustrate our method by constructing a four-band atomistic model for a diamond/zincblende crystal and show that it is equivalent to the sp3 tight-binding model. We can thus directly derive the parameters in the sp3 tight-binding model from experimental data. We then take the atomistic limit of the widely used eight-band Kane model and compute the band structures for all III-V semiconductors not containing nitrogen or boron using parameters fit to experimental data. Our new approach extends k ṡ p theory to problems in which atomistic precision is required, such as impurities, alloys, polytypes, and interfaces. It also provides a new approach to multiscale modeling by allowing continuum and atomistic k ṡ p models to be combined in the same system.

  12. Theory Interpretations in PVS

    NASA Technical Reports Server (NTRS)

    Owre, Sam; Shankar, Natarajan; Butler, Ricky W. (Technical Monitor)

    2001-01-01

    The purpose of this task was to provide a mechanism for theory interpretations in a prototype verification system (PVS) so that it is possible to demonstrate the consistency of a theory by exhibiting an interpretation that validates the axioms. The mechanization makes it possible to show that one collection of theories is correctly interpreted by another collection of theories under a user-specified interpretation for the uninterpreted types and constants. A theory instance is generated and imported, while the axiom instances are generated as proof obligations to ensure that the interpretation is valid. Interpretations can be used to show that an implementation is a correct refinement of a specification, that an axiomatically defined specification is consistent, or that a axiomatically defined specification captures its intended models. In addition, the theory parameter mechanism has been extended with a notion of theory as parameter so that a theory instance can be given as an actual parameter to an imported theory. Theory interpretations can thus be used to refine an abstract specification or to demonstrate the consistency of an axiomatic theory. In this report we describe the mechanism in detail. This extension is a part of PVS version 3.0, which will be publicly released in mid-2001.

  13. [Introduction to grounded theory].

    PubMed

    Wang, Shou-Yu; Windsor, Carol; Yates, Patsy

    2012-02-01

    Grounded theory, first developed by Glaser and Strauss in the 1960s, was introduced into nursing education as a distinct research methodology in the 1970s. The theory is grounded in a critique of the dominant contemporary approach to social inquiry, which imposed "enduring" theoretical propositions onto study data. Rather than starting from a set theoretical framework, grounded theory relies on researchers distinguishing meaningful constructs from generated data and then identifying an appropriate theory. Grounded theory is thus particularly useful in investigating complex issues and behaviours not previously addressed and concepts and relationships in particular populations or places that are still undeveloped or weakly connected. Grounded theory data analysis processes include open, axial and selective coding levels. The purpose of this article was to explore the grounded theory research process and provide an initial understanding of this methodology.

  14. Towards a Theory of Organisational Culture.

    ERIC Educational Resources Information Center

    Owens, Robert G.; Steinhoff, Carl R.

    1989-01-01

    The development of the paper-and-pencil instrument called the Organizational Culture Assessment Inventory (OCAI) is based on the theory of organizational culture. Recent literature and organizational analysis are combined with Schein's model of organizational culture to provide the background for metaphorical analysis of organizational culture…

  15. A Grand Unified Theory of Interdisciplinarity

    ERIC Educational Resources Information Center

    Davis, Lennard J.

    2007-01-01

    Aside from the appeal to administrators as a tool to reduce costs by combining less robust departments with heftier relations, interdisciplinarity is a powerful idea because it implies that different branches of knowledge can benefit from talking to one another: a grand, unified theory of knowledge in which each discipline contributes building…

  16. Numerical techniques for lattice gauge theories

    SciTech Connect

    Creutz, M.

    1981-02-06

    The motivation for formulating gauge theories on a lattice is reviewed. Monte Carlo simulation techniques are then discussed for these systems. Finally, the Monte Carlo methods are combined with renormalization group analysis to give strong numerical evidence for confinement of quarks by non-Abelian gauge fields.

  17. The Plaid Theory of Color Mixing.

    ERIC Educational Resources Information Center

    Hanlon, Heather

    1990-01-01

    Develops a multimedia approach for teaching color theory suitable for grade four through adult. Students select the hue, value, and degree of translucence they wish to work with and through a combination of crayon work and tissue collage, create a multicolored plaid. Outlines materials, art concepts, and process involved. (KM)

  18. Automated Item Selection Using Item Response Theory.

    ERIC Educational Resources Information Center

    Stocking, Martha L.; And Others

    This paper presents a new heuristic approach to interactive test assembly that is called the successive item replacement algorithm. This approach builds on the work of W. J. van der Linden (1987) and W. J. van der Linden and E. Boekkooi-Timminga (1989) in which methods of mathematical optimization are combined with item response theory to…

  19. A Grounded Theory of Adult Student Persistence

    ERIC Educational Resources Information Center

    Capps, Rosemary

    2010-01-01

    This grounded theory study investigates adult student persistence at a community college. Student persistence in college is a prerequisite for degree achievement, which correlates with higher earnings and overall better quality of life. Persistence rates remain low for adult students, who combine their college endeavors with responsibilities to…

  20. Avionics. Progress Record and Theory Outline.

    ERIC Educational Resources Information Center

    Connecticut State Dept. of Education, Hartford. Div. of Vocational-Technical Schools.

    This combination progress record and course outline is designed for use by individuals teaching a course in avionics that is intended to prepare students for employment in the field of aerospace electronics. Included among the topics addressed in the course are the following: shop practices, aircraft and the theory of flight, electron physics,…

  1. Ideas on the unification of radiobilogical theories

    SciTech Connect

    Curtis, S.B.

    1982-10-01

    A unified formulation of cell inactivation has been developed that incorporates major ideas of several theories (hypotheses) of how individual mammalian cells are inactivated by ionizing radiation. Elements from the repair-misrepair, lethal-potentially lethal, sublesion interaction, and track structure models are combined to produce a single set of mutually compatible hypotheses.

  2. Leadership: Theory and Practice. Sixth Edition

    ERIC Educational Resources Information Center

    Northouse, Peter G.

    2012-01-01

    Adopted at more than 1,000 colleges and universities worldwide, the market-leading text owes its success to the unique way in which it combines an academically robust account of the major theories and models of leadership with an accessible style and practical exercises that help students apply what they learn. Each chapter of Peter…

  3. Literary Theory in the English Classroom.

    ERIC Educational Resources Information Center

    Fitch, Raymond E., Ed.

    1981-01-01

    Focusing on the notion that the author supplies the words in a text while the reader supplies the meaning, this issue contains essays that combine literary theories with classroom practices. Following an introduction by R. E. Fitch, articles include "Teaching a Western: Jack Schaefer's 'Shane'" (J. R. Ruff); "Pragmatic Criticism in Teaching 'The…

  4. Eigenvalue Detonation of Combined Effects Aluminized Explosives

    NASA Astrophysics Data System (ADS)

    Capellos, C.; Baker, E. L.; Nicolich, S.; Balas, W.; Pincay, J.; Stiel, L. I.

    2007-12-01

    Theory and performance for recently developed combined—effects aluminized explosives are presented. Our recently developed combined-effects aluminized explosives (PAX-29C, PAX-30, PAX-42) are capable of achieving excellent metal pushing, as well as high blast energies. Metal pushing capability refers to the early volume expansion work produced during the first few volume expansions associated with cylinder and wall velocities and Gurney energies. Eigenvalue detonation explains the observed detonation states achieved by these combined effects explosives. Cylinder expansion data and thermochemical calculations (JAGUAR and CHEETAH) verify the eigenvalue detonation behavior.

  5. Analysis of fractals with combined partition

    NASA Astrophysics Data System (ADS)

    Dedovich, T. G.; Tokarev, M. V.

    2016-03-01

    The space—time properties in the general theory of relativity, as well as the discreteness and non-Archimedean property of space in the quantum theory of gravitation, are discussed. It is emphasized that the properties of bodies in non-Archimedean spaces coincide with the properties of the field of P-adic numbers and fractals. It is suggested that parton showers, used for describing interactions between particles and nuclei at high energies, have a fractal structure. A mechanism of fractal formation with combined partition is considered. The modified SePaC method is offered for the analysis of such fractals. The BC, PaC, and SePaC methods for determining a fractal dimension and other fractal characteristics (numbers of levels and values of a base of forming a fractal) are considered. It is found that the SePaC method has advantages for the analysis of fractals with combined partition.

  6. Supersymmetry and String Theory

    NASA Astrophysics Data System (ADS)

    Dine, Michael

    2016-01-01

    Preface to the first edition; Preface to the second edition; A note on choice of metric; Text website; Part I. Effective Field Theory: The Standard Model, Supersymmetry, Unification: 1. Before the Standard Model; 2. The Standard Model; 3. Phenomenology of the Standard Model; 4. The Standard Model as an effective field theory; 5. Anomalies, instantons and the strong CP problem; 6. Grand unification; 7. Magnetic monopoles and solitons; 8. Technicolor: a first attempt to explain hierarchies; Part II. Supersymmetry: 9. Supersymmetry; 10. A first look at supersymmetry breaking; 11. The Minimal Supersymmetric Standard Model; 12. Supersymmetric grand unification; 13. Supersymmetric dynamics; 14. Dynamical supersymmetry breaking; 15. Theories with more than four conserved supercharges; 16. More supersymmetric dynamics; 17. An introduction to general relativity; 18. Cosmology; 19. Astroparticle physics and inflation; Part III. String Theory: 20. Introduction; 21. The bosonic string; 22. The superstring; 23. The heterotic string; 24. Effective actions in ten dimensions; 25. Compactification of string theory I. Tori and orbifolds; 26. Compactification of string theory II. Calabi–Yau compactifications; 27. Dynamics of string theory at weak coupling; 28. Beyond weak coupling: non-perturbative string theory; 29. Large and warped extra dimensions; 30. The landscape: a challenge to the naturalness principle; 31. Coda: where are we headed?; Part IV. The Appendices: Appendix A. Two-component spinors; Appendix B. Goldstone's theorem and the pi mesons; Appendix C. Some practice with the path integral in field theory; Appendix D. The beta function in supersymmetric Yang–Mills theory; References; Index.

  7. Effective Nutritional Supplement Combinations

    NASA Astrophysics Data System (ADS)

    Cooke, Matt; Cribb, Paul J.

    Few supplement combinations that are marketed to athletes are supported by scientific evidence of their effectiveness. Quite often, under the rigor of scientific investigation, the patented combination fails to provide any greater benefit than a group given the active (generic) ingredient. The focus of this chapter is supplement combinations and dosing strategies that are effective at promoting an acute physiological response that may improve/enhance exercise performance or influence chronic adaptations desired from training. In recent years, there has been a particular focus on two nutritional ergogenic aids—creatine monohydrate and protein/amino acids—in combination with specific nutrients in an effort to augment or add to their already established independent ergogenic effects. These combinations and others are discussed in this chapter.

  8. Toward an Integrative Theory of Power and Educational Organizations.

    ERIC Educational Resources Information Center

    Muth, Rodney

    1984-01-01

    Suggests an empirical model to test the assumption that conflict and consensus theories of organizational management can be combined, with the central concept being power. Three studies supporting the model suggest that it has considerable heuristic and empirical potential. (JW)

  9. Understanding nursing units with data and theory.

    PubMed

    Diers, Donna; Hendrickson, Karrie; Rimar, Joan; Donovan, Donna

    2013-01-01

    Nursing units are social systems whose function depends on many variables. Available nursing data, combined with a theory of organizational diagnosis, can be used to understand nursing unit performance. One troubled unit served as a case study in organizational diagnosis and treatment using modern methods of data mining and performance improvement. Systems theory did not prescribe how to fix an underbounded system. The theory did suggest, however, that addressing the characteristics of overbounded and underbounded systems can provide some order and structure and identify helpful resources. In this instance, the data analysis served to help define the unit's problems in conjunction with information gained from talking with the nurses and touring the unit, but it was the theory that gave hints for direction for change. PMID:23923239

  10. Acoustomechanical constitutive theory for soft materials

    NASA Astrophysics Data System (ADS)

    Xin, Fengxian; Lu, Tian Jian

    2016-07-01

    Acoustic wave propagation from surrounding medium into a soft material can generate acoustic radiation stress due to acoustic momentum transfer inside the medium and material, as well as at the interface between the two. To analyze acoustic-induced deformation of soft materials, we establish an acoustomechanical constitutive theory by combining the acoustic radiation stress theory and the nonlinear elasticity theory for soft materials. The acoustic radiation stress tensor is formulated by time averaging the momentum equation of particle motion, which is then introduced into the nonlinear elasticity constitutive relation to construct the acoustomechanical constitutive theory for soft materials. Considering a specified case of soft material sheet subjected to two counter-propagating acoustic waves, we demonstrate the nonlinear large deformation of the soft material and analyze the interaction between acoustic waves and material deformation under the conditions of total reflection, acoustic transparency, and acoustic mismatch.

  11. A unified theory of bone healing and nonunion: BHN theory.

    PubMed

    Elliott, D S; Newman, K J H; Forward, D P; Hahn, D M; Ollivere, B; Kojima, K; Handley, R; Rossiter, N D; Wixted, J J; Smith, R M; Moran, C G

    2016-07-01

    This article presents a unified clinical theory that links established facts about the physiology of bone and homeostasis, with those involved in the healing of fractures and the development of nonunion. The key to this theory is the concept that the tissue that forms in and around a fracture should be considered a specific functional entity. This 'bone-healing unit' produces a physiological response to its biological and mechanical environment, which leads to the normal healing of bone. This tissue responds to mechanical forces and functions according to Wolff's law, Perren's strain theory and Frost's concept of the "mechanostat". In response to the local mechanical environment, the bone-healing unit normally changes with time, producing different tissues that can tolerate various levels of strain. The normal result is the formation of bone that bridges the fracture - healing by callus. Nonunion occurs when the bone-healing unit fails either due to mechanical or biological problems or a combination of both. In clinical practice, the majority of nonunions are due to mechanical problems with instability, resulting in too much strain at the fracture site. In most nonunions, there is an intact bone-healing unit. We suggest that this maintains its biological potential to heal, but fails to function due to the mechanical conditions. The theory predicts the healing pattern of multifragmentary fractures and the observed morphological characteristics of different nonunions. It suggests that the majority of nonunions will heal if the correct mechanical environment is produced by surgery, without the need for biological adjuncts such as autologous bone graft. Cite this article: Bone Joint J 2016;98-B:884-91. PMID:27365465

  12. Optical activity of chirally distorted nanocrystals

    NASA Astrophysics Data System (ADS)

    Tepliakov, Nikita V.; Baimuratov, Anvar S.; Baranov, Alexander V.; Fedorov, Anatoly V.; Rukhlenko, Ivan D.

    2016-05-01

    We develop a general theory of optical activity of semiconductor nanocrystals whose chirality is induced by a small perturbation of their otherwise achiral electronic subsystems. The optical activity is described using the quantum-mechanical expressions for the rotatory strengths and dissymmetry factors introduced by Rosenfeld. We show that the rotatory strengths of optically active transitions are decomposed on electric dipole and magnetic dipole contributions, which correspond to the electric dipole and magnetic dipole transitions between the unperturbed quantum states. Remarkably, while the two kinds of rotatory strengths are of the same order of magnitude, the corresponding dissymmetry factors can differ by a factor of 105. By maximizing the dissymmetry of magnetic dipole absorption one can significantly enhance the enantioselectivity in the interaction of semiconductor nanocrystals with circularly polarized light. This feature may advance chiral and analytical methods, which will benefit biophysics, chemistry, and pharmaceutical science. The developed theory is illustrated by an example of intraband transitions inside a semiconductor nanocuboid, whose rotatory strengths and dissymmetry factors are calculated analytically.

  13. Information processing in generalized probabilistic theories

    SciTech Connect

    Barrett, Jonathan

    2007-03-15

    I introduce a framework in which a variety of probabilistic theories can be defined, including classical and quantum theories, and many others. From two simple assumptions, a tensor product rule for combining separate systems can be derived. Certain features, usually thought of as specifically quantum, turn out to be generic in this framework, meaning that they are present in all except classical theories. These include the nonunique decomposition of a mixed state into pure states, a theorem involving disturbance of a system on measurement (suggesting that the possibility of secure key distribution is generic), and a no-cloning theorem. Two particular theories are then investigated in detail, for the sake of comparison with the classical and quantum cases. One of these includes states that can give rise to arbitrary nonsignaling correlations, including the superquantum correlations that have become known in the literature as nonlocal machines or Popescu-Rohrlich boxes. By investigating these correlations in the context of a theory with well-defined dynamics, I hope to make further progress with a question raised by Popescu and Rohrlich, which is why does quantum theory not allow these strongly nonlocal correlations? The existence of such correlations forces much of the dynamics in this theory to be, in a certain sense, classical, with consequences for teleportation, cryptography, and computation. I also investigate another theory in which all states are local. Finally, I raise the question of what further axiom(s) could be added to the framework in order to identify quantum theory uniquely, and hypothesize that quantum theory is optimal for computation.

  14. Children's theories of motivation.

    PubMed

    Gurland, Suzanne T; Glowacky, Victoria C

    2011-09-01

    To investigate children's theories of motivation, we asked 166 children (8-12 years of age) to rate the effect of various motivational strategies on task interest, over the short and long terms, in activities described as appealing or unappealing. Children viewed the rewards strategy as resulting in greatest interest except when implemented over the long term for appealing activities. Individual difference analyses revealed that some children held operant theories of motivation, in which rewards were central, and others held hybrid theories, in which rewards were key, but some allowance was made for interest to be self-sustaining in the absence of inducements. Children's theories predicted their academic self-regulation. Their theories are discussed relative to an expert theory of motivation.

  15. Galileo's tidal theory.

    PubMed

    Naylor, Ron

    2007-03-01

    The aim of Galileo's tidal theory was to show that the tides were produced entirely by the earth's motion and thereby to demonstrate the physical truth of Copernicanism. However, in the Dialogue Concerning the Two Chief World Systems Galileo did not explain some of the most significant aspects of the theory completely. As a consequence, the way the theory works has long been disputed. Though there exist a number of interpretations in the literature, the most widely accepted are based on ideas that are not explicitly articulated by Galileo in the Dialogue. This essay attempts to understand the way the theory functions in terms of Galilean physics. It is an interpretation of the theory based solely on Galileo's arguments--and one that reveals it to have had some unrecognized consequences. This interpretation indicates that Galileo's theory would not have worked in the manner he described in the Dialogue. PMID:17539198

  16. Galileo's tidal theory.

    PubMed

    Naylor, Ron

    2007-03-01

    The aim of Galileo's tidal theory was to show that the tides were produced entirely by the earth's motion and thereby to demonstrate the physical truth of Copernicanism. However, in the Dialogue Concerning the Two Chief World Systems Galileo did not explain some of the most significant aspects of the theory completely. As a consequence, the way the theory works has long been disputed. Though there exist a number of interpretations in the literature, the most widely accepted are based on ideas that are not explicitly articulated by Galileo in the Dialogue. This essay attempts to understand the way the theory functions in terms of Galilean physics. It is an interpretation of the theory based solely on Galileo's arguments--and one that reveals it to have had some unrecognized consequences. This interpretation indicates that Galileo's theory would not have worked in the manner he described in the Dialogue.

  17. Domains and Naive Theories

    PubMed Central

    Gelman, Susan A.; Noles, Nicholaus S.

    2013-01-01

    Human cognition entails domain-specific cognitive processes that influence memory, attention, categorization, problem-solving, reasoning, and knowledge organization. This review examines domain-specific causal theories, which are of particular interest for permitting an examination of how knowledge structures change over time. We first describe the properties of commonsense theories, and how commonsense theories differ from scientific theories, illustrating with children’s classification of biological and non-biological kinds. We next consider the implications of domain-specificity for broader issues regarding cognitive development and conceptual change. We then examine the extent to which domain-specific theories interact, and how people reconcile competing causal frameworks. Future directions for research include examining how different content domains interact, the nature of theory change, the role of context (including culture, language, and social interaction) in inducing different frameworks, and the neural bases for domain-specific reasoning. PMID:24187603

  18. Children's theories of motivation.

    PubMed

    Gurland, Suzanne T; Glowacky, Victoria C

    2011-09-01

    To investigate children's theories of motivation, we asked 166 children (8-12 years of age) to rate the effect of various motivational strategies on task interest, over the short and long terms, in activities described as appealing or unappealing. Children viewed the rewards strategy as resulting in greatest interest except when implemented over the long term for appealing activities. Individual difference analyses revealed that some children held operant theories of motivation, in which rewards were central, and others held hybrid theories, in which rewards were key, but some allowance was made for interest to be self-sustaining in the absence of inducements. Children's theories predicted their academic self-regulation. Their theories are discussed relative to an expert theory of motivation. PMID:21513944

  19. Combining Speed Information Across Space

    NASA Technical Reports Server (NTRS)

    Verghese, Preeti; Stone, Leland S.

    1995-01-01

    We used speed discrimination tasks to measure the ability of observers to combine speed information from multiple stimuli distributed across space. We compared speed discrimination thresholds in a classical discrimination paradigm to those in an uncertainty/search paradigm. Thresholds were measured using a temporal two-interval forced-choice design. In the discrimination paradigm, the n gratings in each interval all moved at the same speed and observers were asked to choose the interval with the faster gratings. Discrimination thresholds for this paradigm decreased as the number of gratings increased. This decrease was not due to increasing the effective stimulus area as a control experiment that increased the area of a single grating did not show a similar improvement in thresholds. Adding independent speed noise to each of the n gratings caused thresholds to decrease at a rate similar to the original no-noise case, consistent with observers combining an independent sample of speed from each grating in both the added- and no-noise cases. In the search paradigm, observers were asked to choose the interval in which one of the n gratings moved faster. Thresholds in this case increased with the number of gratings, behavior traditionally attributed to an input bottleneck. However, results from the discrimination paradigm showed that the increase was not due to observers' inability to process these gratings. We have also shown that the opposite trends of the data in the two paradigms can be predicted by a decision theory model that combines independent samples of speed information across space. This demonstrates that models typically used in classical detection and discrimination paradigms are also applicable to search paradigms. As our model does not distinguish between samples in space and time, it predicts that discrimination performance should be the same regardless of whether the gratings are presented in two spatial intervals or two temporal intervals. Our last

  20. Automated Lattice Perturbation Theory

    SciTech Connect

    Monahan, Christopher

    2014-11-01

    I review recent developments in automated lattice perturbation theory. Starting with an overview of lattice perturbation theory, I focus on the three automation packages currently "on the market": HiPPy/HPsrc, Pastor and PhySyCAl. I highlight some recent applications of these methods, particularly in B physics. In the final section I briefly discuss the related, but distinct, approach of numerical stochastic perturbation theory.

  1. Theory Modeling and Simulation

    SciTech Connect

    Shlachter, Jack

    2012-08-23

    Los Alamos has a long history in theory, modeling and simulation. We focus on multidisciplinary teams that tackle complex problems. Theory, modeling and simulation are tools to solve problems just like an NMR spectrometer, a gas chromatograph or an electron microscope. Problems should be used to define the theoretical tools needed and not the other way around. Best results occur when theory and experiments are working together in a team.

  2. Optical Communications Channel Combiner

    NASA Technical Reports Server (NTRS)

    Quirk, Kevin J.; Quirk, Kevin J.; Nguyen, Danh H.; Nguyen, Huy

    2012-01-01

    NASA has identified deep-space optical communications links as an integral part of a unified space communication network in order to provide data rates in excess of 100 Mb/s. The distances and limited power inherent in a deep-space optical downlink necessitate the use of photon-counting detectors and a power-efficient modulation such as pulse position modulation (PPM). For the output of each photodetector, whether from a separate telescope or a portion of the detection area, a communication receiver estimates a log-likelihood ratio for each PPM slot. To realize the full effective aperture of these receivers, their outputs must be combined prior to information decoding. A channel combiner was developed to synchronize the log-likelihood ratio (LLR) sequences of multiple receivers, and then combines these into a single LLR sequence for information decoding. The channel combiner synchronizes the LLR sequences of up to three receivers and then combines these into a single LLR sequence for output. The channel combiner has three channel inputs, each of which takes as input a sequence of four-bit LLRs for each PPM slot in a codeword via a XAUI 10 Gb/s quad optical fiber interface. The cross-correlation between the channels LLR time series are calculated and used to synchronize the sequences prior to combining. The output of the channel combiner is a sequence of four-bit LLRs for each PPM slot in a codeword via a XAUI 10 Gb/s quad optical fiber interface. The unit is controlled through a 1 Gb/s Ethernet UDP/IP interface. A deep-space optical communication link has not yet been demonstrated. This ground-station channel combiner was developed to demonstrate this capability and is unique in its ability to process such a signal.

  3. [Advantages of fixed combinations].

    PubMed

    Lachkar, Y

    2008-07-01

    Fixed combinations are indicated in the treatment of glaucoma and ocular hypertension when monotherapy does not sufficiently reduce IOP. Fixed combinations show better efficacy than the instillation of each separate component and are at least equivalent to the administration of both components in a separate association. They simplify treatment, increase compliance and quality of life, and decrease exposure to preservatives. Although they are less aggressive for patients when a new drug needs to be added, the use of fixed combinations should not decrease the follow-up. PMID:18957922

  4. Teaching English Reading through MI Theory in Primary Schools

    ERIC Educational Resources Information Center

    Jing, Jinxiu

    2013-01-01

    The theory of Multiple Intelligences (MI theory), put forward by Gardner in 1983, claims that each person possesses different combinations of nine intelligences. In education, it advocates that teachers should address students' personal uniqueness and provide a wide range of intelligence-oriented activities and experiences to facilitate learning,…

  5. The Basics of Item Response Theory. Second Edition.

    ERIC Educational Resources Information Center

    Baker, Frank B.

    This book is combined with a Web site to allow the reader to acquire the basic concepts of item response theory without becoming enmeshed in the underlying mathematical and computational complexities. The first edition, with its accompanying software, was designed to give the reader access to the basic concepts of item response theory without…

  6. Making Theory Relevant: The Gender Attitude and Belief Inventory

    ERIC Educational Resources Information Center

    McCabe, Janice

    2013-01-01

    This article describes and evaluates the Gender Attitude and Belief Inventory (GABI), a teaching tool designed to aid students in (a) realizing how sociological theory links to their personal beliefs and (b) exploring any combination of 11 frequently used theoretical perspectives on gender, including both conservative theories (physiological,…

  7. Adolescent Marijuana Use Intentions: Using Theory to Plan an Intervention

    ERIC Educational Resources Information Center

    Sayeed, Sarah; Fishbein, Martin; Hornik, Robert; Cappella, Joseph; Kirkland Ahern, R.

    2005-01-01

    This paper uses an integrated model of behavior change to predict intentions to use marijuana occasionally and regularly in a US-based national sample of male and female 12 to 18 year olds (n = 600). The model combines key constructs from the theory of reasoned action and social cognitive theory. The survey was conducted on laptop computers, and…

  8. Applications of Social Cognitive Theory to Gifted Education

    ERIC Educational Resources Information Center

    Burney, Virginia H.

    2008-01-01

    Social cognitive theory emphasizes a dynamic interactive process to explain human functioning. This theory ascribes a central role to cognitive processes in which the individual can observe others and the environment, reflect on that in combination with his or her own thoughts and behaviors, and alter his or her own self-regulatory functions…

  9. Ostwald ripening theory

    NASA Technical Reports Server (NTRS)

    Baird, J. K.

    1986-01-01

    The Ostwald-ripening theory is deduced and discussed starting from the fundamental principles such as Ising model concept, Mayer cluster expansion, Langer condensation point theory, Ginzburg-Landau free energy, Stillinger cutoff-pair potential, LSW-theory and MLSW-theory. Mathematical intricacies are reduced to an understanding version. Comparison of selected works, from 1949 to 1984, on solution of diffusion equation with and without sink/sources term(s) is presented. Kahlweit's 1980 work and Marqusee-Ross' 1954 work are more emphasized. Odijk and Lekkerkerker's 1985 work on rodlike macromolecules is introduced in order to simulate interested investigators.

  10. The Big Bang Theory

    ScienceCinema

    Lincoln, Don

    2016-07-12

    The Big Bang is the name of the most respected theory of the creation of the universe. Basically, the theory says that the universe was once smaller and denser and has been expending for eons. One common misconception is that the Big Bang theory says something about the instant that set the expansion into motion, however this isn’t true. In this video, Fermilab’s Dr. Don Lincoln tells about the Big Bang theory and sketches some speculative ideas about what caused the universe to come into existence.

  11. The Big Bang Theory

    SciTech Connect

    Lincoln, Don

    2014-09-30

    The Big Bang is the name of the most respected theory of the creation of the universe. Basically, the theory says that the universe was once smaller and denser and has been expending for eons. One common misconception is that the Big Bang theory says something about the instant that set the expansion into motion, however this isn’t true. In this video, Fermilab’s Dr. Don Lincoln tells about the Big Bang theory and sketches some speculative ideas about what caused the universe to come into existence.

  12. Between Theory and Observations

    NASA Astrophysics Data System (ADS)

    Wepster, Steven

    Three great mathematicians dominate the history of lunar theory in the middle of the eighteenth century: Leonhard Euler, Alexis Clairaut, and Jean le Rond d’Alembert. Each of them made a lasting contribution to the theory of celestial mechanics and their results had a broader impact than on lunar theory alone. To name but a few examples, Euler codified the trigonometric functions and pioneered the method of variation of orbital constants; Clairaut solved the arduous problem of the motion of the lunar apogee, thereby dealing a decisive blow to the sceptics of Newton’s law of gravitation; and d’Alembert worked out an accurate theory of precession and nutation.

  13. Why Do We Have Theories?

    ERIC Educational Resources Information Center

    Costley, Kevin C.

    2006-01-01

    University professors teaching pre-service teachers base much of their philosophies on theories. Students often ask "Why do we have theories?" "What is the purpose of theories?" "If we like a theory, do we have to use all of the theory?" The most frequent controversial issue is how to use a particular theory in a practical way. In the quest for…

  14. Hydrocodone Combination Products

    MedlinePlus

    ... Other hydrocodone combination products are used to relieve cough. Hydrocodone is in a class of medications called ... and nervous system respond to pain. Hydrocodone relieves cough by decreasing activity in the part of the ...

  15. Earth science: Deadly combination

    NASA Astrophysics Data System (ADS)

    Duncan, Robert

    2015-11-01

    New evidence suggests that seismic waves from the Chicxulub meteorite impact doubled the eruption rate of lavas on the opposite side of the planet -- a combination that led to the mass extinction at the end of the Cretaceous period.

  16. Study on vapor-liquid equilibria and surface tensions for nonpolar fluids by renormalization group theory and density gradient theory.

    PubMed

    Fu, Dong

    2006-10-01

    An equation of state (EOS) applicable for both the uniform and nonuniform fluids is established by using the density-gradient theory (DGT). In the bulk phases, the EOS reduces to statistical associating fluid theory (SAFT). By combining the EOS with the renormalization group theory (RGT), the vapor-liquid-phase equilibria and surface tensions for 10 nonpolar chainlike fluids are investigated from low temperature up to the critical point. The obtained results agree well with the experimental data.

  17. Bilateral combined laryngocele

    PubMed Central

    Suqati, Abrar A.; Alherabi, Ameen Z.; Marglani, Osama A.; Alaidarous, Tariq O.

    2016-01-01

    Laryngocele is an uncommon condition that represents a benign dilatation of the laryngeal saccule with air and/or fluid, arising in the region of the laryngeal ventricle. Laryngoceles, or laryngomucocele can be classified as internal, or combined. The aim of presenting this rare case of a bilateral combined laryngocele, are to emphasize the importance of diagnostic laryngoscopy in upper airway pathologies evaluation, increase awareness in the general otolaryngologist community, and to highlight the external surgical method. PMID:27464869

  18. CONNECTING LOCAL STRUCTURE TO INTERFACE FORMATION: A Molecular Scale van der Waals Theory of Nonuniform Liquids

    NASA Astrophysics Data System (ADS)

    Weeks, John D.

    2002-10-01

    This article reviews a new and general theory of nonuniform fluids that naturally incorporates molecular scale information into the classical van der Waals theory of slowly varying interfaces. The method optimally combines two standard approximations, molecular (mean) field theory to describe interface formation and linear response (or Gaussian fluctuation) theory to describe local structure. Accurate results have been found in many different applications in nonuniform simple fluids and these ideas may have important implications for the theory of hydrophobic interactions in water.

  19. Prediction of Exercise in Patients across Various Stages of Bariatric Surgery: A Comparison of the Merits of the Theory of Reasoned Action versus the Theory of Planned Behavior

    ERIC Educational Resources Information Center

    Hunt, Hillary R.; Gross, Alan M.

    2009-01-01

    Obesity is a world-wide health concern approaching epidemic proportions. Successful long-term treatment involves a combination of bariatric surgery, diet, and exercise. Social cognitive models, such as the Theory of Reasoned Action (TRA) and the Theory of Planned Behavior (TPB), are among the most commonly tested theories utilized in the…

  20. The importance of iteration in creative conceptual combination.

    PubMed

    Chan, Joel; Schunn, Christian D

    2015-12-01

    Theories of creative conceptual combination hypothesize that, to generate highly creative concepts, one should attempt to combine source concepts that are very different from each other. While lab studies show a robust link between far combinations and increased novelty of concepts, empirical evidence that far combinations lead to more creative concepts (i.e., both more novel and of higher quality) is mixed. Drawing on models of the creative process, we frame conceptual combination as a divergent process, and hypothesize that iteration is necessary to convert far combinations into creative concepts. We trace conceptual genealogies of many hundreds of concepts proposed for a dozen different problems on a large-scale Web-based innovation platform, and model the effects of combination distance on creative outcomes of concepts. The results are consistent with our predictions: (1) direct effects of far combinations have a mean zero effect, and (2) indirect effects of far combinations (i.e., building on concepts that themselves build on far combinations) have more consistently positive effects. This pattern of effects is robust across problems on the platform. These findings lend clarity to theories of creative conceptual combination, and highlight the importance of iteration for generating creative concepts.

  1. Theory of thermoelasticity

    NASA Technical Reports Server (NTRS)

    Iesan, D.

    1980-01-01

    The development of the theory of thermoelasticity, which examines the interactions between the deformation of elastic media and the thermal field, is traced and the fundamental problems of the theory are presented. Results of recent studies on the subject are presented. Emphasis is primarily on media with generalized anisotropy, or isotropy media. Thermomechanical problems and mathematical formulations and resolutions are included.

  2. Education without Theory

    ERIC Educational Resources Information Center

    Carr, Wilfred

    2006-01-01

    This paper proceeds through four stages. First, it provides an account of the origins and evolution of the concept of educational theory. Second, it uses this historical narrative to show how what we now call "educational theory" is deeply rooted in the foundationalist discourse of late nineteenth and early twentieth century modernity. Third, it…

  3. Put Theory into Practice

    ERIC Educational Resources Information Center

    Jaeger, Audrey J.; Dunstan, Stephany; Thornton, Courtney; Rockenbach, Alyssa B.; Gayles, Joy G.; Haley, Karen J.

    2013-01-01

    When making decisions that impact student learning, college educators often consider previous experiences, precedent, common sense, and advice from colleagues. But how often do they consider theory? At a recent state-level educators' meeting, the authors of this article asked 50 student affairs educators about the use of theory in their practice.…

  4. Universality and string theory

    NASA Astrophysics Data System (ADS)

    Bachlechner, Thomas Christian

    The first run at the Large Hadron Collider has deeply challenged conventional notions of naturalness, and CMB polarization experiments are about to open a new window to early universe cosmology. As a compelling candidate for the ultraviolet completion of the standard model, string theory provides a prime opportunity to study both early universe cosmology and particle physics. However, relating low energy observations to ultraviolet physics requires knowledge of the metastable states of string theory through the study of vacua. While it is difficult to directly obtain infrared data from explicit string theory constructions, string theory imposes constraints on low energy physics. The study of ensembles of low energy theories consistent with ultra-violet constraints provides insight on generic features we might expect to occur in string compactifications. In this thesis we present a statistical treatment of vacuum stability and vacuum properties in the context of random supergravity theories motivated by string theory. Early universe cosmology provides another avenue to high energy physics. From the low energy perspective large field inflation is typically considered highly unnatural: the scale relevant for the diameter of flat regions in moduli space is sub-Planckian in regions of perturbative control. To approach this problem, we consider generic Calabi-Yau compactifications of string theory and find that super-Planckian diameters of axion fundamental domains in fact arise generically. We further demonstrate that such super-Planckian flat regions are plausibly consistent with theWeak Gravity Conjecture.

  5. Evolution: Theory or Dogma?

    ERIC Educational Resources Information Center

    Mayer, William V.

    In this paper the author examines the question of whether evolution is a theory or a dogma. He refutes the contention that there is a monolithic scientific conspiracy to present evolution as dogma and suggests that his own presentation might be more appropriately entitled "Creationism: Theory or Dogma." (PEB)

  6. History, Theory, and Education

    ERIC Educational Resources Information Center

    Rury, John L.

    2011-01-01

    In this article, the author discusses the question of theory as it may pertain to the history of education, with particular attention to the United States. Historians, like everyone else, have little choice regarding the use of theory; to one extent or another they must. The question is how much and to what end. The author aims to consider the…

  7. Reimagining Critical Theory

    ERIC Educational Resources Information Center

    Rexhepi, Jevdet; Torres, Carlos Alberto

    2011-01-01

    This paper discusses Critical Theory, a model of theorizing in the field of the political sociology of education. We argue for a "reimagined" Critical Theory to herald an empowering, liberatory education that fosters curiosity and critical thinking, and a means for successful bottom-up, top-down political engagement. We present arguments at a…

  8. Towards Extended Vantage Theory

    ERIC Educational Resources Information Center

    Glaz, Adam

    2010-01-01

    The applicability of Vantage Theory (VT), a model of (colour) categorization, to linguistic data largely depends on the modifications and adaptations of the model for the purpose. An attempt to do so proposed here, called Extended Vantage Theory (EVT), slightly reformulates the VT conception of vantage by capitalizing on some of the entailments of…

  9. Sexual Murderers' Implicit Theories

    ERIC Educational Resources Information Center

    Beech, Anthony; Fisher, Dawn; Ward, Tony

    2005-01-01

    Interviews with 28 sexual murderers were subjected to grounded theory analysis. Five implicit theories (ITs) were identified: dangerous world, male sex drive is uncontrollable, entitlement, women as sexual objects, and women as unknowable. These ITs were found to be identical to those identified in the literature as being present in rapists. The…

  10. Greek Atomic Theory.

    ERIC Educational Resources Information Center

    Roller, Duane H. D.

    1981-01-01

    Focusing on history of physics, which began about 600 B.C. with the Ionian Greeks and reaching full development within three centuries, suggests that the creation of the concept of the atom is understandable within the context of Greek physical theory; so is the rejection of the atomic theory by the Greek physicists. (Author/SK)

  11. The Learning Theory Jungle

    ERIC Educational Resources Information Center

    Minter, Robert L.

    2011-01-01

    This article addresses the myriad of pedagogical and andragogical issues facing university educators in the student learning process. It briefly explores the proliferation of learning theories in an attempt to develop awareness among faculty who teach at the university/college levels that not all theories of learning apply to the adult learner. In…

  12. Organization Theory as Ideology.

    ERIC Educational Resources Information Center

    Greenfield, Thomas B.

    The theory that organizations are ideological inventions of the human mind is discussed. Organizational science is described as an ideology which is based upon social concepts and experiences. The main justification for organizational theory is that it attempts to answer why we behave as we do in social organizations. Ways in which ideas and…

  13. Game Theory .net.

    ERIC Educational Resources Information Center

    Shor, Mikhael

    2003-01-01

    States making game theory relevant and accessible to students is challenging. Describes the primary goal of GameTheory.net is to provide interactive teaching tools. Indicates the site strives to unite educators from economics, political and computer science, and ecology by providing a repository of lecture notes and tests for courses using…

  14. Theories of Play.

    ERIC Educational Resources Information Center

    Peller, Lili E.

    1996-01-01

    Discusses several theories of play advanced before the development of psychoanalysis, including the theories of surplus energy, recreation, and practice. Examines the psychoanalytical view advanced by Freud and others, which focuses on the emotional release of play and its role in discovery and learning. (MDM)

  15. Evaluating Conceptual Metaphor Theory

    ERIC Educational Resources Information Center

    Gibbs, Raymond W., Jr.

    2011-01-01

    A major revolution in the study of metaphor occurred 30 years ago with the introduction of "conceptual metaphor theory" (CMT). Unlike previous theories of metaphor and metaphorical meaning, CMT proposed that metaphor is not just an aspect of language, but a fundamental part of human thought. Indeed, most metaphorical language arises from…

  16. Student Development as Theory.

    ERIC Educational Resources Information Center

    Rogers, Russell R.

    Student development theory has been adopted as the guiding theoretical framework of the student affairs profession. Unfortunately this adoption has largely occurred without a critical analysis of the concept of student development as a gestalt. A case can be made that for the most part the theories of student development are logically coherent in…

  17. Elementary Particle Theory

    SciTech Connect

    Catterall, Simon; Hubisz, Jay; Balachandran, Aiyalam; Schechter, Joe

    2013-01-05

    This final report describes the activities of the high energy theory group at Syracuse University for the period 1 January 2010 through April 30 2013. The research conducted by the group includes lattice gauge theory, non-commutative geometry, phenomenology and mathematical physics.

  18. Test Theory Reconceived.

    ERIC Educational Resources Information Center

    Mislevy, Robert J.

    Educational test theory consists of statistical and methodological tools to support inferences about examinees' knowledge, skills, and accomplishments. The evolution of test theory has been shaped by the nature of users' inferences which, until recently, have been framed almost exclusively in terms of trait and behavioral psychology. Progress in…

  19. Progress in string theory

    NASA Astrophysics Data System (ADS)

    Maldacena, Juan Martín

    D-Branes on Calabi-Yau manifolds / Paul S. Aspinwall -- Lectures on AdS/CFT / Juan M. Maldacena -- Tachyon dynamics in open string theory / Ashoke Sen -- TASI/PITP/ISS lectures on moduli and microphysics / Eva Silverstein -- The duality cascade / Matthew J. Strassler -- Perturbative computations in string field theory / Washington Taylor -- Student seminars -- Student participants -- Lecturers, directors, and local organizing committee.

  20. What Is Integral Theory?

    ERIC Educational Resources Information Center

    Marquis, Andre

    2007-01-01

    Integral theory is a way of knowing that helps foster the recognition that disparate aspects of reality--such as biological constitution, cultural worldviews, felt-sense of selfhood, and social systems--are all critically important to any knowledge quest. Integral theory provides an "all quadrants, all levels" (K. Wilber, 2006, p. 26)…

  1. A theory of knowledge

    NASA Astrophysics Data System (ADS)

    Pachner, J.

    1984-11-01

    In order to make reliable predictions in any region of human activity, it is necessary to distinguish clearly what is based on experience and what is a construction of intellect. The theory of knowledge developed in the present paper is an attempt to devise a set of axioms that demarcate experience, as the only source of our knowledge of the external world, from the ideas, scientific models, and theories by means of which the scientific predictions are made. After a discussion of the causality in relation to the laws of nature, the axioms of the expounded theory are formulated in the formalism of set theory. The theory is then applied to some problems in physics to demonstrate its usefulness.

  2. Theory and speciation.

    PubMed

    Turelli, M; Barton, N H.; Coyne, J A.

    2001-07-01

    The study of speciation has become one of the most active areas of evolutionary biology, and substantial progress has been made in documenting and understanding phenomena ranging from sympatric speciation and reinforcement to the evolutionary genetics of postzygotic isolation. This progress has been driven largely by empirical results, and most useful theoretical work has concentrated on making sense of empirical patterns. Given the complexity of speciation, mathematical theory is subordinate to verbal theory and generalizations about data. Nevertheless, mathematical theory can provide a useful classification of verbal theories; can help determine the biological plausibility of verbal theories; can determine whether alternative mechanisms of speciation are consistent with empirical patterns; and can occasionally provide predictions that go beyond empirical generalizations. We discuss recent examples of progress in each of these areas.

  3. Algebraic Mean Field Theory

    NASA Astrophysics Data System (ADS)

    Dankova, T. S.; Rosensteel, G.

    1998-10-01

    Mean field theory has an unexpected group theoretic mathematical foundation. Instead of representation theory which applies to most group theoretic quantum models, Hartree-Fock and Hartree-Fock-Bogoliubov have been formulated in terms of coadjoint orbits for the groups U(n) and O(2n). The general theory of mean fields is formulated for an arbitrary Lie algebra L of fermion operators. The moment map provides the correspondence between the Hilbert space of microscopic wave functions and the dual space L^* of densities. The coadjoint orbits of the group in the dual space are phase spaces on which time-dependent mean field theory is equivalent to a classical Hamiltonian dynamical system. Indeed it forms a finite-dimensional Lax system. The mean field theories for the Elliott SU(3) and symplectic Sp(3,R) algebras are constructed explicitly in the coadjoint orbit framework.

  4. Evolutionary game theory

    NASA Astrophysics Data System (ADS)

    Smith, John Maynard

    1986-10-01

    It is often the case that the best thing for an animal or plant to do depends on what other members of the population are doing. In more technical language, the fitnesses of different phenotypes are frequency-dependent. Evolutionary game theory has been developed to analyse such cases. In this paper I aim to do three things. First, I describe the concepts of evolutionary game theory in the context of a simple game, the Hawk-Dove game, and compare them with the concepts of classical game theory originating with Von Neumann and Morgenstern (1953) [1]. Second, I list some of the applications of the theory. Finally, I suggest how the theory can tell us something about the evolution of learning.

  5. Imaging radar polarization signatures - Theory and observation

    NASA Technical Reports Server (NTRS)

    Van Zyl, Jakob J.; Zebker, Howard A.; Elachi, Charles

    1987-01-01

    Radar polarimetry theory is reviewed, and comparison between theory and experimental results obtained with an imaging radar polarimeter employing two orthogonally polarized antennas is made. Knowledge of the scattering matrix permits calculation of the scattering cross section of a scatterer for any transmit and receive polarization combination, and a new way of displaying the resulting scattering cross section as a function of polarization is introduced. Examples of polarization signatures are presented for several theoretical models of surface scattering, and these signatures are compared with experimentally measured polarization signatures. The coefficient of variation, derived from the polarization signature, may provide information regarding the amount of variation in scattering properties for a given area.

  6. The Brans-Dicke-Rastall theory

    NASA Astrophysics Data System (ADS)

    Caramês, Thiago R. P.; Daouda, Mahamadou H.; Fabris, Júlio C.; Oliveira, Adriano M.; Piattella, Oliver F.; Strokov, Vladimir

    2014-11-01

    We formulate a theory combining the principles of scalar-tensor gravity and Rastall's proposal of a violation of the usual conservation laws. We obtain a scalar-tensor theory with two parameters and , the latter quantifying the violation of the usual conservation laws ( corresponding to the General Relativity limit). The only exact spherically symmetric solution is that of Robinson-Bertotti besides the Schwarzschild solution. A PPN analysis reveals that General Relativity results are reproduced when . The cosmological case displays a possibility of deceleration/acceleration or acceleration/deceleration transitions during the matter dominated phase depending on the values of the free parameters.

  7. Z-theory: chasing m/f theory

    NASA Astrophysics Data System (ADS)

    Nekrasov, Nikita

    2005-03-01

    We present the evidence for the existence of the topological string analogue of M-theory, which we call Z-theory. The corners of Z-theory moduli space correspond to the Donaldson-Thomas theory, Kodaira-Spencer theory, Gromov-Witten theory, and Donaldson-Witten theory. We discuss the relations of Z-theory with Hitchin's gravities in six and seven dimensions, and make our own proposal, involving spinor generalization of Chern-Simons theory of three-forms. To cite this article: N. Nekrasov, C. R. Physique 6 (2005).

  8. Quantum Theory and Beyond

    NASA Astrophysics Data System (ADS)

    Bastin, Ted

    2009-07-01

    List of participants; Preface; Part I. Introduction: 1. The function of the colloquium - editorial; 2. The conceptual problem of quantum theory from the experimentalist's point of view O. R. Frisch; Part II. Niels Bohr and Complementarity: The Place of the Classical Language: 3. The Copenhagen interpretation C. F. von Weizsäcker; 4. On Bohr's views concerning the quantum theory D. Bohm; Part III. The Measurement Problem: 5. Quantal observation in statistical interpretation H. J. Groenewold; 6. Macroscopic physics, quantum mechanics and quantum theory of measurement G. M. Prosperi; 7. Comment on the Daneri-Loinger-Prosperi quantum theory of measurement Jeffrey Bub; 8. The phenomenology of observation and explanation in quantum theory J. H. M. Whiteman; 9. Measurement theory and complex systems M. A. Garstens; Part IV. New Directions within Quantum Theory: What does the Quantum Theoretical Formalism Really Tell Us?: 10. On the role of hidden variables in the fundamental structure of physics D. Bohm; 11. Beyond what? Discussion: space-time order within existing quantum theory C. W. Kilmister; 12. Definability and measurability in quantum theory Yakir Aharonov and Aage Petersen; 13. The bootstrap idea and the foundations of quantum theory Geoffrey F. Chew; Part V. A Fresh Start?: 14. Angular momentum: an approach to combinatorial space-time Roger Penrose; 15. A note on discreteness, phase space and cohomology theory B. J. Hiley; 16. Cohomology of observations R. H. Atkin; 17. The origin of half-integral spin in a discrete physical space Ted Bastin; Part VI. Philosophical Papers: 18. The unity of physics C. F. von Weizsäcker; 19. A philosophical obstacle to the rise of new theories in microphysics Mario Bunge; 20. The incompleteness of quantum mechanics or the emperor's missing clothes H. R. Post; 21. How does a particle get from A to B?; Ted Bastin; 22. Informational generalization of entropy in physics Jerome Rothstein; 23. Can life explain quantum mechanics? H. H

  9. Theory of Multiple Intelligences: Is It a Scientific Theory?

    ERIC Educational Resources Information Center

    Chen, Jie-Qi

    2004-01-01

    This essay discusses the status of multiple intelligences (MI) theory as a scientific theory by addressing three issues: the empirical evidence Gardner used to establish MI theory, the methodology he employed to validate MI theory, and the purpose or function of MI theory.

  10. Introduction to string theory and conformal field theory

    SciTech Connect

    Belavin, A. A. Tarnopolsky, G. M.

    2010-05-15

    A concise survey of noncritical string theory and two-dimensional conformal field theory is presented. A detailed derivation of a conformal anomaly and the definition and general properties of conformal field theory are given. Minimal string theory, which is a special version of the theory, is considered. Expressions for the string susceptibility and gravitational dimensions are derived.

  11. Theory X and Theory Y in the Organizational Structure.

    ERIC Educational Resources Information Center

    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…

  12. String theory as a higher spin theory

    NASA Astrophysics Data System (ADS)

    Gaberdiel, Matthias R.; Gopakumar, Rajesh

    2016-09-01

    The symmetries of string theory on {AdS}_3× {S}^3× T^4 at the dual of the symmetric product orbifold point are described by a so-called Higher Spin Square (HSS). We show that the massive string spectrum in this background organises itself in terms of representations of this HSS, just as the matter in a conventional higher spin theory does so in terms of representations of the higher spin algebra. In particular, the entire untwisted sector of the orbifold can be viewed as the Fock space built out of the multiparticle states of a single representation of the HSS, the so-called `minimal' representation. The states in the twisted sector can be described in terms of tensor products of a novel family of representations that are somewhat larger than the minimal one.

  13. [Fixed-dose combination].

    PubMed

    Nagai, Yoshio

    2015-03-01

    Many patients with type 2 diabetes mellitus(T2DM) do not achieve satisfactory glycemic control by monotherapy alone, and often require multiple oral hypoglycemic agents (OHAs). Combining OHAs with complementary mechanisms of action is fundamental to the management of T2DM. Fixed-dose combination therapy(FDC) offers a method of simplifying complex regimens. Efficacy and tolerability appear to be similar between FDC and treatment with individual agents. In addition, FDC can enhance adherence and improved adherence may result in improved glycemic control. Four FDC agents are available in Japan: pioglitazone-glimepiride, pioglitazone-metformin, pioglitazone-alogliptin, and voglibose-mitiglinide. In this review, the advantages and disadvantages of these four combinations are identified and discussed. PMID:25812374

  14. Set theory and physics

    NASA Astrophysics Data System (ADS)

    Svozil, K.

    1995-11-01

    Inasmuch as physical theories are formalizable, set theory provides a framework for theoretical physics. Four speculations about the relevance of set theoretical modeling for physics are presented: the role of transcendental set theory (i) in chaos theory, (ii) for paradoxical decompositions of solid three-dimensional objects, (iii) in the theory of effective computability (Church-Turing thesis) related to the possible “solution of supertasks,” and (iv) for weak solutions. Several approaches to set theory and their advantages and disadvatages for physical applications are discussed: Canlorian “naive” (i.e., nonaxiomatic) set theory, contructivism, and operationalism. In the author's opinion, an attitude of “suspended attention” (a term borrowed from psychoanalysis) seems most promising for progress. Physical and set theoretical entities must be operationalized wherever possible. At the same time, physicists should be open to “bizarre” or “mindboggling” new formalisms, which need not be operationalizable or testable at the lime of their creation, but which may successfully lead to novel fields of phenomenology and technology.

  15. Set theory and physics

    SciTech Connect

    Svozil, K.

    1995-11-01

    Inasmuch as physical theories are formalizable, set theory provides a framework for theoretical physics. Four speculations about the relevance of set theoretical modeling for physics are presented: the role of transcendental set theory (i) in chaos theory, (ii) for paradoxical decompositions of solid three-dimensional objects, (iii) in the theory of effective computability (Church-Turing thesis) related to the possible {open_quotes}solution of supertasks,{close_quotes} and (iv) for weak solutions. Several approaches to set theory and their advantages and disadvantages for physical applications are discussed: Cantorian {open_quotes}naive{close_quotes} (i.e., nonaxiomatic) set theory, contructivism, and operationalism. In the author`s opinion, an attitude, of {open_quotes}suspended attention{close_quotes} (a term borrowed from psychoanalysis) seems most promising for progress. Physical and set theoretical entities must be operationalized wherever possible. At the same time, physicists should be open to {open_quotes}bizarre{close_quotes} or {open_quotes}mindboggling{close_quotes} new formalisms, which need not be operationalizable or testable at the time of their creation, but which may successfully lead to novel fields of phenomenology and technology.

  16. Severe Combined Immunodeficiency Disorders.

    PubMed

    Chinn, Ivan K; Shearer, William T

    2015-11-01

    Severe combined immunodeficiency disorders represent pediatric emergencies due to absence of adaptive immune responses to infections. The conditions result from either intrinsic defects in T-cell development (ie, severe combined immunodeficiency disease [SCID]) or congenital athymia (eg, complete DiGeorge anomaly). Hematopoietic stem cell transplant provides the only clinically approved cure for SCID, although gene therapy research trials are showing significant promise. For greatest survival, patients should undergo transplant before 3.5 months of age and before the onset of infections. Newborn screening programs have yielded successful early identification and treatment of infants with SCID and congenital athymia in the United States. PMID:26454313

  17. Theory Z and Schools: What Can We Learn from Toyota?

    ERIC Educational Resources Information Center

    George, Paul S.

    1984-01-01

    William Ouchi's 1981 book designates as "Type Z" American firms that effectively combine domestic and Japanese management strategies. Applications of this theory to improving school effectiveness would involve combining in each school the components of vital philosophy, curricular clarity, instructional focus, social organization, and…

  18. A Theory of Continuous Rates and Applications to the Theory of Growth and Obsolescence Rates.

    ERIC Educational Resources Information Center

    Egghe, L.

    1994-01-01

    Discusses the measurement of the growth and obsolescence of literature and shows that growth and obsolescence can be studied by the same mathematical techniques. A combined growth-obsolescence theory is presented that can be measured with continuous rates, and three earlier papers are reconsidered and results are reproven. (Contains 18…

  19. Neurological theory of hypertension.

    PubMed

    Eggers, A E

    2003-06-01

    Review of the older literature on the relationship between migraine and hypertension, written in the era before either condition could be treated, discloses a high rate of co-morbidity. A neurological theory of essential hypertension is proposed in which the two diseases are brought together into one entity. It is hypothesized that abnormally functioning serotonergic pacemaker cells in the dorsal raphe nucleus, as part of a chronic stress response, inappropriately activate and inhibit parts of the central and autonomic nervous systems, so as to cause the two conditions. This theory builds on a previously published neural theory of migraine.

  20. CONSTRUCTION OF EDUCATIONAL THEORY MODELS.

    ERIC Educational Resources Information Center

    MACCIA, ELIZABETH S.; AND OTHERS

    THIS STUDY DELINEATED MODELS WHICH HAVE POTENTIAL USE IN GENERATING EDUCATIONAL THEORY. A THEORY MODELS METHOD WAS FORMULATED. BY SELECTING AND ORDERING CONCEPTS FROM OTHER DISCIPLINES, THE INVESTIGATORS FORMULATED SEVEN THEORY MODELS. THE FINAL STEP OF DEVISING EDUCATIONAL THEORY FROM THE THEORY MODELS WAS PERFORMED ONLY TO THE EXTENT REQUIRED TO…

  1. Nonstandard Methods in Lie Theory

    ERIC Educational Resources Information Center

    Goldbring, Isaac Martin

    2009-01-01

    In this thesis, we apply model theory to Lie theory and geometric group theory. These applications of model theory come via nonstandard analysis. In Lie theory, we use nonstandard methods to prove two results. First, we give a positive solution to the local form of Hilbert's Fifth Problem, which asks whether every locally euclidean local…

  2. Drawing Out Theory: Art and the Teaching of Political Theory.

    ERIC Educational Resources Information Center

    Miller, Char R.

    2000-01-01

    Discusses how to use art in introductory political theory courses. Provides examples of incorporating art to teach political theory, such as examining Machiavelli's "The Prince" and Michelangelo's "David" to understand Florentine (Florence, Italy) political theory. (CMK)

  3. ILSE combiner study

    SciTech Connect

    Hahn, K.

    1994-03-01

    In a heavy ion inertial fusion (HIF) driver, the beam energy and current are increased several orders of magnitude from the injector to the final focus system. At low and high energy stages of the driver, electrostatic and magnetic focusing transport channels, respectively, can be used. At the electric-to-magnetic transition point, the beams may be combined to reduce the transverse dimensions of the system, which could have significant impact on the driver cost. In a presently envisioned combiner, four beams are brought together transversely into a single transport channel. A matching section follows the combiner in order to provide a smooth transition to the subsequent magnetic transport channel. This report summarizes a conceptual design study of possible combiner configurations for the proposed Introduction Linac Systems Experiment (ILSE). The conceptual design study includes subjects such as the expected technical difficulties, predicted emittance growth, particle loss, effect of geometric and chromatic aberrations, and the sensitivity of emittance growth on the initial beam position and angle errors.

  4. Coherently combining antennas

    NASA Technical Reports Server (NTRS)

    Dybdal, Robert B. (Inventor); Curry, Samuel J. (Inventor)

    2009-01-01

    An apparatus includes antenna elements configured to receive a signal including pseudo-random code, and electronics configured to use the pseudo-random code to determine time delays of signals incident upon the antenna elements and to compensate the signals to coherently combine the antenna elements.

  5. Energy and combination systems

    SciTech Connect

    Hartsock, D.K.

    1995-08-01

    Energy and combination systems are outlined. The following topics are discussed: NO{sub x} control technologies; coal fired boilers; gas reburning (GR); NO{sub x} emissions using GR; integration of GR and selective noncatalytic reduction (SNCR); enhanced temperature windows; methanol injection; combi NO{sub x}; integrated GR technologies, reburning alternate fuels, reburning fuel types; and comparison of GR technologies.

  6. Introduction to combined cycles

    NASA Astrophysics Data System (ADS)

    Moore, M. J.

    Ideas and concepts underlying the technology of combined cycles including the scientific principles involved and the reasons these cycles are in fashion at the present time, are presented. A cycle is a steady flow process for conversion of heat energy into work, in which a working medium passes through a range of states, returning to its original state. Cycles for power production are the steam cycle, which is a closed cycle, and the gas turbine, which represents an open cycle. Combined cycle thermodynamic parameters, are discussed. The general arrangement of the plant is outlined and important features of their component parts described. The scope for future development is discussed. It is concluded that for the next few years the natural gas fired combined cycle will be the main type of plant installed for electricity generation and cogeneration. Whilst gas turbines may not increase substantially in unit size, there remains scope for further increase in firing temperature with consequent increase in cycle performance. However the larger global reserves of coal are providing an incentive to the development of plant for clean coal combustion using the inherent advantage of the combined cycle to attain high efficiencies.

  7. Sentence-Combining Practice

    ERIC Educational Resources Information Center

    Akin, Judy O'Neal

    1978-01-01

    Sample sentence-combining lessons developed to accompany the first-year A-LM German textbook are presented. The exercises are designed for language manipulation practice; they involve breaking down more complex sentences into simpler sentences and the subsequent recombination into complex sentences. All language skills, and particularly writing,…

  8. Interschool Production Training Combines

    ERIC Educational Resources Information Center

    Il'ina, L. A.; Fat'ianov, V. V.

    1977-01-01

    An educational program draws together students from several secondary schools in one region in a labor practicum which combines training shops, classroom work, and laboratory experience. Examples are presented of schools throughout the USSR which are training pupils to be computer and machine operators, construction workers, cooks, automotive…

  9. Filtration theory using computer simulations

    SciTech Connect

    Bergman, W.; Corey, I.

    1997-08-01

    We have used commercially available fluid dynamics codes based on Navier-Stokes theory and the Langevin particle equation of motion to compute the particle capture efficiency and pressure drop through selected two- and three-dimensional fiber arrays. The approach we used was to first compute the air velocity vector field throughout a defined region containing the fiber matrix. The particle capture in the fiber matrix is then computed by superimposing the Langevin particle equation of motion over the flow velocity field. Using the Langevin equation combines the particle Brownian motion, inertia and interception mechanisms in a single equation. In contrast, most previous investigations treat the different capture mechanisms separately. We have computed the particle capture efficiency and the pressure drop through one, 2-D and two, 3-D fiber matrix elements. 5 refs., 11 figs.

  10. Filtration theory using computer simulations

    SciTech Connect

    Bergman, W.; Corey, I.

    1997-01-01

    We have used commercially available fluid dynamics codes based on Navier-Stokes theory and the Langevin particle equation of motion to compute the particle capture efficiency and pressure drop through selected two- and three- dimensional fiber arrays. The approach we used was to first compute the air velocity vector field throughout a defined region containing the fiber matrix. The particle capture in the fiber matrix is then computed by superimposing the Langevin particle equation of motion over the flow velocity field. Using the Langevin equation combines the particle Brownian motion, inertia and interception mechanisms in a single equation. In contrast, most previous investigations treat the different capture mechanisms separately. We have computed the particle capture efficiency and the pressure drop through one, 2-D and two, 3-D fiber matrix elements.

  11. Why We "Knead" Theory

    ERIC Educational Resources Information Center

    Gunter, Helen M.

    2013-01-01

    This article reports on a seminar by the Critical Educational Policy and Leadership Research Interest Group in June 2012. The article reports on the papers and our engagement with the need to use theory to develop descriptions and understandings.

  12. Electromagnetic scattering theory

    NASA Technical Reports Server (NTRS)

    Bird, J. F.; Farrell, R. A.

    1986-01-01

    Electromagnetic scattering theory is discussed with emphasis on the general stochastic variational principle (SVP) and its applications. The stochastic version of the Schwinger-type variational principle is presented, and explicit expressions for its integrals are considered. Results are summarized for scalar wave scattering from a classic rough-surface model and for vector wave scattering from a random dielectric-body model. Also considered are the selection of trial functions and the variational improvement of the Kirchhoff short-wave approximation appropriate to large size-parameters. Other applications of vector field theory discussed include a general vision theory and the analysis of hydromagnetism induced by ocean motion across the geomagnetic field. Levitational force-torque in the magnetic suspension of the disturbance compensation system (DISCOS), now deployed in NOVA satellites, is also analyzed using the developed theory.

  13. Lectures on Dispersion Theory

    DOE R&D Accomplishments Database

    Salam, A.

    1956-04-01

    Lectures with mathematical analysis are given on Dispersion Theory and Causality and Dispersion Relations for Pion-nucleon Scattering. The appendix includes the S-matrix in terms of Heisenberg Operators. (F. S.)

  14. Classical Aerodynamic Theory

    NASA Technical Reports Server (NTRS)

    Jones, R. T. (Compiler)

    1979-01-01

    A collection of papers on modern theoretical aerodynamics is presented. Included are theories of incompressible potential flow and research on the aerodynamic forces on wing and wing sections of aircraft and on airship hulls.

  15. Wormholes in string theory

    SciTech Connect

    Lyons, A. ); Hawking, S.W. )

    1991-12-15

    We discuss the wormhole effective interactions in string theory, thought of as a sum over two-dimensional field theories on different world sheets. The effective interactions are calculated in the dilute wormhole approximation,'' initially by considering the Green's functions on higher-genus Riemann surfaces, and then by calculating the effect of a complete basis of wave functions on scattering amplitudes for a surface with a boundary. The sum over wormholes is equivalent to having a world sheet of trivial topology and summing over different space-time and matter-field backgrounds. To leading order these consist of the massless fluctuations, since the tachyon cancels out when a sum is done over different spin structures going through the wormhole. In this way we recover quantized general relativity as an effective theory, from a sum over field theories on higher-genus Riemann surfaces.

  16. Little M-theory

    NASA Astrophysics Data System (ADS)

    Cheng, Hsin-Chia; Thaler, Jesse; Wang, Lian-Tao

    2006-09-01

    Using the language of theory space, i.e. moose models, we develop a unified framework for studying composite Higgs models at the LHC. This framework — denoted little M-theory — is conveniently described by a theoretically consistent three-site moose diagram which implements minimal flavor and isospin violation. By taking different limits of the couplings, one can interpolate between simple group-like and minimal moose-like models with and without T-parity. In this way, little M-theory reveals a large model space for composite Higgs theories. We argue that this framework is suitable as a starting point for a comprehensive study of composite Higgs scenarios. The rich collider phenomenology of this framework is briefly discussed.

  17. Leonardo's Tree Theory.

    ERIC Educational Resources Information Center

    Werner, Suzanne K.

    2003-01-01

    Describes a series of activities exploring Leonardo da Vinci's tree theory that are designed to strengthen 8th grade students' data collection and problem solving skills in physical science classes. (KHR)

  18. Diverse array-designed modes of combination therapies in Fangjiomics.

    PubMed

    Liu, Jun; Wang, Zhong

    2015-06-01

    In line with the complexity of disease networks, diverse combination therapies have been demonstrated potential in the treatment of different patients with complex diseases in a personal combination profile. However, the identification of rational, compatible and effective drug combinations remains an ongoing challenge. Based on a holistic theory integrated with reductionism, Fangjiomics systematically develops multiple modes of array-designed combination therapies. We define diverse "magic shotgun" vertical, horizontal, focusing, siege and dynamic arrays according to different spatiotemporal distributions of hits on targets, pathways and networks. Through these multiple adaptive modes for treating complex diseases, Fangjiomics may help to identify rational drug combinations with synergistic or additive efficacy but reduced adverse side effects that reverse complex diseases by reconstructing or rewiring multiple targets, pathways and networks. Such a novel paradigm for combination therapies may allow us to achieve more precise treatments by developing phenotype-driven quantitative multi-scale modeling for rational drug combinations. PMID:25864646

  19. Space--Time from Topos Quantum Theory

    NASA Astrophysics Data System (ADS)

    Flori, Cecilia

    One of the main challenges in theoretical physics in the past 50 years has been to define a theory of quantum gravity, i.e. a theory which consistently combines general relativity and quantum theory in order to define a theory of space-time itself seen as a fluctuating field. As such, a definition of space-time is of paramount importance, but it is precisely the attainment of such a definition which is one of the main stumbling blocks in quantum gravity. One of the striking features of quantum gravity is that although both general relativity and quantum theory treat space-time as a four-dimensional (4D) manifold equipped with a metric, quantum gravity would suggest that, at the microscopic scale, space-time is somewhat discrete. Therefore the continuum structure of space-time suggested by the two main ingredients of quantum gravity seems to be thrown into discussion by quantum gravity itself. This seems quite an odd predicament, but it might suggest that perhaps a different mathematical structure other than a smooth manifold should model space-time. These considerations seem to shed doubts on the use of the continuum in general in a possible theory of quantum gravity. An alternative would be to develop a mathematical formalism for quantum gravity in which no fundamental role is played by the continuum and where a new concept of space-time, not modeled on a differentiable manifold, will emerge. This is precisely one of the aims of the topos theory approach to quantum theory and quantum gravity put forward by Isham, Butterfield, and Doering and subsequently developed by other authors. The aim of this article is to precisely elucidate how such an approach gives rise to a new definition of space-time which might be more appropriate for quantum gravity.

  20. Theory of lifting surfaces

    NASA Technical Reports Server (NTRS)

    Prandtl , L

    1920-01-01

    The general basis of the theory of lifting surfaces is discussed. The problem of the flow of a fluid about a lifting surface of infinite span is examined in terms of the existence of vortexes in the current. A general theory of permanent flow is discussed. Formulas for determining the influence of aspect ratio that may be applied to all wings, whatever their plane form, are given.

  1. Instantons in string theory

    SciTech Connect

    Ahlén, Olof

    2015-12-17

    These proceedings from the second Caesar Lattes meeting in Rio de Janeiro 2015 are a brief introduction to how automorphic forms appear in the low energy effective action of maximally supersymmetric string theory. The explicit example of the R{sup 4}-interaction of type IIB string theory in ten dimensions is discussed. Its Fourier expansion is interpreted in terms of perturbative and non-perturbative contributions to the four graviton amplitude.

  2. Hell of a theory.

    PubMed

    Krueger, Joachim I

    2016-01-01

    The theory of group-selected Big God religions is a master narrative of cultural evolution. The evidence is a positive manifold of correlated assumptions and variables. Although provocative, the theory is overly elastic. Its critical ingredient - belief in Big Gods - is neither necessary nor sufficient to account for in-group prosociality and discipline. Four specific issues illustrate this elasticity. PMID:26948734

  3. Kinetic Theory of Gases

    NASA Astrophysics Data System (ADS)

    Murdin, P.

    2000-11-01

    The theory, developed in the nineteenth century, notably by Rudolf Clausius (1822-88) and James Clerk Maxwell (1831-79), that the properties of a gas (temperature, pressure, etc) could be described in terms of the motions (and kinetic energy) of the molecules comprising the gases. The theory has wide implications in astrophysics. In particular, the perfect gas law, which relates the pressure, vol...

  4. Nodal Diffusion & Transport Theory

    1992-02-19

    DIF3D solves multigroup diffusion theory eigenvalue, adjoint, fixed source, and criticality (concentration, buckling, and dimension search) problems in 1, 2, and 3-space dimensions for orthogonal (rectangular or cylindrical), triangular, and hexagonal geometries. Anisotropic diffusion theory coefficients are permitted. Flux and power density maps by mesh cell and regionwise balance integrals are provided. Although primarily designed for fast reactor problems, upscattering and internal black boundary conditions are also treated.

  5. Leadership and attachment theory.

    PubMed

    Bresnahan, Christopher G; Mitroff, Ian I

    2007-09-01

    Comments on the six articles contained in the special issue of the American Psychologist (January 2007) devoted to leadership, written by W. Bennis; S. J. Zaccaro; V. H. Vroom and A. G. Yago; B. J. Avolio; R. J. Sternberg; and R. J. Hackman and R. Wageman. The current authors opine that the inclusion of attachment theory in the study of leadership could strengthen leadership theories as a whole.

  6. Leadership styles and theories.

    PubMed

    Giltinane, Charlotte Louise

    It is useful for healthcare professionals to be able to identify the leadership styles and theories relevant to their nursing practice. Being adept in recognising these styles enables nurses to develop their skills to become better leaders, as well as improving relationships with colleagues and other leaders, who have previously been challenging to work with. This article explores different leadership styles and theories, and explains how they relate to nursing practice. PMID:23905259

  7. Hell of a theory.

    PubMed

    Krueger, Joachim I

    2016-01-01

    The theory of group-selected Big God religions is a master narrative of cultural evolution. The evidence is a positive manifold of correlated assumptions and variables. Although provocative, the theory is overly elastic. Its critical ingredient - belief in Big Gods - is neither necessary nor sufficient to account for in-group prosociality and discipline. Four specific issues illustrate this elasticity.

  8. Leadership styles and theories.

    PubMed

    Giltinane, Charlotte Louise

    It is useful for healthcare professionals to be able to identify the leadership styles and theories relevant to their nursing practice. Being adept in recognising these styles enables nurses to develop their skills to become better leaders, as well as improving relationships with colleagues and other leaders, who have previously been challenging to work with. This article explores different leadership styles and theories, and explains how they relate to nursing practice.

  9. Potential Theory for Directed Networks

    PubMed Central

    Zhang, Qian-Ming; Lü, Linyuan; Wang, Wen-Qiang; Zhou, Tao

    2013-01-01

    Uncovering factors underlying the network formation is a long-standing challenge for data mining and network analysis. In particular, the microscopic organizing principles of directed networks are less understood than those of undirected networks. This article proposes a hypothesis named potential theory, which assumes that every directed link corresponds to a decrease of a unit potential and subgraphs with definable potential values for all nodes are preferred. Combining the potential theory with the clustering and homophily mechanisms, it is deduced that the Bi-fan structure consisting of 4 nodes and 4 directed links is the most favored local structure in directed networks. Our hypothesis receives strongly positive supports from extensive experiments on 15 directed networks drawn from disparate fields, as indicated by the most accurate and robust performance of Bi-fan predictor within the link prediction framework. In summary, our main contribution is twofold: (i) We propose a new mechanism for the local organization of directed networks; (ii) We design the corresponding link prediction algorithm, which can not only testify our hypothesis, but also find out direct applications in missing link prediction and friendship recommendation. PMID:23408979

  10. Venkatapuram's Capability theory of Health: A Critical Discussion.

    PubMed

    Tengland, Per-Anders

    2016-01-01

    The discussion about theories of health has recently had an important new input through the work of Sridhar Venkatapuram. He proposes a combination of Lennart Nordenfelt's holistic theory of health and Martha Nussbaum's version of the capability approach. The aim of the present article is to discuss and evaluate this proposal. The article starts with a discussion of Nordenfelt's theory and evaluates Venkatapuram' critique of it, that is, of its relativism, both regarding goals and environment, and of the subjectivist theory of happiness used. Then the article explains why Nordenfelt's idea of a reasonable environment is not a problem for the theory, and it critiques Venkatapuram's own incorporation of the environment into the concept of health, suggesting that this makes the concept too wide. It contends, moreover, that Venkatapuram's alternative theory retains a problem inherent in Nordenfelt's theory, namely, that health is conceived of as a second-order ability. It is argued that health should, instead, be defined as first-order abilities. This means that health cannot be seen as a capability, and also that health cannot be seen as a meta-capability of the kind envisioned by Venkatapuram. It is, furthermore, argued that the theory lacks one crucial aspect of health, namely, subjective wellbeing. Finally, the article tries to illustrate how health, in the suggested alternative sense, as first-order abilities, fits into Nussbaum's capability theory, since health as an 'actuality' is part of all the 'combined capabilities' suggested by Nussbaum.

  11. Venkatapuram's Capability theory of Health: A Critical Discussion.

    PubMed

    Tengland, Per-Anders

    2016-01-01

    The discussion about theories of health has recently had an important new input through the work of Sridhar Venkatapuram. He proposes a combination of Lennart Nordenfelt's holistic theory of health and Martha Nussbaum's version of the capability approach. The aim of the present article is to discuss and evaluate this proposal. The article starts with a discussion of Nordenfelt's theory and evaluates Venkatapuram' critique of it, that is, of its relativism, both regarding goals and environment, and of the subjectivist theory of happiness used. Then the article explains why Nordenfelt's idea of a reasonable environment is not a problem for the theory, and it critiques Venkatapuram's own incorporation of the environment into the concept of health, suggesting that this makes the concept too wide. It contends, moreover, that Venkatapuram's alternative theory retains a problem inherent in Nordenfelt's theory, namely, that health is conceived of as a second-order ability. It is argued that health should, instead, be defined as first-order abilities. This means that health cannot be seen as a capability, and also that health cannot be seen as a meta-capability of the kind envisioned by Venkatapuram. It is, furthermore, argued that the theory lacks one crucial aspect of health, namely, subjective wellbeing. Finally, the article tries to illustrate how health, in the suggested alternative sense, as first-order abilities, fits into Nussbaum's capability theory, since health as an 'actuality' is part of all the 'combined capabilities' suggested by Nussbaum. PMID:26686326

  12. On complicity theory.

    PubMed

    Kline, A David

    2006-04-01

    The received account of whistleblowing, developed over the last quarter century, is identified with the work of Norman Bowie and Richard DeGeorge. Michael Davis has detailed three anomalies for the received view: the paradoxes of burden, missing harm and failure. In addition, he has proposed an alternative account of whistleblowing, viz., the Complicity Theory. This paper examines the Complicity Theory. The supposed anomalies rest on misunderstandings of the received view or misreadings of model cases of whistleblowing, for example, the Challenger disaster and the Ford Pinto. Nevertheless, the Complicity Theory is important for as in science the contrast with alternative competing accounts often helps us better understand the received view. Several aspects of the received view are reviewed and strengthened through comparison with Complicity Theory, including why whistleblowing needs moral justification. Complicity Theory is also critiqued. The fundamental failure of Complicity Theory is its failure to explain why government and the public encourage and protect whistleblowers despite the possibility of considerable harm to the relevant company in reputation, lost jobs, and lost shareholder value.

  13. Constructor theory of life.

    PubMed

    Marletto, Chiara

    2015-03-01

    Neo-Darwinian evolutionary theory explains how the appearance of purposive design in the adaptations of living organisms can have come about without their intentionally being designed. The explanation relies crucially on the possibility of certain physical processes: mainly, gene replication and natural selection. In this paper, I show that for those processes to be possible without the design of biological adaptations being encoded in the laws of physics, those laws must have certain other properties. The theory of what these properties are is not part of evolution theory proper, yet without it the neo-Darwinian theory does not fully achieve its purpose of explaining the appearance of design. To this end, I apply constructor theory's new mode of explanation to express exactly within physics the appearance of design, no-design laws, and the logic of self-reproduction and natural selection. I conclude that self-reproduction, replication and natural selection are possible under no-design laws, the only non-trivial condition being that they allow digital information to be physically instantiated. This has an exact characterization in the constructor theory of information. I also show that under no-design laws an accurate replicator requires the existence of a 'vehicle' constituting, together with the replicator, a self-reproducer.

  14. Constructor theory of life

    PubMed Central

    Marletto, Chiara

    2015-01-01

    Neo-Darwinian evolutionary theory explains how the appearance of purposive design in the adaptations of living organisms can have come about without their intentionally being designed. The explanation relies crucially on the possibility of certain physical processes: mainly, gene replication and natural selection. In this paper, I show that for those processes to be possible without the design of biological adaptations being encoded in the laws of physics, those laws must have certain other properties. The theory of what these properties are is not part of evolution theory proper, yet without it the neo-Darwinian theory does not fully achieve its purpose of explaining the appearance of design. To this end, I apply constructor theory's new mode of explanation to express exactly within physics the appearance of design, no-design laws, and the logic of self-reproduction and natural selection. I conclude that self-reproduction, replication and natural selection are possible under no-design laws, the only non-trivial condition being that they allow digital information to be physically instantiated. This has an exact characterization in the constructor theory of information. I also show that under no-design laws an accurate replicator requires the existence of a ‘vehicle’ constituting, together with the replicator, a self-reproducer. PMID:25589566

  15. Theory of hydromagnetic turbulence

    NASA Technical Reports Server (NTRS)

    Montgomery, D.

    1983-01-01

    The present state of MHD turbulence theory as a possible solar wind research tool is surveyed. The theory is statistical, and does not make statements about individual events. The ensembles considered typically have individual realizations which differ qualitatively, unlike equilibrium statistical mechanics. Most of the theory deals with highly symmetric situations; most of these symmetries have yet to be tested in the solar wind. The applicability of MHD itself to solar wind parameters is highly questionable; yet it has no competitors, as a potentially comprehensive dynamical description. The purpose of solar wind research require sharper articulation. If they are to understand radial turbulent plasma flows from spheres, laboratory experiments and numerical solution of equations of motion may be cheap alternative to spacecraft. If "real life" information is demanded, multiple spacecraft with variable separation may be necessary to go further. The principal emphasis in the theory so far has been on spectral behavior for spatial covariances in wave number space. There is no respectable theory of these for highly anisotropic situations. A rather slow development of theory acts as a brake on justifiable measurement, at this point.

  16. Parity in knot theory

    SciTech Connect

    Manturov, Vassily O

    2010-06-29

    In this work we study knot theories with a parity property for crossings: every crossing is declared to be even or odd according to a certain preassigned rule. If this rule satisfies a set of simple axioms related to the Reidemeister moves, then certain simple invariants solving the minimality problem can be defined, and invariant maps on the set of knots can be constructed. The most important example of a knot theory with parity is the theory of virtual knots. Using the parity property arising from Gauss diagrams we show that even a gross simplification of the theory of virtual knots, namely, the theory of free knots, admits simple and highly nontrivial invariants. This gives a solution to a problem of Turaev, who conjectured that all free knots are trivial. In this work we show that free knots are generally not invertible, and provide invariants which detect the invertibility of free knots. The passage to ordinary virtual knots allows us to strengthen known invariants (such as the Kauffman bracket) using parity considerations. We also discuss other examples of knot theories with parity. Bibliography: 27 items.

  17. Topics in string theory

    SciTech Connect

    Liu, J.

    1988-01-01

    The author discusses several aspects of string theory. First, he calculates the vacuum amplitude of un-oriented open and closed string theory using Polyakov formalism. He argues that the volume of the Mobius Group should be renormalized, and solve a minor paradox. Second, he gives an example of a membrane whose effective action is the generalization of Green-Schwarz covariant superstring action. As a by-product, he shows that is also provides an example of partially broken global supersymmetry. The rest of the dissertation is devoted to the study of string field theory in terms of the renormalization group approach. He emphasizes the pivotal role of the conformal invariance in string theory. He proposes the generalized Wilsonian conformal renormalization group equation of 2-dimensional quantum field theory as the field equation for string field theory following Banks and Martinec. He then finds general solutions to the linearized equation on the flat back-ground and its correspondence to all the physical vertex operators. He also makes detailed study of massless modes and offer some remarks about how gauge invariance arise in this approach. Finally, he solves the full nonlinear equation iteratively in terms of the solutions to the linearized equation and extract the Virasoro-Shapiro amplitudes from them.

  18. Combination hand rejuvenation procedures.

    PubMed

    Shamban, Ava T

    2009-01-01

    Although the hands age at the same rate as the face, the aging process differs and requires a combination treatment approach for optimal rejuvenation. Photoaging causes epidermal changes such as lentigines, actinic keratoses, fine wrinkles, and crepe-like textural change. Thinning of the dermis and subcutaneous fat occurs as a result of both ultraviolet light exposure and intrinsic aging. This process can lead to a skeletal appearance of the hands, with prominent veins and bulging tendons. The combination approach addresses all of these issues, employing lasers, intense pulsed light devices, fractional devices, fillers, peels, vein sclerotherapy, and an effective at-home skin care program as indicated for individual needs and concerns. PMID:19825471

  19. Performance Assessment Design Principles Gleaned from Constructivist Learning Theory (Part 1)

    ERIC Educational Resources Information Center

    Zane, Thomas W.

    2009-01-01

    Just as objectivist theories have provided foundations for traditional tests, constructivist theories can offer foundations for performance assessment design and development methods. The tenets and principles embedded in various learning theories provide a solid foundation that can be combined with psychometric principles to help assessment…

  20. The Evolution of Macroeconomic Theory and Implications for Teaching Intermediate Macroeconomics.

    ERIC Educational Resources Information Center

    Froyen, Richard T.

    1996-01-01

    Traces the development of macroeconomic theory from John Maynard Keynes to modern endogenous growth theory. Maintains that a combination of interest in growth theory and related policy questions will play a prominent role in macroeconomics in the future. Recommends narrowing the gap between graduate school and undergraduate economics instruction.…

  1. Emotionally Intelligent Leadership: An Integrative, Process-Oriented Theory of Student Leadership

    ERIC Educational Resources Information Center

    Allen, Scott J.; Shankman, Marcy Levy; Miguel, Rosanna F.

    2012-01-01

    Emotionally intelligent leadership (EIL) theory combines relevant models, theories, and research in the areas of emotional intelligence (EI) and leadership. With an intentional focus on context, self and others, emotionally intelligent leaders facilitate the attainment of desired outcomes. The 21 capacities described by the theory equip…

  2. Performance Assessment Design Principles Gleaned from Constructivist Learning Theory (Part 2)

    ERIC Educational Resources Information Center

    Zane, Thomas W.

    2009-01-01

    Just as objectivist theories have provided foundations for traditional tests, constructivist theories can offer foundations for performance assessment design and development methods. The tenets and principles embedded in various learning theories provide a solid foundation that can be combined with psychometric principles to help assessment…

  3. NASA combines two offices

    NASA Astrophysics Data System (ADS)

    The National Aeronautics and Space Administration has completed plans for combining its Office of Space Science and its Office of Space and Terrestrial Applications. The new organization was effective December 3.The new Office of Space Science and Applications will retain the programs and responsibilities of the two program offices with the exception of the Technology Utilization Program, which has been transferred to the Government/Industry Affairs Division of the Office of External Relations.

  4. Who Needs Learning Theory Anyway?

    ERIC Educational Resources Information Center

    Zemke, Ron

    2002-01-01

    Looks at a variety of learning theories: andragogy, behaviorism, cognitivism, conditions of learning, Gestalt, and social learning. Addresses the difficulty of selecting an appropriate theory for training. (JOW)

  5. Relating theories via renormalization

    NASA Astrophysics Data System (ADS)

    Kadanoff, Leo P.

    2013-02-01

    The renormalization method is specifically aimed at connecting theories describing physical processes at different length scales and thereby connecting different theories in the physical sciences. The renormalization method used today is the outgrowth of 150 years of scientific study of thermal physics and phase transitions. Different phases of matter show qualitatively different behaviors separated by abrupt phase transitions. These qualitative differences seem to be present in experimentally observed condensed-matter systems. However, the "extended singularity theorem" in statistical mechanics shows that sharp changes can only occur in infinitely large systems. Abrupt changes from one phase to another are signaled by fluctuations that show correlation over infinitely long distances, and are measured by correlation functions that show algebraic decay as well as various kinds of singularities and infinities in thermodynamic derivatives and in measured system parameters. Renormalization methods were first developed in field theory to get around difficulties caused by apparent divergences at both small and large scales. However, no renormalization gives a fully satisfactory formulation of field theory. The renormalization (semi-)group theory of phase transitions was put together by Kenneth G. Wilson in 1971 based upon ideas of scaling and universality developed earlier in the context of phase transitions and of couplings dependent upon spatial scale coming from field theory. Correlations among regions with fluctuations in their order underlie renormalization ideas. Wilson's theory is the first approach to phase transitions to agree with the extended singularity theorem. Some of the history of the study of these correlations and singularities is recounted, along with the history of renormalization and related concepts of scaling and universality. Applications, particularly to condensed-matter physics and particle physics, are summarized. This note is partially a

  6. A Combined Preconditioning Strategy for Nonsymmetric Systems

    SciTech Connect

    de Dios, B. Ayuso; Barker, A. T.; Vassilevski, P. S.

    2014-11-04

    Here, we present and analyze a class of nonsymmetric preconditioners within a normal (weighted least-squares) matrix form for use in GMRES to solve nonsymmetric matrix problems that typically arise in finite element discretizations. An example of the additive Schwarz method applied to nonsymmetric but definite matrices is presented for which the abstract assumptions are verified. Variable preconditioner, which combines the original nonsymmetric one and a weighted least-squares version of it, and it is shown to be convergent and provides a viable strategy for using nonsymmetric preconditioners in practice. Numerical results are included to assess the theory and the performance of the proposed preconditioners.

  7. Generalized teleparallel theory

    NASA Astrophysics Data System (ADS)

    Junior, Ednaldo L. B.; Rodrigues, Manuel E.

    2016-07-01

    We construct a theory in which the gravitational interaction is described only by torsion, but that generalizes the teleparallel theory still keeping the invariance of local Lorentz transformations in one particular case. We show that our theory falls, in a certain limit of a real parameter, under f(bar{R}) gravity or, in another limit of the same real parameter, under modified f( T) gravity; on interpolating between these two theories it still can fall under several other theories. We explicitly show the equivalence with f(bar{R}) gravity for the cases of a Friedmann-Lemaître-Robertson-Walker flat metric for diagonal tetrads, and a metric with spherical symmetry for diagonal and non-diagonal tetrads. We study four applications, one in the reconstruction of the de Sitter universe cosmological model, for obtaining a static spherically symmetric solution of de Sitter type for a perfect fluid, for evolution of the state parameter ω _{DE}, and for the thermodynamics of the apparent horizon.

  8. Beyond generalized Proca theories

    NASA Astrophysics Data System (ADS)

    Heisenberg, Lavinia; Kase, Ryotaro; Tsujikawa, Shinji

    2016-09-01

    We consider higher-order derivative interactions beyond second-order generalized Proca theories that propagate only the three desired polarizations of a massive vector field besides the two tensor polarizations from gravity. These new interactions follow the similar construction criteria to those arising in the extension of scalar-tensor Horndeski theories to Gleyzes-Langlois-Piazza-Vernizzi (GLPV) theories. On the isotropic cosmological background, we show the existence of a constraint with a vanishing Hamiltonian that removes the would-be Ostrogradski ghost. We study the behavior of linear perturbations on top of the isotropic cosmological background in the presence of a matter perfect fluid and find the same number of propagating degrees of freedom as in generalized Proca theories (two tensor polarizations, two transverse vector modes, and two scalar modes). Moreover, we obtain the conditions for the avoidance of ghosts and Laplacian instabilities of tensor, vector, and scalar perturbations. We observe key differences in the scalar sound speed, which is mixed with the matter sound speed outside the domain of generalized Proca theories.

  9. Finite quantum gauge theories

    NASA Astrophysics Data System (ADS)

    Modesto, Leonardo; Piva, Marco; Rachwał, Lesław

    2016-07-01

    We explicitly compute the one-loop exact beta function for a nonlocal extension of the standard gauge theory, in particular, Yang-Mills and QED. The theory, made of a weakly nonlocal kinetic term and a local potential of the gauge field, is unitary (ghost-free) and perturbatively super-renormalizable. Moreover, in the action we can always choose the potential (consisting of one "killer operator") to make zero the beta function of the running gauge coupling constant. The outcome is a UV finite theory for any gauge interaction. Our calculations are done in D =4 , but the results can be generalized to even or odd spacetime dimensions. We compute the contribution to the beta function from two different killer operators by using two independent techniques, namely, the Feynman diagrams and the Barvinsky-Vilkovisky traces. By making the theories finite, we are able to solve also the Landau pole problems, in particular, in QED. Without any potential, the beta function of the one-loop super-renormalizable theory shows a universal Landau pole in the running coupling constant in the ultraviolet regime (UV), regardless of the specific higher-derivative structure. However, the dressed propagator shows neither the Landau pole in the UV nor the singularities in the infrared regime (IR).

  10. Physics as Information Theory

    SciTech Connect

    D'Ariano, Giacomo Mauro

    2010-10-20

    The experience from Quantum Information of the last twenty years has lead theorists to look at Quantum Theory and the whole of Physics from a different angle. A new information-theoretic paradigm is emerging, long time ago prophesied by John Archibald Wheeler with his popular coinage 'It from bit'. Theoretical groups are now addressing the problem of deriving Quantum Theory from informational principles, and similar lines are investigated in new approaches to Quantum Gravity. In my talk I will review some recent advances on these lines. The general idea synthesizing the new paradigm is that there is only Quantum Theory (without quantization rules): the whole Physics--including space-time and relativity--is emergent from quantum-information processing. And, since Quantum Theory itself is made with purely informational principles, the whole Physics must be reformulated in information-theoretical terms. The review is divided into the following parts: (a) The informational axiomatization of Quantum Theory; (b) How space-time and relativistic covariance emerge from the quantum computation; (c) What is the information-theoretical meaning of inertial mass and Planck constant, and how the quantum field emerges; (d) Observational consequences: mass-dependent refraction index of vacuum. I then conclude with some possible future research lines.

  11. Reinventing Grounded Theory: Some Questions about Theory, Ground and Discovery

    ERIC Educational Resources Information Center

    Thomas, Gary; James, David

    2006-01-01

    Grounded theory's popularity persists after three decades of broad-ranging critique. In this article three problematic notions are discussed--"theory," "ground" and "discovery"--which linger in the continuing use and development of grounded theory procedures. It is argued that far from providing the epistemic security promised by grounded theory,…

  12. Reader Theories, Cognitive Theories and Educational Media Research.

    ERIC Educational Resources Information Center

    Becker, Ann

    This paper is the introduction to an inquiry into the relationship of post-structural reader theories to cognitive theories in the study of educational media. Basic concepts in reader and cognitive theories are defined, including the notions of "meaning" and "learners." Similarities and differences in the theories are described. It is suggested…

  13. Application of Information Integration Theory to Methodology of Theory Development.

    ERIC Educational Resources Information Center

    Shanteau, James

    Information integration theory (IIT) seeks to develop a unified theory of judgment and behavior. This theory provides a conceptual framework that has been applied to a variety of research areas including personality impression formation and decision making. In these applications information integration theory has helped to resolve methodological…

  14. Einstein's Theory Fights off Challengers

    NASA Astrophysics Data System (ADS)

    2010-04-01

    Two new and independent studies have put Einstein's General Theory of Relativity to the test like never before. These results, made using NASA's Chandra X-ray Observatory, show Einstein's theory is still the best game in town. Each team of scientists took advantage of extensive Chandra observations of galaxy clusters, the largest objects in the Universe bound together by gravity. One result undercuts a rival gravity model to General Relativity, while the other shows that Einstein's theory works over a vast range of times and distances across the cosmos. The first finding significantly weakens a competitor to General Relativity known as "f(R) gravity". "If General Relativity were the heavyweight boxing champion, this other theory was hoping to be the upstart contender," said Fabian Schmidt of the California Institute of Technology in Pasadena, who led the study. "Our work shows that the chances of its upsetting the champ are very slim." In recent years, physicists have turned their attention to competing theories to General Relativity as a possible explanation for the accelerated expansion of the universe. Currently, the most popular explanation for the acceleration is the so-called cosmological constant, which can be understood as energy that exists in empty space. This energy is referred to as dark energy to emphasize that it cannot be directly detected. In the f(R) theory, the cosmic acceleration comes not from an exotic form of energy but from a modification of the gravitational force. The modified force also affects the rate at which small enhancements of matter can grow over the eons to become massive clusters of galaxies, opening up the possibility of a sensitive test of the theory. Schmidt and colleagues used mass estimates of 49 galaxy clusters in the local universe from Chandra observations, and compared them with theoretical model predictions and studies of supernovas, the cosmic microwave background, and the large-scale distribution of galaxies. They

  15. Combining modules for movement.

    PubMed

    Bizzi, E; Cheung, V C K; d'Avella, A; Saltiel, P; Tresch, M

    2008-01-01

    We review experiments supporting the hypothesis that the vertebrate motor system produces movements by combining a small number of units of motor output. Using a variety of approaches such as microstimulation of the spinal cord, NMDA iontophoresis, and an examination of natural behaviors in intact and deafferented animals we have provided evidence for a modular organization of the spinal cord. A module is a functional unit in the spinal cord that generates a specific motor output by imposing a specific pattern of muscle activation. Such an organization might help to simplify the production of movements by reducing the degrees of freedom that need to be specified.

  16. Astronomy and political theory

    NASA Astrophysics Data System (ADS)

    Campion, Nicholas

    2011-06-01

    This paper will argue that astronomical models have long been applied to political theory, from the use of the Sun as a symbol of the emperor in Rome to the application of Copernican theory to the needs of absolute monarchy. We will begin with consideration of astral divination (the use of astronomy to ascertain divine intentions) in the ancient Near East. Particular attention will be paid to the use of Newton's discovery that the universe operates according to a single set of laws in order to support concepts of political quality and eighteenth century Natural Rights theory. We will conclude with consideration of arguments that the discovery of the expanding, multi-galaxy universe, stimulated political uncertainty in the 1930s, and that photographs of the Earth from Apollo spacecraft encouraged concepts of the `global village'.

  17. Research in particle theory

    SciTech Connect

    Mansouri, F.; Suranyi, P; Wijewardhana, L.C.R.

    1991-10-01

    In the test particle approximation, the scattering amplitude for two-particle scattering in (2+1)-dimensional Chern-Simons-Witten gravity and supergravity was computed and compared to the corresponding metric solutions. The formalism was then extended to the exact gauge theoretic treatment of the two-particle scattering problem and compared to 't Hooft's results from the metric approach. We have studied dynamical symmetry breaking in 2+1 dimensional field theories. We have analyzed strong Extended Technicolor (ETC) models where the ETC coupling is close to a critical value. There are effective scalar fields in each of the theories. We have worked our how such scalar particles can be produced and how they decay. The {phi}{sup 4} field theory was investigated in the Schrodinger representation. The critical behavior was extracted in an arbitrary number of dimensions in second order of a systematic truncation approximation. The correlation exponent agrees with known values within a few percent.

  18. Density perturbation theory

    SciTech Connect

    Palenik, Mark C.; Dunlap, Brett I.

    2015-07-28

    Despite the fundamental importance of electron density in density functional theory, perturbations are still usually dealt with using Hartree-Fock-like orbital equations known as coupled-perturbed Kohn-Sham (CPKS). As an alternative, we develop a perturbation theory that solves for the perturbed density directly, removing the need for CPKS. This replaces CPKS with a true Hohenberg-Kohn density perturbation theory. In CPKS, the perturbed density is found in the basis of products of occupied and virtual orbitals, which becomes ever more over-complete as the size of the orbital basis set increases. In our method, the perturbation to the density is expanded in terms of a series of density basis functions and found directly. It is possible to solve for the density in such a way that it makes the total energy stationary even if the density basis is incomplete.

  19. Popper and nursing theory.

    PubMed

    Allmark, Peter

    2003-04-01

    Science seems to develop by inducing new knowledge from observation. However, it is hard to find a rational justification for induction. Popper offers one attempt to resolve this problem. Nursing theorists have tended to ignore or reject Popper, often on the false belief that he is a logical positivist (and hence hostile to qualitative research). Logical positivism claims that meaningful sentences containing any empirical content should ultimately be reducible to simple, observation statements. Popper refutes positivism by showing that there are no such simple statements. He is not a positivist. For Popper, the scientist begins with problems and puts forward trial solutions. These are subjected to rigorous testing aimed at falsifying them. A new theoretical position is then reached in which the scientist knows either that the trial solutions are false or that they have not yet been falsified. Science is characterized by the fact that it tests its ideas through attempted falsification. Non-science tests its ideas through attempted refutation. Nursing theory is a mixture of science and non-science. Popper's method requires rigorous testing of theory in both realms. As such, some nursing theory should be discarded. Popper's view faces at least two important criticisms. One is that a scientist can always reject an apparent falsification by instead altering some auxiliary hypothesis (e.g. denying the accuracy of the falsifying observation). Popper can deal with this argument by saying that defence of a theory in this way will eventually break down if the theory is false. The second criticism is that Popper's method does ultimately draw upon induction. This criticism is true, but his method can be usefully adapted. An adapted from of Popper's philosophy of science provides a good basis for nursing theory. PMID:14498963

  20. Research in particle theory

    SciTech Connect

    Mansouri, F.; Suranyi, P.; Wijewardhana, L.C.R.

    1992-10-01

    Dynamics of 2+1 dimensional gravity is analyzed by coupling matter to Chern Simons Witten action in two ways and obtaining the exact gravity Hamiltonian for each case. 't Hoot's Hamiltonian is obtained as an approximation. The notion of space-time emerges in the very end as a broken phase of the gauge theory. We have studied the patterns of discrete and continuous symmetry breaking in 2+1 dimensional field theories. We formulate our analysis in terms of effective composite scalar field theories. Point-like sources in the Chern-Simons theory of gravity in 2+1 dimensions are described by their Poincare' charges. We have obtained exact solutions of the constraints of Chern-Simons theory with an arbitrary number of isolated point sources in relative motion. We then showed how the space-time metric is constructed. A reorganized perturbation expansion with a propagator of soft infrared behavior has been used to study the critical behavior of the mass gap. The condition of relativistic covariance fixes the form of the soft propagator. Approximants to the correlation critical exponent were obtained in two loop order for the two and three dimensional theories. We proposed a new model of QED exhibiting two phases and a Majorana mass spectrum of single particle states. The model has a new source of coupling constant renormalization which opposes screening and suggests the model may confine. Assuming that the bound states of e{sup +}e{sup {minus}} essentially obey a Majorana spectrum, we obtained a consistent fit of the GSI peaks as well as predicting new peaks and their spin assignments.

  1. Theoretical-experimental correlation for buckling of composite cylinders under combined compression and torsion

    NASA Technical Reports Server (NTRS)

    Herakovich, C. T.

    1978-01-01

    Comparison between theory and experiment for buckling of laminated graphite-epoxy and boron-epoxy cylinders under combined compression and torsion are presented. The experimental results are compared to a theory by Wu. It is shown that there is excellent agreement between theory and experiment for pure torsional loading (positive and negative), experimental buckling loads for pure compression are well below the predicted values, and good correlation is exhibited between theory and experiment for buckling under combined loading when compared in the form of normalized buckling interaction diagrams in axial-torsional load space.

  2. Splitting a default theory

    SciTech Connect

    Turner, H.

    1996-12-31

    This paper presents mathematical results that can sometimes be used to simplify the task of reasoning about a default theory, by {open_quotes}splitting it into parts.{close_quotes} These so-called Splitting Theorems for default logic are related in spirit to {open_quotes}partial evaluation{close_quotes} in logic programming, in which results obtained from one part of a program are used to simplify the remainder of the program. In this paper we focus primarily on the statement and proof of the Splitting Theorems for default logic. We illustrate the usefulness of the results by applying them to an example default theory for commonsense reasoning about action.

  3. Kinetic theory viscosity

    NASA Astrophysics Data System (ADS)

    Clarke, C. J.; Pringle, J. E.

    2004-07-01

    We show how the viscous evolution of Keplerian accretion discs can be understood in terms of simple kinetic theory. Although standard physics texts give a simple derivation of momentum transfer in a linear shear flow using kinetic theory, many authors, as detailed by Hayashi & Matsuda, have had difficulties applying the same considerations to a circular shear flow. We show here how this may be done, and note that the essential ingredients are to take proper account of, first, isotropy locally in the frame of the fluid and, secondly, the geometry of the mean flow.

  4. The electroweak theory

    SciTech Connect

    Chris Quigg

    2001-08-10

    After a short essay on the current state of particle physics, the author reviews the antecedents of the modern picture of the weak and electromagnetic interactions and then undertakes a brief survey of the SU(2){sub L} {circle_times} U(1){sub Y} electroweak theory. The authors reviews the features of electroweak phenomenology at tree level and beyond, presents an introduction to the Higgs boson and the 1-TeV scale, and examines arguments for enlarging the electroweak theory. The author concludes with a brief look at low-scale gravity.

  5. Management theory and applications.

    PubMed

    Fallon, L F

    2001-01-01

    Management is critical as an organization pursues its mission. There are many theories of management, but all agree that an effective organizational structure can facilitate the operation of a company. The author describes the typical functional areas found in most organizations (finance, operations, marketing, information systems, legal, and human resources); examines how the organization of tasks and people are inter-linked; and shows that administrators who have a working knowledge of management theory tend to be effective in the performance of their jobs. PMID:11401785

  6. Sequestering in String Theory

    SciTech Connect

    Kachru, Shamit; McAllister, Liam; Sundrum, Raman

    2007-04-04

    We study sequestering, a prerequisite for flavor-blind supersymmetry breaking in several high-scale mediation mechanisms, in compactifications of type IIB string theory. We find that although sequestering is typically absent in unwarped backgrounds, strongly warped compactifications do readily sequester. The AdS/CFT dual description in terms of conformal sequestering plays an important role in our analysis, and we establish how sequestering works both on the gravity side and on the gauge theory side. We pay special attention to subtle compactification effects that can disrupt sequestering. Our result is a step toward realizing an appealing pattern of soft terms in a KKLT compactification.

  7. Salinas : theory manual.

    SciTech Connect

    Walsh, Timothy Francis; Reese, Garth M.; Bhardwaj, Manoj Kumar

    2004-08-01

    This manual describes the theory behind many of the constructs in Salinas. For a more detailed description of how to use Salinas , we refer the reader to Salinas, User's Notes. Many of the constructs in Salinas are pulled directly from published material. Where possible, these materials are referenced herein. However, certain functions in Salinas are specific to our implementation. We try to be far more complete in those areas. The theory manual was developed from several sources including general notes, a programer-notes manual, the user's notes and of course the material in the open literature.

  8. Holographic effective field theories

    NASA Astrophysics Data System (ADS)

    Martucci, Luca; Zaffaroni, Alberto

    2016-06-01

    We derive the four-dimensional low-energy effective field theory governing the moduli space of strongly coupled superconformal quiver gauge theories associated with D3-branes at Calabi-Yau conical singularities in the holographic regime of validity. We use the dual supergravity description provided by warped resolved conical geometries with mobile D3-branes. Information on the baryonic directions of the moduli space is also obtained by using wrapped Euclidean D3-branes. We illustrate our general results by discussing in detail their application to the Klebanov-Witten model.

  9. Many body theory program

    SciTech Connect

    Balatsky, A.V.; Scalapino, D.; Wilkins, J.; Pines, D.; Bedell, K.; Schrieffer, J.R.; Fisk, Z.

    1998-12-01

    This is the final report of a two-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The authors have obtained a description of symmetry of the order parameter and pairing state in high-Tc superconductors. They developed a theory of ferromagnetic instability of Fermi-liquid. They have conducted an experimental investigation of the intermetallic compounds and Zintl-type compound. They investigated the properties of Cu-0 ladders. They have developed the theory of liftshitz tails in superconductors. They have conducted a number of summer workshops.

  10. Theory-Based Stakeholder Evaluation

    ERIC Educational Resources Information Center

    Hansen, Morten Balle; Vedung, Evert

    2010-01-01

    This article introduces a new approach to program theory evaluation called theory-based stakeholder evaluation or the TSE model for short. Most theory-based approaches are program theory driven and some are stakeholder oriented as well. Practically, all of the latter fuse the program perceptions of the various stakeholder groups into one unitary…

  11. A new theory of gravity

    NASA Technical Reports Server (NTRS)

    Ni, W.

    1972-01-01

    A new relativistic theory of gravity is presented. This theory agrees with all experiments to date. It is a metric theory, it is Lagrangian-based, and it possesses a preferred frame with conformally-flat space slices. With an appropriate choice of certain adjustable functions and parameters, this theory possesses precisely the same post-Newtonian limit as general relativity.

  12. Theory of Modes and Impulses

    ERIC Educational Resources Information Center

    Apsche, Jack A.

    2005-01-01

    In his work on the Theory of Modes, Beck (1996) suggested that there were flaws with his cognitive theory. He suggested that though there are shortcomings to his cognitive theory, there were not similar shortcomings to the practice of Cognitive Therapy. The author suggests that if there are shortcomings to cognitive theory the same shortcomings…

  13. Edifying Theory: Serving the Good.

    ERIC Educational Resources Information Center

    Manen, Max van

    1982-01-01

    This article, concerning the importance of and need for educational theory, elucidates the etymology of the word "theory," describes the importance of ethnomethodology to educational principles, and views the concerns of epistemology to curriculum theory. The question "What is the good of theory?" is debated in relation to the actual benefit of…

  14. Question 6: Coevolution Theory of the Genetic Code: A Proven Theory

    NASA Astrophysics Data System (ADS)

    Wong, Jeffrey Tze-Fei

    2007-10-01

    The coevolution theory proposes that primordial proteins consisted only of those amino acids readily obtainable from the prebiotic environment, representing about half the twenty encoded amino acids of today, and the missing amino acids entered the system as the code expanded along with pathways of amino acid biosynthesis. The isolation of genetic code mutants, and the antiquity of pretran synthesis revealed by the comparative genomics of tRNAs and aminoacyl-tRNA synthetases, have combined to provide a rigorous proof of the four fundamental tenets of the theory, thus solving the riddle of the structure of the universal genetic code.

  15. AdS/CFT and Light-Front Holography: A Theory of Strong Interactions

    SciTech Connect

    Brodsky, Stanley J.; Teramond, Guy F.de; /Costa Rica U.

    2009-02-23

    Recent developments in the theory of strong interactions are discussed in the framework of the AdS/CFT duality between string theories of gravity in a higher dimension Anti-de Sitter space and conformal quantum field theories in physical space-time. This novel theoretical approach, combined with 'light-front holography', leads to new insights into the quark and gluon structure of hadrons and a viable first approximation to quantum chromodynamics, the fundamental theory of the strong and nuclear interactions.

  16. Evolutionary theory and teleology.

    PubMed

    O'Grady, R T

    1984-04-21

    The order within and among living systems can be explained rationally by postulating a process of descent with modification, effected by factors which are extrinsic or intrinsic to the organisms. Because at the time Darwin proposed his theory of evolution there was no concept of intrinsic factors which could evolve, he postulated a process of extrinsic effects--natural selection. Biological order was thus seen as an imposed, rather than an emergent, property. Evolutionary change was seen as being determined by the functional efficiency (adaptedness) of the organism in its environment, rather than by spontaneous changes in intrinsically generated organizing factors. The initial incompleteness of Darwin's explanatory model, and the axiomatization of its postulates in neo-Darwinism, has resulted in a theory of functionalism, rather than structuralism. As such, it introduces an unnecessary teleology which confounds evolutionary studies and reduces the usefulness of the theory. This problem cannot be detected from within the neo-Darwinian paradigm because the different levels of end-directed activity--teleomatic, teleonomic, and teleological--are not recognized. They are, in fact, considered to influence one another. The theory of nonequilibrium evolution avoids these problems by returning to the basic principles of biological order and developing a structuralist explanation of intrinsically generated change. Extrinsic factors may affect the resultant evolutionary pattern, but they are neither necessary nor sufficient for evolution to occur.

  17. Personality Theory and TESOL

    ERIC Educational Resources Information Center

    Al Shalabi, M. Fadi; Salmani Nodoushan, Mohammad Ali

    2009-01-01

    In this paper, it is argued, based on evidence from psychological literature, that there are three major approaches to the study of personality, namely (1) situationism, (2) interactionism, and (3) constructivism. It is also noticed that these approaches have resulted in the emergence of three major types of personality theories: (i) type…

  18. Children's Theories of Motivation

    ERIC Educational Resources Information Center

    Gurland, Suzanne T.; Glowacky, Victoria C.

    2011-01-01

    To investigate children's theories of motivation, we asked 166 children (8-12 years of age) to rate the effect of various motivational strategies on task interest, over the short and long terms, in activities described as appealing or unappealing. Children viewed the rewards strategy as resulting in greatest interest except when implemented over…

  19. ADVANCES IN IMPEDANCE THEORY

    SciTech Connect

    Stupakov, G.; /SLAC

    2009-06-05

    We review recent progress in the following areas of the impedance theory: calculation of impedance of tapers and small angle collimators; optical approximation and parabolic equation for the high-frequency impedance; impedance due to resistive inserts in a perfectly conducting pipe.

  20. Personality Theory and Psychotherapy

    ERIC Educational Resources Information Center

    Fagan, Joen; And Others

    1974-01-01

    This group of articles discusses various aspects of Gestalt Therapy including its major contributions, role in psychotherapy, and contributions of Gestalt psychology in general. There is some discussion of the philosophical background of Gestalt therapy along with Gestalt theory of emotion. A case study and an annotated bibliography are included…

  1. Generalizability Theory [Book Review].

    ERIC Educational Resources Information Center

    Kane, Michael

    2003-01-01

    This book presents a comprehensive overview of univariate and multivariate generalizability theory, a psychometric model that provides a powerful approach to the analysis of errors of measurement through the use of random-effects and mixed-model analysis of variance. (SLD)

  2. Postmodern Test Theory

    ERIC Educational Resources Information Center

    Mislevy, Robert J.

    2014-01-01

    Background/Context: This article explains the idea of a neopragmatic postmodernist test theory and offers some thoughts about what changing notions concerning the nature of and meanings assigned to knowledge imply for educational assessment, present and future. Purpose: Advances in the learning sciences--particularly situative and sociocognitive…

  3. Intelligence: Theories and Testing.

    ERIC Educational Resources Information Center

    Papanastasiou, Elena C.

    This paper reviews what is known about intelligence and the use of intelligence tests. Environmental and hereditary factors that affect performance on intelligence tests are reviewed, along with various theories that have been proposed about the basis of intelligence. Intelligence tests do not test intelligence per se but make inferences about a…

  4. AP Music Theory Applied

    ERIC Educational Resources Information Center

    Spieker, Matthew H.

    2016-01-01

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

  5. Variational transition state theory

    SciTech Connect

    Truhlar, D.G.

    1993-12-01

    This research program involves the development of variational transition state theory (VTST) and semiclassical tunneling methods for the calculation of gas-phase reaction rates and selected applications. The applications are selected for their fundamental interest and/or their relevance to combustion.

  6. New Theory of Flight

    NASA Astrophysics Data System (ADS)

    Hoffman, Johan; Jansson, Johan; Johnson, Claes

    2016-06-01

    We present a new mathematical theory explaining the fluid mechanics of subsonic flight, which is fundamentally different from the existing boundary layer-circulation theory by Prandtl-Kutta-Zhukovsky formed 100 year ago. The new theory is based on our new resolution of d'Alembert's paradox showing that slightly viscous bluff body flow can be viewed as zero-drag/lift potential flow modified by 3d rotational slip separation arising from a specific separation instability of potential flow, into turbulent flow with nonzero drag/lift. For a wing this separation mechanism maintains the large lift of potential flow generated at the leading edge at the price of small drag, resulting in a lift to drag quotient of size 15-20 for a small propeller plane at cruising speed with Reynolds number {Re≈ 107} and a jumbojet at take-off and landing with {Re≈ 108} , which allows flight at affordable power. The new mathematical theory is supported by computed turbulent solutions of the Navier-Stokes equations with a slip boundary condition as a model of observed small skin friction of a turbulent boundary layer always arising for {Re > 106} , in close accordance with experimental observations over the entire range of angle of attacks including stall using a few millions of mesh points for a full wing-body configuration.

  7. Game theory of mind.

    PubMed

    Yoshida, Wako; Dolan, Ray J; Friston, Karl J

    2008-12-01

    This paper introduces a model of 'theory of mind', namely, how we represent the intentions and goals of others to optimise our mutual interactions. We draw on ideas from optimum control and game theory to provide a 'game theory of mind'. First, we consider the representations of goals in terms of value functions that are prescribed by utility or rewards. Critically, the joint value functions and ensuing behaviour are optimised recursively, under the assumption that I represent your value function, your representation of mine, your representation of my representation of yours, and so on ad infinitum. However, if we assume that the degree of recursion is bounded, then players need to estimate the opponent's degree of recursion (i.e., sophistication) to respond optimally. This induces a problem of inferring the opponent's sophistication, given behavioural exchanges. We show it is possible to deduce whether players make inferences about each other and quantify their sophistication on the basis of choices in sequential games. This rests on comparing generative models of choices with, and without, inference. Model comparison is demonstrated using simulated and real data from a 'stag-hunt'. Finally, we note that exactly the same sophisticated behaviour can be achieved by optimising the utility function itself (through prosocial utility), producing unsophisticated but apparently altruistic agents. This may be relevant ethologically in hierarchal game theory and coevolution.

  8. Durkheim's Theory of Anomie

    ERIC Educational Resources Information Center

    Marks, Stephen R.

    1974-01-01

    Durkheim's theory of anomie is traced and argued to be a major development that followed the publication of "Suicide." Recognition of anomie as a macrosociological problem rendered it insoluble by Durkeheim's practical-humanistic orientation. In this connection his remedial proposals -- occupational, political, education, and "creation and…

  9. (Mathematics and string theory)

    SciTech Connect

    Not Available

    1992-01-01

    Over the past year our research activities concentrated around: (1) non-commutative differential geometry and its connections with quantum physics and (2) 2-dimensional(super) conformal quantum field theories and related non-linear {sigma}-models. This paper discusses these topics.

  10. Literary Theory: A Pedagogy.

    ERIC Educational Resources Information Center

    Bacon, Roger Lee

    This dissertation dealt with the preparation, designing, teaching, and evaluation of a course in literary theory. The course examined the following areas of literary study: definition, perception, description, explication, interpretation, and evaluation. It is centered on the following theses: (1) in literary pursuits criticism is teaching and…

  11. Theory of orthodontic motions

    NASA Technical Reports Server (NTRS)

    Pepe, S.; Pepe, W. D.; Strauss, A. M.

    1976-01-01

    A general theory of orthodontic motion is developed that can be applied to determine the forces necessary to induce a given tooth to move to the predetermined desirable position. It is assumed that the natural (nonorthodontic) forces may be represented by a periodic function and the orthodontic forces may be superimposed upon the natural forces. A simple expression is derived for the applied stress.

  12. Benchmarking nuclear fission theory

    DOE PAGESBeta

    Bertsch, G. F.; Loveland, W.; Nazarewicz, W.; Talou, P.

    2015-05-14

    We suggest a small set of fission observables to be used as test cases for validation of theoretical calculations. Thus, the purpose is to provide common data to facilitate the comparison of different fission theories and models. The proposed observables are chosen from fission barriers, spontaneous fission lifetimes, fission yield characteristics, and fission isomer excitation energies.

  13. Intuitive Test Theory

    ERIC Educational Resources Information Center

    Braun, Henry I.; Mislevy, Robert

    2005-01-01

    Many of us have an intuitive understanding of physics that works surprisingly well to guide everyday action, but we would not attempt to send a rocket to the moon with it. Unfortunately, the authors argue, our policy makers are not as cautious when it comes to basing our school accountability system on intuitive test theory. Intuitive physics…

  14. Informed Grounded Theory

    ERIC Educational Resources Information Center

    Thornberg, Robert

    2012-01-01

    There is a widespread idea that in grounded theory (GT) research, the researcher has to delay the literature review until the end of the analysis to avoid contamination--a dictum that might turn educational researchers away from GT. Nevertheless, in this article the author (a) problematizes the dictum of delaying a literature review in classic…

  15. Improved equivalent source theory.

    PubMed

    Umul, Yusuf Z

    2009-08-01

    The equivalent source theorem, which is an important technique in the study of radiation and scattering by apertures, is improved by using the two axioms of the modified theory of physical optics. The method is applied to the problem of radiation of electromagnetic waves by a parallel plate waveguide. The results are investigated numerically.

  16. Quantum theory of friction

    SciTech Connect

    Barnett, Stephen M.; Cresser, James D.

    2005-08-15

    We present a Markovian quantum theory of friction. Our approach is based on the idea that collisions between a Brownian particle and single molecules of the surrounding medium constitute, as far as the particle is concerned, instantaneous simultaneous measurements of its position and momentum.

  17. William James's Moral Theory

    ERIC Educational Resources Information Center

    Cooper, Wesley

    2003-01-01

    James's moral theory, primarily as set out in "The Moral Philosopher and the Moral Life" (in his "The Will To Believe" (1897)), is presented here as having a two-level structure, an empirical or historical level where progress toward greater moral inclusiveness is central, and a metaphysical or end-of-history level--James's "kingdom of…

  18. Canonical field theory

    NASA Astrophysics Data System (ADS)

    You, Setthivoine

    2015-11-01

    A new canonical field theory has been developed to help interpret the interaction between plasma flows and magnetic fields. The theory augments the Lagrangian of general dynamical systems to rigourously demonstrate that canonical helicity transport is valid across single particle, kinetic and fluid regimes, on scales ranging from classical to general relativistic. The Lagrangian is augmented with two extra terms that represent the interaction between the motion of matter and electromagnetic fields. The dynamical equations can then be re-formulated as a canonical form of Maxwell's equations or a canonical form of Ohm's law valid across all non-quantum regimes. The field theory rigourously shows that helicity can be preserved in kinetic regimes and not only fluid regimes, that helicity transfer between species governs the formation of flows or magnetic fields, and that helicity changes little compared to total energy only if density gradients are shallow. The theory suggests a possible interpretation of particle energization partitioning during magnetic reconnection as canonical wave interactions. This work is supported by US DOE Grant DE-SC0010340.

  19. Apprentice Machine Theory Outline.

    ERIC Educational Resources Information Center

    Connecticut State Dept. of Education, Hartford. Div. of Vocational-Technical Schools.

    This volume contains outlines for 16 courses in machine theory that are designed for machine tool apprentices. Addressed in the individual course outlines are the following topics: basic concepts; lathes; milling machines; drills, saws, and shapers; heat treatment and metallurgy; grinders; quality control; hydraulics and pneumatics;…

  20. Sustaining Writing Theory

    ERIC Educational Resources Information Center

    Patrick, Amy M.

    2010-01-01

    This article examines ways in which the fundamentals of both writing studies and sustainability studies overlap and complement each other, ultimately moving toward a theory of writing that not only is sustainable, but that also sustains writing practice across a variety of areas. For example, in order to be sustainable, both writing and…

  1. Personality Theory and TESOL

    ERIC Educational Resources Information Center

    Al Shalabi, M. Fadi; Nodoushan, Mohammad Ali Salmani

    2009-01-01

    In this paper, it is argued, based on evidence from psychological literature, that there are three major approaches to the study of personality, namely (a) situationism, (b) interactionism, and (c) constructivism. It is also noticed that these approached have resulted in the emergence of three major types of personality theories: (1) type…

  2. Potential theory of radiation

    NASA Technical Reports Server (NTRS)

    Chiu, Huei-Huang

    1989-01-01

    A theoretical method is being developed by which the structure of a radiation field can be predicted by a radiation potential theory, similar to a classical potential theory. The introduction of a scalar potential is justified on the grounds that the spectral intensity vector is irrotational. The vector is also solenoidal in the limits of a radiation field in complete radiative equilibrium or in a vacuum. This method provides an exact, elliptic type equation that will upgrade the accuracy and the efficiency of the current CFD programs required for the prediction of radiation and flow fields. A number of interesting results emerge from the present study. First, a steady state radiation field exhibits an optically modulated inverse square law distribution character. Secondly, the unsteady radiation field is structured with two conjugate scalar potentials. Each is governed by a Klein-Gordon equation with a frictional force and a restoring force. This steady potential field structure and the propagation of radiation potentials are consistent with the well known results of classical electromagnetic theory. The extension of the radiation potential theory for spray combustion and hypersonic flow is also recommended.

  3. Refiguring Composition through Theory

    ERIC Educational Resources Information Center

    Lynch-Biniek, Amy

    2009-01-01

    In this dissertation, I argue that curricular choices in Composition are overdetermined by the academic labor system and its negative effect on the status of composition theory. Despite the growth of disciplinary knowledge, composition programs are still staffed largely with underpaid and under supported faculty and graduate students, many of whom…

  4. Nonlinear Theory and Breakdown

    NASA Technical Reports Server (NTRS)

    Smith, Frank

    2007-01-01

    The main points of recent theoretical and computational studies on boundary-layer transition and turbulence are to be highlighted. The work is based on high Reynolds numbers and attention is drawn to nonlinear interactions, breakdowns and scales. The research focuses in particular on truly nonlinear theories, i.e. those for which the mean-flow profile is completely altered from its original state. There appear to be three such theories dealing with unsteady nonlinear pressure-displacement interactions (I), with vortex/wave interactions (II), and with Euler-scale flows (III). Specific recent findings noted for these three, and in quantitative agreement with experiments, are the following. Nonlinear finite-time break-ups occur in I, leading to sublayer eruption and vortex formation; here the theory agrees with experiments (Nishioka) regarding the first spike. II gives rise to finite-distance blowup of displacement thickness, then interaction and break-up as above; this theory agrees with experiments (Klebanoff, Nishioka) on the formation of three-dimensional streets. III leads to the prediction of turbulent boundary-layer micro-scale, displacement-and stress-sublayer-thicknesses.

  5. What Is Theory?

    ERIC Educational Resources Information Center

    Stewart, Jim; Harte, Victoria; Sambrook, Sally

    2011-01-01

    Purpose: The aim of the paper is to examine the meaning and value of the notion of theory as a basis for other papers in the special issue which examine facets of theorising HRD. Design/methodology/approach: A small scale and targeted literature review was conducted which focused on writings in the philosophy and sociology of science in order to…

  6. Teaching Bohr Theory.

    ERIC Educational Resources Information Center

    Latimer, Colin J.

    1983-01-01

    Discusses some lesser known examples of atomic phenomena to illustrate to students that the old quantum theory in its simplest (Bohr) form is not an antiquity but can still make an important contribution to understanding such phenomena. Topics include hydrogenic/non-hydrogenic spectra and atoms in strong electric and magnetic fields. (Author/JN)

  7. Game Theory of Mind

    PubMed Central

    Yoshida, Wako; Dolan, Ray J.; Friston, Karl J.

    2008-01-01

    This paper introduces a model of ‘theory of mind’, namely, how we represent the intentions and goals of others to optimise our mutual interactions. We draw on ideas from optimum control and game theory to provide a ‘game theory of mind’. First, we consider the representations of goals in terms of value functions that are prescribed by utility or rewards. Critically, the joint value functions and ensuing behaviour are optimised recursively, under the assumption that I represent your value function, your representation of mine, your representation of my representation of yours, and so on ad infinitum. However, if we assume that the degree of recursion is bounded, then players need to estimate the opponent's degree of recursion (i.e., sophistication) to respond optimally. This induces a problem of inferring the opponent's sophistication, given behavioural exchanges. We show it is possible to deduce whether players make inferences about each other and quantify their sophistication on the basis of choices in sequential games. This rests on comparing generative models of choices with, and without, inference. Model comparison is demonstrated using simulated and real data from a ‘stag-hunt’. Finally, we note that exactly the same sophisticated behaviour can be achieved by optimising the utility function itself (through prosocial utility), producing unsophisticated but apparently altruistic agents. This may be relevant ethologically in hierarchal game theory and coevolution. PMID:19112488

  8. Extended conformal field theories

    NASA Astrophysics Data System (ADS)

    Taormina, Anne

    1990-08-01

    Some extended conformal field theories are briefly reviewed. They illustrate how non minimal models of the Virasoro algebra (c≥1) can become minimal with respect to a larger algebra. The accent is put on N-extended superconformal algebras, which are relevant in superstring compactification.

  9. Evolutionary Theory under Fire.

    ERIC Educational Resources Information Center

    Lewin, Roger

    1980-01-01

    Summarizes events of a conference on evolutionary biology in Chicago entitled: "Macroevolution." Reviews the theory of modern synthesis, a term used to explain Darwinism in terms of population biology and genetics. Issues presented at the conference are discussed in detail. (CS)

  10. Colloquium: Topological band theory

    NASA Astrophysics Data System (ADS)

    Bansil, A.; Lin, Hsin; Das, Tanmoy

    2016-04-01

    The first-principles band theory paradigm has been a key player not only in the process of discovering new classes of topologically interesting materials, but also for identifying salient characteristics of topological states, enabling direct and sharpened confrontation between theory and experiment. This review begins by discussing underpinnings of the topological band theory, which involve a layer of analysis and interpretation for assessing topological properties of band structures beyond the standard band theory construct. Methods for evaluating topological invariants are delineated, including crystals without inversion symmetry and interacting systems. The extent to which theoretically predicted properties and protections of topological states have been verified experimentally is discussed, including work on topological crystalline insulators, disorder and interaction driven topological insulators (TIs), topological superconductors, Weyl semimetal phases, and topological phase transitions. Successful strategies for new materials discovery process are outlined. A comprehensive survey of currently predicted 2D and 3D topological materials is provided. This includes binary, ternary, and quaternary compounds, transition metal and f -electron materials, Weyl and 3D Dirac semimetals, complex oxides, organometallics, skutterudites, and antiperovskites. Also included is the emerging area of 2D atomically thin films beyond graphene of various elements and their alloys, functional thin films, multilayer systems, and ultrathin films of 3D TIs, all of which hold exciting promise of wide-ranging applications. This Colloquium concludes by giving a perspective on research directions where further work will broadly benefit the topological materials field.

  11. From Practice to Theory.

    ERIC Educational Resources Information Center

    Langberg, Arnold

    1984-01-01

    Describes the individualized program of Mountain Open High School which at first coincidentally resembed Maurice Gibbons'"Walkabout" concept and was subsequently more consciously shaped by theory. Students move through three phases culminating in challenging independent projects of practical use. (MJL)

  12. Theory. [SITE 2002 Section].

    ERIC Educational Resources Information Center

    Christensen, Paula, Ed.

    This document contains the following papers on theory from the SITE (Society for Information Technology & Teacher Education) 2002 conference: (1) "The Emerging Ecological Contribution of Online Resources and Tools to K-12 Classrooms" (Therese Laferriere, Robert Bracewell, Alain Breuleux); (2) "Pedagogical Ethnotechnography: A Bifocal Lens To…

  13. Combining disparate data for decision making

    NASA Astrophysics Data System (ADS)

    Gettings, M. E.

    2010-12-01

    Combining information of disparate types from multiple data or model sources is a fundamental task in decision making theory. Procedures for combining and utilizing quantitative data with uncertainties are well-developed in several approaches, but methods for including qualitative and semi-quantitative data are much less so. Possibility theory offers an approach to treating all three data types in an objective and repeatable way. In decision making, biases are frequently present in several forms, including those arising from data quality, data spatial and temporal distribution, and the analyst's knowledge and beliefs as to which data or models are most important. The latter bias is particularly evident in the case of qualitative data and there are numerous examples of analysts feeling that a qualitative dataset is more relevant than a quantified one. Possibility theory and fuzzy logic now provide fairly general rules for quantifying qualitative and semi-quantitative data in ways that are repeatable and minimally biased. Once a set of quantified data and/or model layers is obtained, there are several methods of combining them to obtain insight useful in decision making. These include: various combinations of layers using formal fuzzy logic (for example, layer A and (layer B or layer C) but not layer D); connecting the layers with varying influence links in a Fuzzy Cognitive Map; and using the set of layers for the universe of discourse for agent based model simulations. One example of logical combinations that have proven useful is the definition of possible habitat for valley fever fungus (Coccidioides sp.) using variables such as soil type, altitude, aspect, moisture and temperature. A second example is the delineation of the lithology and possible mineralization of several areas beneath basin fill in southern Arizona. A Fuzzy Cognitive Map example is the impacts of development and operation of a hypothetical mine in an area adjacent to a city. In this model

  14. Combining Critical Reflection and Design Thinking to Develop Integrative Learners

    ERIC Educational Resources Information Center

    Welsh, M. Ann; Dehler, Gordon E.

    2013-01-01

    In this article, we argue for advancing grounded curricula, which explicitly link theory and pedagogy, and executing them in authentic and multidisciplinary settings as a means to facilitate student growth into integrative learners. We describe the development of a student-centered learning experience that combines elements of critical management…

  15. Stove-hearth combinations

    SciTech Connect

    Nesje, A.

    1980-08-26

    Stove-hearth combinations are described that are comprised of a combustion chamber having a pair of side walls supported on a base in opposing relation and joined by a rear wall. A cover or hood defines with the base and front edges of the side walls an opening to the chamber. Two doors are each hingedly associated with upper and lower pivot pins which when the door is in a closed position are disposed adjacent but outside a respective side wall front edge. Along upper and lower side edges of each side wall are formed parallel grooves adapted to be engaged slidably by the upper and lower pivot pins. As the door is opened from a stove to a hearth position the pivot pins are displaced along the grooves causing the door to be led gradually into a position along the outer side of its side wall.

  16. Combining environmental information.

    PubMed Central

    Piegorsch, W W

    1994-01-01

    Workshop proceedings and summary reports will appear in scientific periodicals and will also be available in various forms as technical reports from the NISS in Research Triangle Park, North Carolina. In particular, study papers from the workshop will be prepared that will serve as indicators of further research directions, as well as current summaries of the complex issue of combining environmental data. Potential applications and improvements in associated areas of scientific/statistical research include census sampling, geostatistics, and biological effect modeling. This workshop was an experiment in how to stimulate and foster research and collaborations across disciplinary lines. Its motivation derives, however, from ever-growing social, political, economic, and scientific needs; with such strong background, it is hoped that the workshop stimulus will be strong, compelling, and fruitful. Images p222-a PMID:7913438

  17. Newberry Combined Gravity 2016

    DOE Data Explorer

    Kelly Rose

    2016-01-22

    Newberry combined gravity from Zonge Int'l, processed for the EGS stimulation project at well 55-29. Includes data from both Davenport 2006 collection and for OSU/4D EGS monitoring 2012 collection. Locations are NAD83, UTM Zone 10 North, meters. Elevation is NAVD88. Gravity in milligals. Free air and observed gravity are included, along with simple Bouguer anomaly and terrain corrected Bouguer anomaly. SBA230 means simple Bouguer anomaly computed at 2.30 g/cc. CBA230 means terrain corrected Bouguer anomaly at 2.30 g/cc. This suite of densities are included (g/cc): 2.00, 2.10, 2.20, 2.30, 2.40, 2.50, 2.67.

  18. Theories of language acquisition.

    PubMed

    Vetter, H J; Howell, R W

    1971-03-01

    Prior to the advent of generative grammar, theoretical approaches to language development relied heavily upon the concepts ofdifferential reinforcement andimitation. Current studies of linguistic acquisition are largely dominated by the hypothesis that the child constructs his language on the basis of a primitive grammar which gradually evolves into a more complex grammar. This approach presupposes that the investigator does not impose his own grammatical rules on the utterances of the child; that the sound system of the child and the rules he employs to form sentences are to be described in their own terms, independently of the model provided by the adult linguistic community; and that there is a series of steps or stages through which the child passes on his way toward mastery of the adult grammar in his linguistic environment. This paper attempts to trace the development of human vocalization through prelinguistic stages to the development of what can be clearly recognized as language behavior, and then progresses to transitional phases in which the language of the child begins to approximate that of the adult model. In the view of the authors, the most challenging problems which confront theories of linguistic acquisition arise in seeking to account for structure of sound sequences, in the rules that enable the speaker to go from meaning to sound and which enable the listener to go from sound to meaning. The principal area of concern for the investigator, according to the authors, is the discovery of those rules at various stages of the learning process. The paper concludes with a return to the question of what constitutes an adequate theory of language ontogenesis. It is suggested that such a theory will have to be keyed to theories of cognitive development and will have to include and go beyond a theory which accounts for adult language competence and performance, since these represent only the terminal stage of linguistic ontogenesis.

  19. Contributions to the theory of incomplete tension bay

    NASA Technical Reports Server (NTRS)

    Schapitz, E

    1937-01-01

    The present report offers an approximate theory for the stress and deformation condition after buckling of the skin in reinforced panels and shells loaded in simple shear and compression and under combined stresses. The theory presents a unified scheme for stresses of these types. It is based upon the concept of a nonuniform stress distribution in the metal panel and its marked power of resistance against compressive stresses ("incomplete" tension bay).

  20. Children's strategic theory of mind.

    PubMed

    Sher, Itai; Koenig, Melissa; Rustichini, Aldo

    2014-09-16

    Human strategic interaction requires reasoning about other people's behavior and mental states, combined with an understanding of their incentives. However, the ontogenic development of strategic reasoning is not well understood: At what age do we show a capacity for sophisticated play in social interactions? Several lines of inquiry suggest an important role for recursive thinking (RT) and theory of mind (ToM), but these capacities leave out the strategic element. We posit a strategic theory of mind (SToM) integrating ToM and RT with reasoning about incentives of all players. We investigated SToM in 3- to 9-y-old children and adults in two games that represent prevalent aspects of social interaction. Children anticipate deceptive and competitive moves from the other player and play both games in a strategically sophisticated manner by 7 y of age. One game has a pure strategy Nash equilibrium: In this game, children achieve equilibrium play by the age of 7 y on the first move. In the other game, with a single mixed-strategy equilibrium, children's behavior moved toward the equilibrium with experience. These two results also correspond to two ways in which children's behavior resembles adult behavior in the same games. In both games, children's behavior becomes more strategically sophisticated with age on the first move. Beyond the age of 7 y, children begin to think about strategic interaction not myopically, but in a farsighted way, possibly with a view to cooperating and capitalizing on mutual gains in long-run relationships.

  1. Codimension-3 singularities and Yukawa couplings in F-theory

    NASA Astrophysics Data System (ADS)

    Hayashi, Hirotaka; Kawano, Teruhiko; Tatar, Radu; Watari, Taizan

    2009-12-01

    F-theory is one of the frameworks where all the Yukawa couplings of grand unified theories are generated and their computation is possible. The Yukawa couplings of charged matter multiplets are supposed to be generated around codimension-3 singularity points of a base complex 3-fold, and that has been confirmed for the simplest type of codimension-3 singularities in recent studies. However, the geometry of F-theory compactifications is much more complicated. For a generic F-theory compactification, such issues as flux configuration around the codimension-3 singularities, field-theory formulation of the local geometry and behavior of zero-mode wavefunctions have virtually never been addressed before. We address all these issues in this article, and further discuss nature of Yukawa couplings generated at such singularities. In order to calculate the Yukawa couplings of low-energy effective theory, however, the local descriptions of wavefunctions on complex surfaces and a global characterization of zero-modes over a complex curve have to be combined together. We found the relation between them by re-examining how chiral charged matters are characterized in F-theory compactification. An intrinsic definition of spectral surfaces in F-theory turns out to be the key concept. As a biproduct, we found a new way to understand the Heterotic-F theory duality, which improves the precision of existing duality map associated with codimension-3 singularities.

  2. Perspective of Postpartum Depression Theories: A Narrative Literature Review

    PubMed Central

    Abdollahi, Fatemeh; Lye, Munn-Sann; Zarghami, Mehran

    2016-01-01

    Postpartum depression is the most prevalent emotional problem during a women's lifespan. Untreated postpartum depression may lead to several consequences such as child, infant, fetal, and maternal effects. The main purpose of this article is to briefly describe different theoretical perspectives of postpartum depression. A literature search was conducted in Psych Info, PubMed, and Science Direct between 1950 and 2015. Additional articles and book chapters were referenced from these sources. Different theories were suggested for developing postpartum depression. Three theories, namely, biological, psychosocial, and evolutionary were discussed. One theory or combinations of psychosocial, biological, and evolutionary theories were considered for postpartum depression. The most important factor that makes clinicians’ choice of intervention is their theoretical perspectives. Healthcare providers and physicians should help women to make informed choices regarding their treatment based on related theories. PMID:27500126

  3. Perspective of Postpartum Depression Theories: A Narrative Literature Review.

    PubMed

    Abdollahi, Fatemeh; Lye, Munn-Sann; Zarghami, Mehran

    2016-06-01

    Postpartum depression is the most prevalent emotional problem during a women's lifespan. Untreated postpartum depression may lead to several consequences such as child, infant, fetal, and maternal effects. The main purpose of this article is to briefly describe different theoretical perspectives of postpartum depression. A literature search was conducted in Psych Info, PubMed, and Science Direct between 1950 and 2015. Additional articles and book chapters were referenced from these sources. Different theories were suggested for developing postpartum depression. Three theories, namely, biological, psychosocial, and evolutionary were discussed. One theory or combinations of psychosocial, biological, and evolutionary theories were considered for postpartum depression. The most important factor that makes clinicians' choice of intervention is their theoretical perspectives. Healthcare providers and physicians should help women to make informed choices regarding their treatment based on related theories.

  4. Non-perturbative String Theory from Water Waves

    SciTech Connect

    Iyer, Ramakrishnan; Johnson, Clifford V.; Pennington, Jeffrey S.; /SLAC

    2012-06-14

    We use a combination of a 't Hooft limit and numerical methods to find non-perturbative solutions of exactly solvable string theories, showing that perturbative solutions in different asymptotic regimes are connected by smooth interpolating functions. Our earlier perturbative work showed that a large class of minimal string theories arise as special limits of a Painleve IV hierarchy of string equations that can be derived by a similarity reduction of the dispersive water wave hierarchy of differential equations. The hierarchy of string equations contains new perturbative solutions, some of which were conjectured to be the type IIA and IIB string theories coupled to (4, 4k ? 2) superconformal minimal models of type (A, D). Our present paper shows that these new theories have smooth non-perturbative extensions. We also find evidence for putative new string theories that were not apparent in the perturbative analysis.

  5. Perspective of Postpartum Depression Theories: A Narrative Literature Review.

    PubMed

    Abdollahi, Fatemeh; Lye, Munn-Sann; Zarghami, Mehran

    2016-06-01

    Postpartum depression is the most prevalent emotional problem during a women's lifespan. Untreated postpartum depression may lead to several consequences such as child, infant, fetal, and maternal effects. The main purpose of this article is to briefly describe different theoretical perspectives of postpartum depression. A literature search was conducted in Psych Info, PubMed, and Science Direct between 1950 and 2015. Additional articles and book chapters were referenced from these sources. Different theories were suggested for developing postpartum depression. Three theories, namely, biological, psychosocial, and evolutionary were discussed. One theory or combinations of psychosocial, biological, and evolutionary theories were considered for postpartum depression. The most important factor that makes clinicians' choice of intervention is their theoretical perspectives. Healthcare providers and physicians should help women to make informed choices regarding their treatment based on related theories. PMID:27500126

  6. Biomass Gasification Combined Cycle

    SciTech Connect

    Judith A. Kieffer

    2000-07-01

    Gasification combined cycle continues to represent an important defining technology area for the forest products industry. The ''Forest Products Gasification Initiative'', organized under the Industry's Agenda 2020 technology vision and supported by the DOE ''Industries of the Future'' program, is well positioned to guide these technologies to commercial success within a five-to ten-year timeframe given supportive federal budgets and public policy. Commercial success will result in significant environmental and renewable energy goals that are shared by the Industry and the Nation. The Battelle/FERCO LIVG technology, which is the technology of choice for the application reported here, remains of high interest due to characteristics that make it well suited for integration with the infrastructure of a pulp production facility. The capital cost, operating economics and long-term demonstration of this technology area key input to future economically sustainable projects and must be verified by the 200 BDT/day demonstration facility currently operating in Burlington, Vermont. The New Bern application that was the initial objective of this project is not currently economically viable and will not be implemented at this time due to several changes at and around the mill which have occurred since the inception of the project in 1995. The analysis shows that for this technology, and likely other gasification technologies as well, the first few installations will require unique circumstances, or supportive public policies, or both to attract host sites and investors.

  7. Permeation in ion channels: the interplay of structure and theory.

    PubMed

    Miloshevsky, Gennady V; Jordan, Peter C

    2004-06-01

    Combined with high-resolution atomic-level crystal structures of channel forming peptides, theory has become a powerful tool for illuminating factors influencing permeation. Here, advantages and limitations of the more familiar continuum and molecular modeling techniques are briefly outlined. These methods are applied to issues of permeation in two different channel families: gramicidin and K(+) channels. Using structural data, theory provides verifiable atomic-level insights into permeation dynamics, channel conductance and molecular selectivity mechanisms. Not only can theory confirm experimental inference, it can also sometimes provide structural perspectives in advance of experiment.

  8. Second-order subsonic airfoil theory including edge effects

    NASA Technical Reports Server (NTRS)

    Van Dyke, Milton D

    1956-01-01

    Several recent advances in plane subsonic flow theory are combined into a unified second-order theory for airfoil sections of arbitrary shape. The solution is reached in three steps: the incompressible result is found by integration, it is converted into the corresponding subsonic compressible result by means of the second-order compressibility rule, and it is rendered uniformly valid near stagnation points by further rules. Solutions for a number of airfoils are given and are compared with the results of other theories and of experiment. A straight-forward computing scheme is outlined for calculating the surface velocities and pressures on any airfoil at any angle of attack

  9. Geometry from Gauge Theory

    SciTech Connect

    Correa, Diego H.; Silva, Guillermo A.

    2008-07-28

    We discuss how geometrical and topological aspects of certain (1/2)-BPS type IIB geometries are captured by their dual operators in N = 4 Super Yang-Mills theory. The type IIB solutions are characterized by arbitrary droplet pictures in a plane and we consider, in particular, axially symmetric droplets. The 1-loop anomalous dimension of the dual gauge theory operators probed with single traces is described by some bosonic lattice Hamiltonians. These Hamiltonians are shown to encode the topology of the droplets. In appropriate BMN limits, the Hamiltonians spectrum reproduces the spectrum of near-BPS string excitations propagating along each of the individual edges of the droplet. We also study semiclassical regimes for the Hamiltonians. For droplets having disconnected constituents, the Hamiltonian admits different complimentary semiclassical descriptions, each one replicating the semiclassical description for closed strings extending in each of the constituents.

  10. Vector theories in cosmology

    SciTech Connect

    Esposito-Farese, Gilles; Pitrou, Cyril; Uzan, Jean-Philippe

    2010-03-15

    This article provides a general study of the Hamiltonian stability and the hyperbolicity of vector field models involving both a general function of the Faraday tensor and its dual, f(F{sup 2},FF-tilde), as well as a Proca potential for the vector field, V(A{sup 2}). In particular it is demonstrated that theories involving only f(F{sup 2}) do not satisfy the hyperbolicity conditions. It is then shown that in this class of models, the cosmological dynamics always dilutes the vector field. In the case of a nonminimal coupling to gravity, it is established that theories involving Rf(A{sup 2}) or Rf(F{sup 2}) are generically pathologic. To finish, we exhibit a model where the vector field is not diluted during the cosmological evolution, because of a nonminimal vector field-curvature coupling which maintains second-order field equations. The relevance of such models for cosmology is discussed.

  11. Redox theory of aging

    PubMed Central

    Jones, Dean P.

    2015-01-01

    Metazoan genomes encode exposure memory systems to enhance survival and reproductive potential by providing mechanisms for an individual to adjust during lifespan to environmental resources and challenges. These systems are inherently redox networks, arising during evolution of complex systems with O2 as a major determinant of bioenergetics, metabolic and structural organization, defense, and reproduction. The network structure decreases flexibility from conception onward due to differentiation and cumulative responses to environment (exposome). The redox theory of aging is that aging is a decline in plasticity of genome–exposome interaction that occurs as a consequence of execution of differentiation and exposure memory systems. This includes compromised mitochondrial and bioenergetic flexibility, impaired food utilization and metabolic homeostasis, decreased barrier and defense capabilities and loss of reproductive fidelity and fecundity. This theory accounts for hallmarks of aging, including failure to maintain oxidative or xenobiotic defenses, mitochondrial integrity, proteostasis, barrier structures, DNA repair, telomeres, immune function, metabolic regulation and regenerative capacity. PMID:25863726

  12. Theory in vivo.

    PubMed

    Duncan, D

    1993-02-01

    Due to a formerly held assumption that psychoanalytic theories operate exclusively in the positivistic manner associated with the natural sciences, current thinking on how they operate specifically or in their own terms is addressing a long-neglected task. In this paper it is suggested that inherent and acquired modes of theorizing interplay when an analyst is working; and that a dialogue involving these two modes which began in Freud's inner life has evolved into our communal conceptual discourse. A series of situationally connected interchanges with a female analysand, over a two-week period, is presented. An attempt is made to demonstrate some theorizing, not 'in vitro'--'in the test-tube' of abstraction, but where most use and discovery of theory happens, 'in vivo'--within the living experience of therapeutic analysis. PMID:8454402

  13. Panarchy: theory and application

    USGS Publications Warehouse

    Allen, Craig R.; Angeler, David G.; Garmestani, Ahjond S.; Gunderson, Lance H.; Holling, Crawford S.

    2014-01-01

    The concept of panarchy provides a framework that characterizes complex systems of people and nature as dynamically organized and structured within and across scales of space and time. It has been more than a decade since the introduction of panarchy. Over this period, its invocation in peer-reviewed literature has been steadily increasing, but its use remains primarily descriptive and abstract. Here, we discuss the use of the concept in the literature to date, highlight where the concept may be useful, and discuss limitations to the broader applicability of panarchy theory for research in the ecological and social sciences. Finally, we forward a set of testable hypotheses to evaluate key propositions that follow from panarchy theory.

  14. Concepts and folk theories

    PubMed Central

    Gelman, Susan A.; Legare, Cristine H.

    2013-01-01

    Human cognition is characterized by enormous variability and structured by universal psychological constraints. The focus of this chapter is on the development of knowledge acquisition because it provides important insight into how the mind interprets new information and constructs new ways of understanding. We propose that mental content can be productively approached by examining the intuitive causal explanatory “theories” that people construct to explain, interpret, and intervene on the world around them, including theories of mind, of biology, or of physics. A substantial amount of research in cognitive developmental psychology supports the integral role of intuitive theories in human learning and provides evidence that they structure, constrain, and guide the development of human cognition. PMID:23436950

  15. Salinas : theory manual.

    SciTech Connect

    Walsh, Timothy Francis; Reese, Garth M.; Bhardwaj, Manoj Kumar

    2011-11-01

    Salinas provides a massively parallel implementation of structural dynamics finite element analysis, required for high fidelity, validated models used in modal, vibration, static and shock analysis of structural systems. This manual describes the theory behind many of the constructs in Salinas. For a more detailed description of how to use Salinas, we refer the reader to Salinas, User's Notes. Many of the constructs in Salinas are pulled directly from published material. Where possible, these materials are referenced herein. However, certain functions in Salinas are specific to our implementation. We try to be far more complete in those areas. The theory manual was developed from several sources including general notes, a programmer notes manual, the user's notes and of course the material in the open literature.

  16. Degenerate density perturbation theory

    NASA Astrophysics Data System (ADS)

    Palenik, Mark C.; Dunlap, Brett I.

    2016-09-01

    Fractional occupation numbers can be used in density functional theory to create a symmetric Kohn-Sham potential, resulting in orbitals with degenerate eigenvalues. We develop the corresponding perturbation theory and apply it to a system of Nd degenerate electrons in a harmonic oscillator potential. The order-by-order expansions of both the fractional occupation numbers and unitary transformations within the degenerate subspace are determined by the requirement that a differentiable map exists connecting the initial and perturbed states. Using the X α exchange-correlation (XC) functional, we find an analytic solution for the first-order density and first- through third-order energies as a function of α , with and without a self-interaction correction. The fact that the XC Hessian is not positive definite plays an important role in the behavior of the occupation numbers.

  17. Dielectronic recombination theory

    SciTech Connect

    LaGattuta, K.J.

    1991-12-31

    A theory now in wide use for the calculation of dielectronic recombination cross sections ({sigma}{sup DR}) and rate coefficients ({alpha}{sup DR}) was one introduced originally by Feshbach for nuclear physics applications, and then later adapted for atomic scattering problems by Hahn. In the following, we briefly review this theory in a very general form, which allows one to account for the effects of overlapping and interacting resonances, as well as continuum-continuum coupling. An extension of our notation will then also allow for the inclusion of the effects of direct radiative recombination, along with a treatment of the interference between radiative and dielectronic recombination. Other approaches to the calculation of {sigma}{sup DR} have been described by Fano and by Seaton. We will not consider those theories here. Calculations of {alpha}{sup DR} have progressed considerably over the last 25 years, since the early work of Burgess. Advances in the reliability of theoretical predictions have also been promoted recently b a variety of direct laboratory measurements of {sigma}{sup DR}. While the measurements of {sigma}{sup DR} for {delta}n {ne} 0 excitations have tended to agree very well with calculations, the case of {delta}n = 0 has been much problematic. However, by invoking a mechanism originally proposed by Jacobs, which takes into account the effect of stray electric fields on high Rydberg states (HRS) participating in the DR process, new calculations have improved the agreement between theory and experiment for these cases. Nevertheless, certain discrepancies still remain.

  18. k/not theory.

    PubMed

    Chowdhry, M

    2000-01-01

    SUMMARY This paper discusses the role of the personal experience in the writing process. Using a personal/journal writing style the author charts the journey of a recent play Skin into Rainbows from first draft to production. The author plays with the constructs of writing and juxtapositions these against a form of Knot Theory to measure their value, playing with math and language techniques in a search for truth.

  19. Physics and proof theory

    PubMed Central

    Paleo, Bruno Woltzenlogel

    2012-01-01

    Axiomatization of Physics (and science in general) has many drawbacks that are correctly criticized by opposing philosophical views of science. This paper shows that, by giving formal proofs a more prominent role in the formalization, many of the drawbacks can be solved and many of the opposing views are naturally conciliated. Moreover, this approach allows, by means of proof theory, to open new conceptual bridges between the disciplines of Physics and Computer Science. PMID:24976655

  20. Predictive Game Theory

    NASA Technical Reports Server (NTRS)

    Wolpert, David H.

    2005-01-01

    Probability theory governs the outcome of a game; there is a distribution over mixed strat.'s, not a single "equilibrium". To predict a single mixed strategy must use our loss function (external to the game's players. Provides a quantification of any strategy's rationality. Prove rationality falls as cost of computation rises (for players who have not previously interacted). All extends to games with varying numbers of players.