Testing a self-determination theory model of children's physical activity motivation: a cross-sectional study.

PubMed

Sebire, Simon J; Jago, Russell; Fox, Kenneth R; Edwards, Mark J; Thompson, Janice L

2013-09-26

Understanding children's physical activity motivation, its antecedents and associations with behavior is important and can be advanced by using self-determination theory. However, research among youth is largely restricted to adolescents and studies of motivation within certain contexts (e.g., physical education). There are no measures of self-determination theory constructs (physical activity motivation or psychological need satisfaction) for use among children and no previous studies have tested a self-determination theory-based model of children's physical activity motivation. The purpose of this study was to test the reliability and validity of scores derived from scales adapted to measure self-determination theory constructs among children and test a motivational model predicting accelerometer-derived physical activity. Cross-sectional data from 462 children aged 7 to 11 years from 20 primary schools in Bristol, UK were analysed. Confirmatory factor analysis was used to examine the construct validity of adapted behavioral regulation and psychological need satisfaction scales. Structural equation modelling was used to test cross-sectional associations between psychological need satisfaction, motivation types and physical activity assessed by accelerometer. The construct validity and reliability of the motivation and psychological need satisfaction measures were supported. Structural equation modelling provided evidence for a motivational model in which psychological need satisfaction was positively associated with intrinsic and identified motivation types and intrinsic motivation was positively associated with children's minutes in moderate-to-vigorous physical activity. The study provides evidence for the psychometric properties of measures of motivation aligned with self-determination theory among children. Children's motivation that is based on enjoyment and inherent satisfaction of physical activity is associated with their objectively-assessed physical activity and such motivation is positively associated with perceptions of psychological need satisfaction. These psychological factors represent potential malleable targets for interventions to increase children's physical activity.

Analysing Teachers' Operations When Teaching Students: What Constitutes Scientific Theories?

ERIC Educational Resources Information Center

Holmqvist, Mona O.; Olander, Clas

2017-01-01

The aim of the study is to analyse teachers' efforts to develop secondary school students' knowledge and argumentation skills of what constitutes scientific theories. The analysis is based on Leontiev's three-level structure of activity (activity, action, and operation), as these levels correspond to the questions why, what, and how content is…

Displacement Theories for In-Flight Deformed Shape Predictions of Aerospace Structures

NASA Technical Reports Server (NTRS)

Ko, William L.; Richards, W. L.; Tran, Van t.

2007-01-01

Displacement theories are developed for a variety of structures with the goal of providing real-time shape predictions for aerospace vehicles during flight. These theories are initially developed for a cantilever beam to predict the deformed shapes of the Helios flying wing. The main structural configuration of the Helios wing is a cantilever wing tubular spar subjected to bending, torsion, and combined bending and torsion loading. The displacement equations that are formulated are expressed in terms of strains measured at multiple sensing stations equally spaced on the surface of the wing spar. Displacement theories for other structures, such as tapered cantilever beams, two-point supported beams, wing boxes, and plates also are developed. The accuracy of the displacement theories is successfully validated by finite-element analysis and classical beam theory using input-strains generated by finite-element analysis. The displacement equations and associated strain-sensing system (such as fiber optic sensors) create a powerful means for in-flight deformation monitoring of aerospace structures. This method serves multiple purposes for structural shape sensing, loads monitoring, and structural health monitoring. Ultimately, the calculated displacement data can be visually displayed to the ground-based pilot or used as input to the control system to actively control the shape of structures during flight.

Culture, Leadership, and Activism: Translating Fink's Taxonomy of Significant Learning into Pedagogical Practice

ERIC Educational Resources Information Center

Jenkins, Toby S.

2016-01-01

Through the article, I share the theoretical foundations, structure, knowledge acquisition, and outcomes of a cultural leadership course. The process for course development integrates several theories and research methods into practice: L. Dee Fink's Taxonomy of Significant Learning, Feminist Theory, Critical Race Theory, and…

Sexual risk behavior among youth: modeling the influence of prosocial activities and socioeconomic factors.

PubMed

Ramirez-Valles, J; Zimmerman, M A; Newcomb, M D

1998-09-01

Sexual activity among high-school-aged youths has steadily increased since the 1970s, emerging as a significant public health concern. Yet, patterns of youth sexual risk behavior are shaped by social class, race, and gender. Based on sociological theories of financial deprivation and collective socialization, we develop and test a model of the relationships among neighborhood poverty; family structure and social class position; parental involvement; prosocial activities; race; and gender as they predict youth sexual risk behavior. We employ structural equation modeling to test this model on a cross-sectional sample of 370 sexually active high-school students from a midwestern city; 57 percent (n = 209) are males and 86 percent are African American. We find that family structure indirectly predicts sexual risk behavior through neighborhood poverty, parental involvement, and prosocial activities. In addition, family class position indirectly predicts sexual risk behavior through neighborhood poverty and prosocial activities. We address implications for theory and health promotion.

An Activation-Based Model of Sentence Processing as Skilled Memory Retrieval

ERIC Educational Resources Information Center

Lewis, Richard L.; Vasishth, Shravan

2005-01-01

We present a detailed process theory of the moment-by-moment working-memory retrievals and associated control structure that subserve sentence comprehension. The theory is derived from the application of independently motivated principles of memory and cognitive skill to the specialized task of sentence parsing. The resulting theory construes…

CRiT Walking in Higher Education: Activating Critical Race Theory in the Academy

ERIC Educational Resources Information Center

Hughes, Robin; Giles, Mark

2010-01-01

In this article, the authors introduce the epistemological concept of CRiT walking based on critical race theory (CRT). Using performance methodology, an operational extension of critical race theory is introduced as a CRiT walk through academic neighborhoods. The authors recommend openly questioning the structural inequities deeply embedded…

Testing a self-determination theory model of children’s physical activity motivation: a cross-sectional study

PubMed Central

2013-01-01

Background Understanding children’s physical activity motivation, its antecedents and associations with behavior is important and can be advanced by using self-determination theory. However, research among youth is largely restricted to adolescents and studies of motivation within certain contexts (e.g., physical education). There are no measures of self-determination theory constructs (physical activity motivation or psychological need satisfaction) for use among children and no previous studies have tested a self-determination theory-based model of children’s physical activity motivation. The purpose of this study was to test the reliability and validity of scores derived from scales adapted to measure self-determination theory constructs among children and test a motivational model predicting accelerometer-derived physical activity. Methods Cross-sectional data from 462 children aged 7 to 11 years from 20 primary schools in Bristol, UK were analysed. Confirmatory factor analysis was used to examine the construct validity of adapted behavioral regulation and psychological need satisfaction scales. Structural equation modelling was used to test cross-sectional associations between psychological need satisfaction, motivation types and physical activity assessed by accelerometer. Results The construct validity and reliability of the motivation and psychological need satisfaction measures were supported. Structural equation modelling provided evidence for a motivational model in which psychological need satisfaction was positively associated with intrinsic and identified motivation types and intrinsic motivation was positively associated with children’s minutes in moderate-to-vigorous physical activity. Conclusions The study provides evidence for the psychometric properties of measures of motivation aligned with self-determination theory among children. Children’s motivation that is based on enjoyment and inherent satisfaction of physical activity is associated with their objectively-assessed physical activity and such motivation is positively associated with perceptions of psychological need satisfaction. These psychological factors represent potential malleable targets for interventions to increase children’s physical activity. PMID:24067078

The Theory of Planned Behavior within the Stages of the Transtheoretical Model: Latent Structural Modeling of Stage-Specific Prediction Patterns in Physical Activity

ERIC Educational Resources Information Center

Lippke, Sonia; Nigg, Claudio R.; Maddock, Jay E.

2007-01-01

This is the first study to test whether the stages of change of the transtheoretical model are qualitatively different through exploring discontinuity patterns in theory of planned behavior (TPB) variables using latent multigroup structural equation modeling (MSEM) with AMOS. Discontinuity patterns in terms of latent means and prediction patterns…

Three-body correlations and conditional forces in suspensions of active hard disks

NASA Astrophysics Data System (ADS)

Härtel, Andreas; Richard, David; Speck, Thomas

2018-01-01

Self-propelled Brownian particles show rich out-of-equilibrium physics, for instance, the motility-induced phase separation (MIPS). While decades of studying the structure of liquids have established a deep understanding of passive systems, not much is known about correlations in active suspensions. In this work we derive an approximate analytic theory for three-body correlations and forces in systems of active Brownian disks starting from the many-body Smoluchowski equation. We use our theory to predict the conditional forces that act on a tagged particle and their dependence on the propulsion speed of self-propelled disks. We identify preferred directions of these forces in relation to the direction of propulsion and the positions of the surrounding particles. We further relate our theory to the effective swimming speed of the active disks, which is relevant for the physics of MIPS. To test and validate our theory, we additionally run particle-resolved computer simulations, for which we explicitly calculate the three-body forces. In this context, we discuss the modeling of active Brownian swimmers with nearly hard interaction potentials. We find very good agreement between our simulations and numerical solutions of our theory, especially for the nonequilibrium pair-distribution function. For our analytical results, we carefully discuss their range of validity in the context of the different levels of approximation we applied. This discussion allows us to study the individual contribution of particles to three-body forces and to the emerging structure. Thus, our work sheds light on the collective behavior, provides the basis for further studies of correlations in active suspensions, and makes a step towards an emerging liquid state theory.

Static structure of active Brownian hard disks

NASA Astrophysics Data System (ADS)

de Macedo Biniossek, N.; Löwen, H.; Voigtmann, Th; Smallenburg, F.

2018-02-01

We explore the changes in static structure of a two-dimensional system of active Brownian particles (ABP) with hard-disk interactions, using event-driven Brownian dynamics simulations. In particular, the effect of the self-propulsion velocity and the rotational diffusivity on the orientationally-averaged fluid structure factor is discussed. Typically activity increases structural ordering and generates a structure factor peak at zero wave vector which is a precursor of motility-induced phase separation. Our results provide reference data to test future statistical theories for the fluid structure of active Brownian systems. This manuscript was submitted for the special issue of the Journal of Physics: Condensed Matter associated with the Liquid Matter Conference 2017.

Students Fail to Transfer Knowledge of Chromosome Structure to Topics Pertaining to Cell Division

PubMed Central

Newman, Dina L.; Catavero, Christina M.; Wright, L. Kate

2012-01-01

Cellular processes that rely on knowledge of molecular behavior are difficult for students to comprehend. For example, thorough understanding of meiosis requires students to integrate several complex concepts related to chromosome structure and function. Using a grounded theory approach, we have unified classroom observations, assessment data, and in-depth interviews under the theory of knowledge transfer to explain student difficulties with concepts related to chromosomal behavior. In this paper, we show that students typically understand basic chromosome structure but do not activate cognitive resources that would allow them to explain macromolecular phenomena (e.g., homologous pairing during meiosis). To improve understanding of topics related to genetic information flow, we suggest that instructors use pedagogies and activities that prime students for making connections between chromosome structure and cellular processes. PMID:23222838

Structure-Thermodynamics-Antioxidant Activity Relationships of Selected Natural Phenolic Acids and Derivatives: An Experimental and Theoretical Evaluation

PubMed Central

Zheng, Jie; Liang, Guizhao

2015-01-01

Phenolic acids and derivatives have potential biological functions, however, little is known about the structure-activity relationships and the underlying action mechanisms of these phenolic acids to date. Herein we investigate the structure-thermodynamics-antioxidant relationships of 20 natural phenolic acids and derivatives using DPPH• scavenging assay, density functional theory calculations at the B3LYP/6-311++G(d,p) levels of theory, and quantitative structure-activity relationship (QSAR) modeling. Three main working mechanisms (HAT, SETPT and SPLET) are explored in four micro-environments (gas-phase, benzene, water and ethanol). Computed thermodynamics parameters (BDE, IP, PDE, PA and ETE) are compared with the experimental radical scavenging activities against DPPH•. Available theoretical and experimental investigations have demonstrated that the extended delocalization and intra-molecular hydrogen bonds are the two main contributions to the stability of the radicals. The C = O or C = C in COOH, COOR, C = CCOOH and C = CCOOR groups, and orthodiphenolic functionalities are shown to favorably stabilize the specific radical species to enhance the radical scavenging activities, while the presence of the single OH in the ortho position of the COOH group disfavors the activities. HAT is the thermodynamically preferred mechanism in the gas phase and benzene, whereas SPLET in water and ethanol. Furthermore, our QSAR models robustly represent the structure-activity relationships of these explored compounds in polar media. PMID:25803685

Structure-thermodynamics-antioxidant activity relationships of selected natural phenolic acids and derivatives: an experimental and theoretical evaluation.

PubMed

Chen, Yuzhen; Xiao, Huizhi; Zheng, Jie; Liang, Guizhao

2015-01-01

Phenolic acids and derivatives have potential biological functions, however, little is known about the structure-activity relationships and the underlying action mechanisms of these phenolic acids to date. Herein we investigate the structure-thermodynamics-antioxidant relationships of 20 natural phenolic acids and derivatives using DPPH• scavenging assay, density functional theory calculations at the B3LYP/6-311++G(d,p) levels of theory, and quantitative structure-activity relationship (QSAR) modeling. Three main working mechanisms (HAT, SETPT and SPLET) are explored in four micro-environments (gas-phase, benzene, water and ethanol). Computed thermodynamics parameters (BDE, IP, PDE, PA and ETE) are compared with the experimental radical scavenging activities against DPPH•. Available theoretical and experimental investigations have demonstrated that the extended delocalization and intra-molecular hydrogen bonds are the two main contributions to the stability of the radicals. The C = O or C = C in COOH, COOR, C = CCOOH and C = CCOOR groups, and orthodiphenolic functionalities are shown to favorably stabilize the specific radical species to enhance the radical scavenging activities, while the presence of the single OH in the ortho position of the COOH group disfavors the activities. HAT is the thermodynamically preferred mechanism in the gas phase and benzene, whereas SPLET in water and ethanol. Furthermore, our QSAR models robustly represent the structure-activity relationships of these explored compounds in polar media.

Final Project Report for DOE Grant NO.: DE-SC0010534 Period: Sept 2013-March 31, 2016

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gunaydin, Murat

2016-08-01

Higher spin theories has been an active area of research in recent years. One of the main research activities of the PI Murat Gunaydin over the period of this grant has been the application of quasiconformal methods to construct and study higher spin (HS) algebras and superalgebras in various dimensions. Over the past decade work on amplitudes in gauge theories, supergravity and string theories has been a very active area of research. Enormous progress has been made in the understanding of the structure of amplitudes in these theories. The novel methods and results obtained have made it possible to domore » calculations in gauge theories and supergravity theories that go well beyond the calculations one can do using the old-fashioned Feynman diagram techniques. Work on amplitudes in matter-coupled supergravity theories has been the second main focus of the PI during the funding period. The previous work of the PI on supergravity theories has played a fundamentally important role in the current work on amplitudes.« less

Synthesis, fungicidal activity, structure-activity relationships (SARs) and density functional theory (DFT) studies of novel strobilurin analogues containing arylpyrazole rings.

PubMed

Liu, Yuanyuan; Lv, Kunzhi; Li, Yi; Nan, Qiuli; Xu, Jinyuan

2018-05-18

A series of novel strobilurin analogues (1a-1f, 2a-2e, 3a-3e) containing arylpyrazole rings were synthesized and characterized by NMR spectroscopy. The structures of 1f, 2b and 3b were also determined by single crystal X-ray diffraction analysis. These analogues were collected together with other twenty-eight similar compounds 4a-4f, 5a-5h, 6a-6h and 7a-7f from our previous studies, for in vitro bioassays and thorough structure-activity relationships (SARs) studies. Most compounds exhibited excellent-to-good fungicidal activity against Rhizoctonia solani, especially 5c, 7a, 6c, and 3b with 98.94%, 83.40%, 71.40% and 65.87% inhibition rates at 0.1 μg mL -1 , respectively, better than commercial pyraclostrobin. Comparative molecular field analysis (CoMFA) was employed to study three-dimensional quantitative structure-activity relationships (3D-QSARs). Density functional theory (DFT) calculation was also carried out to provide more information regarding SARs. The present work provided some hints for developing novel strobilurin fungicides.

Active ingredients of substance use-focused self-help groups.

PubMed

Moos, Rudolf H

2008-03-01

This paper provides an overview of some of the probable active ingredients of self-help groups in light of four related theories that identify common social processes that appear to underlie effective psychosocial treatments for and continuing remission from these disorders. Social control theory specifies active ingredients such as bonding, goal direction and structure; social learning theory specifies the importance of norms and role models, behavioral economics and behavioral choice theory emphasizes involvement in rewarding activities other than substance use, and stress and coping theory highlights building self-efficacy and effective coping skills. A review of existing studies suggests that the emphasis on these active ingredients probably underlies some aspects of the effectiveness of self-help groups. Several issues that need to be addressed to enhance understanding of the active ingredients of action of self-help groups are discussed, including consideration of indices of Alcoholics Anonymous (AA) affiliation as active ingredients, identification of personal characteristics that may moderate the influence of active ingredients on substance use outcomes, examination of whether active ingredients of self-help groups, can amplify or compensate for treatment, identification of potential detrimental effects of involvement in self-help groups and focusing on the link between active ingredients of self-help groups and other aspects of the overall recovery milieu, such as the family and social networks.

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

ERIC Educational Resources Information Center

Danish, Joshua A.

2014-01-01

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

Density functional theory studies on molecular structure and vibrational spectra of NLO crystal L-phenylalanine phenylalanium nitrate for THz application

NASA Astrophysics Data System (ADS)

Amalanathan, M.; Hubert Joe, I.; Rastogi, V. K.

2011-12-01

Molecular structure, FT-IR and Raman spectra of L-phenylalanine phenylalanium nitrate have been investigated using density functional theory calculation. The polarizability and hyperpolarizability value of the crystal is also calculated. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction. Simultaneous activation of ring C sbnd C stretching modes shows the non-centrosymmetric symmetry. Terahertz time-domain spectroscopy has been used to detect the absorption spectra in the frequency range from 0.05 to 1.3 THz. Theoretically predicted β value exhibits the high nonlinear optical activity.

Integrated design of structures, controls, and materials

NASA Technical Reports Server (NTRS)

Blankenship, G. L.

1994-01-01

In this talk we shall discuss algorithms and CAD tools for the design and analysis of structures for high performance applications using advanced composite materials. An extensive mathematical theory for optimal structural (e.g., shape) design was developed over the past thirty years. Aspects of this theory have been used in the design of components for hypersonic vehicles and thermal diffusion systems based on homogeneous materials. Enhancement of the design methods to include optimization of the microstructure of the component is a significant innovation which can lead to major enhancements in component performance. Our work is focused on the adaptation of existing theories of optimal structural design (e.g., optimal shape design) to treat the design of structures using advanced composite materials (e.g., fiber reinforced, resin matrix materials). In this talk we shall discuss models and algorithms for the design of simple structures from composite materials, focussing on a problem in thermal management. We shall also discuss methods for the integration of active structural controls into the design process.

Statistical testing of the full-range leadership theory in nursing.

PubMed

Kanste, Outi; Kääriäinen, Maria; Kyngäs, Helvi

2009-12-01

The aim of this study is to test statistically the structure of the full-range leadership theory in nursing. The data were gathered by postal questionnaires from nurses and nurse leaders working in healthcare organizations in Finland. A follow-up study was performed 1 year later. The sample consisted of 601 nurses and nurse leaders, and the follow-up study had 78 respondents. Theory was tested through structural equation modelling, standard regression analysis and two-way anova. Rewarding transformational leadership seems to promote and passive laissez-faire leadership to reduce willingness to exert extra effort, perceptions of leader effectiveness and satisfaction with the leader. Active management-by-exception seems to reduce willingness to exert extra effort and perception of leader effectiveness. Rewarding transformational leadership remained as a strong explanatory factor of all outcome variables measured 1 year later. The data supported the main structure of the full-range leadership theory, lending support to the universal nature of the theory.

Electromagnetic Compatibility in the Defense Systems of Future Years

DTIC Science & Technology

2002-06-01

Technology activities. Its mission is to conduct and promote cooperative research and information exchange . The objective is to support the development...testing CLEARANCE PRODUCTION AND IN-SERVICE SUPPORT Modelling in support of conceptual design (structure & installation design) EMH Design guides for the... marketed by Advanced Electromagnetics [6-1]. Transmission Line Matrix Method The link between field theory and circuit theory, the major theories on

Quantitative structure-activation barrier relationship modeling for Diels-Alder ligations utilizing quantum chemical structural descriptors.

PubMed

Nandi, Sisir; Monesi, Alessandro; Drgan, Viktor; Merzel, Franci; Novič, Marjana

2013-10-30

In the present study, we show the correlation of quantum chemical structural descriptors with the activation barriers of the Diels-Alder ligations. A set of 72 non-catalysed Diels-Alder reactions were subjected to quantitative structure-activation barrier relationship (QSABR) under the framework of theoretical quantum chemical descriptors calculated solely from the structures of diene and dienophile reactants. Experimental activation barrier data were obtained from literature. Descriptors were computed using Hartree-Fock theory using 6-31G(d) basis set as implemented in Gaussian 09 software. Variable selection and model development were carried out by stepwise multiple linear regression methodology. Predictive performance of the quantitative structure-activation barrier relationship (QSABR) model was assessed by training and test set concept and by calculating leave-one-out cross-validated Q2 and predictive R2 values. The QSABR model can explain and predict 86.5% and 80% of the variances, respectively, in the activation energy barrier training data. Alternatively, a neural network model based on back propagation of errors was developed to assess the nonlinearity of the sought correlations between theoretical descriptors and experimental reaction barriers. A reasonable predictability for the activation barrier of the test set reactions was obtained, which enabled an exploration and interpretation of the significant variables responsible for Diels-Alder interaction between dienes and dienophiles. Thus, studies in the direction of QSABR modelling that provide efficient and fast prediction of activation barriers of the Diels-Alder reactions turn out to be a meaningful alternative to transition state theory based computation.

Neural coding of basic reward terms of animal learning theory, game theory, microeconomics and behavioural ecology.

PubMed

Schultz, Wolfram

2004-04-01

Neurons in a small number of brain structures detect rewards and reward-predicting stimuli and are active during the expectation of predictable food and liquid rewards. These neurons code the reward information according to basic terms of various behavioural theories that seek to explain reward-directed learning, approach behaviour and decision-making. The involved brain structures include groups of dopamine neurons, the striatum including the nucleus accumbens, the orbitofrontal cortex and the amygdala. The reward information is fed to brain structures involved in decision-making and organisation of behaviour, such as the dorsolateral prefrontal cortex and possibly the parietal cortex. The neural coding of basic reward terms derived from formal theories puts the neurophysiological investigation of reward mechanisms on firm conceptual grounds and provides neural correlates for the function of rewards in learning, approach behaviour and decision-making.

Social Cognitive Theory and Physical Activity Among Korean Male High-School Students.

PubMed

Lee, Chung Gun; Park, Seiyeong; Lee, Seung Hwan; Kim, Hyunwoo; Park, Ji-Won

2018-02-01

The most critical step in developing and implementing effective physical activity interventions is to understand the determinants and correlates of physical activity, and it is strongly suggested that such effort should be based on theories. The purpose of this study is to test the direct, indirect, and total effect of social cognitive theory constructs on physical activity among Korean male high-school students. Three-hundred and forty-one 10th-grade male students were recruited from a private single-sex high school located in Seoul, South Korea. Structural equation modeling was used to test the expected relationships among the latent variables. The proposed model accounted for 42% of the variance in physical activity. Self-efficacy had the strongest total effect on physical activity. Self-efficacy for being physically active was positively associated with physical activity ( p < .01). Self-efficacy also had positive indirect effects on physical activity through perceived benefits ( p < .05) and goal setting ( p < .01). The results of this study indicated that the social cognitive theory is a useful framework to understand physical activity among Korean male adolescents. Physical activity interventions targeting Korean male high-school students should focus on the major sources of efficacy.

What Learning Systems do Intelligent Agents Need? Complementary Learning Systems Theory Updated.

PubMed

Kumaran, Dharshan; Hassabis, Demis; McClelland, James L

2016-07-01

We update complementary learning systems (CLS) theory, which holds that intelligent agents must possess two learning systems, instantiated in mammalians in neocortex and hippocampus. The first gradually acquires structured knowledge representations while the second quickly learns the specifics of individual experiences. We broaden the role of replay of hippocampal memories in the theory, noting that replay allows goal-dependent weighting of experience statistics. We also address recent challenges to the theory and extend it by showing that recurrent activation of hippocampal traces can support some forms of generalization and that neocortical learning can be rapid for information that is consistent with known structure. Finally, we note the relevance of the theory to the design of artificial intelligent agents, highlighting connections between neuroscience and machine learning. Copyright © 2016 Elsevier Ltd. All rights reserved.

Collective learning modeling based on the kinetic theory of active particles

NASA Astrophysics Data System (ADS)

Burini, D.; De Lillo, S.; Gibelli, L.

2016-03-01

This paper proposes a systems approach to the theory of perception and learning in populations composed of many living entities. Starting from a phenomenological description of these processes, a mathematical structure is derived which is deemed to incorporate their complexity features. The modeling is based on a generalization of kinetic theory methods where interactions are described by theoretical tools of game theory. As an application, the proposed approach is used to model the learning processes that take place in a classroom.

Testing Theory of Planned Behavior and Neo-Socioanalytic Theory models of trait activity, industriousness, exercise social cognitions, exercise intentions, and physical activity in a representative U.S. sample.

PubMed

Vo, Phuong T; Bogg, Tim

2015-01-01

Prior research identified assorted relations between trait and social cognition models of personality and engagement in physical activity. Using a representative U.S. sample (N = 957), the goal of the present study was to test two alternative structural models of the relationships among the extraversion-related facet of activity, the conscientiousness-related facet of industriousness, social cognitions from the Theory of Planned Behavior (perceived behavioral control, affective attitudes, subjective norms, intentions), Social Cognitive Theory (self-efficacy, outcome expectancies), and the Transtheoretical Model (behavioral processes of change), and engagement in physical activity. Path analyses with bootstrapping procedures were used to model direct and indirect effects of trait and social cognition constructs on physical activity through two distinct frameworks - the Theory of Planned Behavior and Neo-Socioanalytic Theory. While both models showed good internal fit, comparative model information criteria showed the Theory-of-Planned-Behavior-informed model provided a better fit. In the model, social cognitions fully mediated the relationships from the activity facet and industriousness to intentions for and engagement in physical activity, such that the relationships were primarily maintained by positive affective evaluations, positive expected outcomes, and confidence in overcoming barriers related to physical activity engagement. The resultant model - termed the Disposition-Belief-Motivation model- is proposed as a useful framework for organizing and integrating personality trait facets and social cognitions from various theoretical perspectives to investigate the expression of health-related behaviors, such as physical activity. Moreover, the results are discussed in terms of extending the application of the Disposition-Belief-Motivation model to longitudinal and intervention designs for physical activity engagement.

Testing Theory of Planned Behavior and Neo-Socioanalytic Theory models of trait activity, industriousness, exercise social cognitions, exercise intentions, and physical activity in a representative U.S. sample

PubMed Central

Vo, Phuong T.; Bogg, Tim

2015-01-01

Prior research identified assorted relations between trait and social cognition models of personality and engagement in physical activity. Using a representative U.S. sample (N = 957), the goal of the present study was to test two alternative structural models of the relationships among the extraversion-related facet of activity, the conscientiousness-related facet of industriousness, social cognitions from the Theory of Planned Behavior (perceived behavioral control, affective attitudes, subjective norms, intentions), Social Cognitive Theory (self-efficacy, outcome expectancies), and the Transtheoretical Model (behavioral processes of change), and engagement in physical activity. Path analyses with bootstrapping procedures were used to model direct and indirect effects of trait and social cognition constructs on physical activity through two distinct frameworks – the Theory of Planned Behavior and Neo-Socioanalytic Theory. While both models showed good internal fit, comparative model information criteria showed the Theory-of-Planned-Behavior-informed model provided a better fit. In the model, social cognitions fully mediated the relationships from the activity facet and industriousness to intentions for and engagement in physical activity, such that the relationships were primarily maintained by positive affective evaluations, positive expected outcomes, and confidence in overcoming barriers related to physical activity engagement. The resultant model – termed the Disposition-Belief-Motivation model– is proposed as a useful framework for organizing and integrating personality trait facets and social cognitions from various theoretical perspectives to investigate the expression of health-related behaviors, such as physical activity. Moreover, the results are discussed in terms of extending the application of the Disposition-Belief-Motivation model to longitudinal and intervention designs for physical activity engagement. PMID:26300811

A Pedagogical Theory and Practice for College Writing Courses and Writing across the Curriculum Courses: A Social Constructionist Perspective on Learning through Argument.

ERIC Educational Resources Information Center

Soffree-Cady, Flore

To provide a writing pedagogy grounded in theory, a teaching method was developed which sequenced certain types of assignments. The classification of types and the organizational structure of the sequences were based on a teaching model that draws upon theories from various disciplines. Although the teaching activities are not new in themselves,…

Monoalkylated barbiturate derivatives: X-ray crystal structure, theoretical studies, and biological activities

NASA Astrophysics Data System (ADS)

Barakat, Assem; Al-Majid, Abdullah Mohammed; Soliman, Saied M.; Islam, Mohammad Shahidul; Ghawas, Hussain Mansur; Yousuf, Sammer; Choudhary, M. Iqbal; Wadood, Abdul

2017-08-01

Barbiturate derivatives are privileged structures with a broad range of pharmaceutical applications. We prepared a series of 5-monoalkylated barbiturate derivatives (3a-l) and evaluated, in vitro, their antioxidant (DPPH assay), and α-glucosidase inhibitory activities. Compounds 3a-l were synthesized via Michael addition. The structure of compound 3k was determined using X-ray single-crystal diffraction, and geometric parameters were calculated using density functional theory at the B3LYP/6-311G(d,p) level of theory. Further, the structural analysis of 3k were also investigated. Biological studies revealed that compounds 3b (IC50 = 133.1 ± 3.2 μM), 3d (IC50 = 305 ± 7.7 μM), and 3e (IC50 = 184 ± 2.3 μM) have potent α-glucosidase enzyme inhibitors and showed greater activity than the standard drug acarbose (IC50 = 841 ± 1.73 μM). Compounds 3a-3i were found to show weak antioxidant activity against 1,1-diphenyl-2-picryl-hydrazyl (DPPH) radicals (IC50 = 91 ± 0.75 to 122 ± 1.0 μM) when tested against a standard antioxidant, gallic acid (IC50 = 23 ± 0.43 μM).

A combined experimental and DFT study of active structures and self-cycle mechanisms of mononuclear tungsten peroxo complexes in oxidation reactions

NASA Astrophysics Data System (ADS)

Jin, Peng; Wei, Donghui; Wen, Yiqiang; Luo, Mengfei; Wang, Xiangyu; Tang, Mingsheng

2011-04-01

Tungsten peroxo complexes have been widely used in olefin epoxidation, alcohol oxidation, Baeyer-Villiger oxidation and other oxidation reactions, however, there is still not a unanimous viewpoint for the active structure of mononuclear tungsten peroxo complex by now. In this paper, the catalysis of mononuclear tungsten peroxo complexes 0- 5 with or without acidic ligands for the green oxidation of cyclohexene to adipic acid in the absence of organic solvent and phase-transfer catalyst has been researched in experiment. Then we have suggested two possible kinds of active structures of mononuclear tungsten peroxo complexes including peroxo ring ( nA, n = 0-1) and hydroperoxo ( nB, n = 0-1) structures, which have been investigated using density functional theory (DFT). Moreover, the calculations on self-cycle mechanisms involving the two types of active structures of tungsten peroxo complexes with and without oxalic acid ligand have also been carried out at the B3LYP/[LANL2DZ/6-31G(d, p)] level. The highest energy barrier are 26.17 kcal/mol ( 0A, peroxo ring structure without oxalic acid ligand), 23.91 kcal/mol ( 1A, peroxo ring structure with oxalic acid ligand), 18.19 kcal/mol ( 0B, hydroperoxo structure without oxalic acid ligand) and 13.10 kcal/mol ( 1B, hydroperoxo structure with oxalic acid ligand) in the four potential energy profiles, respectively. The results indicate that both the energy barriers of active structure self-cycle processes with oxalic acid ligands are lower than those without oxalic acid ligands, so the active structures with oxalic acid ligands should be easier to recycle, which is in good agreement with our experimental results. However, due to the higher energy of product than that of the reactant, the energy profile of the self-cycle process of 1B shows that the recycle of 1B could not occur at all in theory. Moreover, the crystal data of peroxo ring structure with oxalic acid ligand could be found in some experimental references. Thus, the viewpoint that the peroxo ring active structure should be the real active structure has been proved in this paper.

Trehalose Mediated Inhibition of Lactate Dehydrogenase from Rabbit Muscle. The Application of Kramers' Theory in Enzyme Catalysis.

PubMed

Hernández-Meza, Juan M; Sampedro, José G

2018-04-19

Lactate dehydrogenase (LDH) catalyzes the reduction of pyruvate to lactate by using NADH. LDH kinetics has been proposed to be dependent on the dynamics of a loop over the active site. Kramers' theory has been useful in the study of enzyme catalysis dependent on large structural dynamics. In this work, LDH kinetics was studied in the presence of trehalose and at different temperatures. In the absence of trehalose, temperature increase raised exponentially the LDH V max and revealed a sigmoid transition of K m toward a low-affinity state similar to protein unfolding. Notably, LDH V max diminished when in the presence of trehalose, while pyruvate affinity increased and the temperature-mediated binding site transition was hindered. The effect of trehalose on k cat was viscosity dependent as described by Kramers' theory since V max correlated inversely with the viscosity of the medium. As a result, activation energy ( E a ) for pyruvate reduction was dramatically increased by trehalose presence. This work provides experimental evidence that the dynamics of a structural component in LDH is essential for catalysis, i.e., the closing of the loop on the active site. While the trehalose mediated-increased of pyruvate affinity is proposed to be due to the compaction and/or increase of structural order at the binding site.

Family Influence on Teenage Participation in School Activities.

ERIC Educational Resources Information Center

Cashion, Barbara G.; Dager, Edward Z.

This paper is concerned with the relationship between social participation and family structure. A theory is developed in the framework of George Herbert Mead's analysis on the development of a consistent self in response to a generalized other. According to this theory, the influence of the family is implicated as one of the social-psychological…

The Implications of A. H. Maslow's "Hierarchy of Needs" Theory for Adult Education.

ERIC Educational Resources Information Center

Warren, Earle Theodore

The Maslow Hierarchy of Needs was reviewed and implications were sought for adult education theory, program planning and operation, promotional activities, and program evaluation. Maslow's work suggested self-actualization as an ultimate goal, meaning that adult education programs should be structured to foster both the acquisition of facts,…

A Contingency View of Problem Solving in Schools: A Case Analysis.

ERIC Educational Resources Information Center

Hanson, E. Mark; Brown, Michael E.

Patterns of problem-solving activity in one middle-class urban high school are examined and a problem solving model rooted in a conceptual framework of contingency theory is presented. Contingency theory stresses that as political, economic, and social conditions in an organization's environment become problematic, the internal structures of the…

Theoretical domains: a heuristic for teaching behavioral theory in HIV/STD prevention courses.

PubMed

Dolcini, M Margaret; Canin, Lisa; Gandelman, Alice; Skolnik, Heidi

2004-10-01

The HIV/STD epidemics have broadened the need for better behavioral intervention programs and highlighted the importance of providing training in behavioral theory to frontline program practitioners. However, there is a lack of effective methods for teaching theoretical concepts to people who may not have a background in behavioral science. This article presents a solution to this challenge by introducing a new heuristic for teaching theory and for placing individual theories/models in a broader context. Using a broad framework, we identify five domains that influence behavior: risk appraisal, self-perceptions, emotions and arousal, relationships and social influence, and environmental and structural factors. Each domain is described, and a brief overview of supporting literature is provided. Following the presentation of domains, we discuss course structure and activities.

From Tootsie Rolls to Broken Bones: An Innovative Approach for Active Learning in Mechanics of Materials

ERIC Educational Resources Information Center

Linsey, Julie; Talley, Austin; White, Christina; Jensen, Dan; Wood, Kristin

2009-01-01

Active learning enhances engineering education. This paper presents rationale, curriculum supplements, and an approach to active learning that may be seamlessly incorporated into a traditional lecture-based engineering class. A framework of educational theory that structures the active learning experiences and includes consideration of learning…

Using DFT Methods to Study Activators in Optical Materials

DOE PAGES

Du, Mao-Hua

2015-08-17

Density functional theory (DFT) calculations of various activators (ranging from transition metal ions, rare-earth ions, ns 2 ions, to self-trapped and dopant-bound excitons) in phosphors and scintillators are reviewed. As a single-particle ground-state theory, DFT calculations cannot reproduce the experimentally observed optical spectra, which involve transitions between multi-electronic states. However, DFT calculations can generally provide sufficiently accurate structural relaxation and distinguish different hybridization strengths between an activator and its ligands in different host compounds. This is important because the activator-ligand interaction often governs the trends in luminescence properties in phosphors and scintillators, and can be used to search for newmore » materials. DFT calculations of the electronic structure of the host compound and the positions of the activator levels relative to the host band edges in scintillators are also important for finding optimal host-activator combinations for high light yields and fast scintillation response. Mn 4+ activated red phosphors, scintillators activated by Ce 3+, Eu 2+, Tl +, and excitons are shown as examples of using DFT calculations in phosphor and scintillator research.« less

Theory of Cooperative Activated Structural Relaxation in Polymer Nanocomposites Composed of Small and Sticky Particles

NASA Astrophysics Data System (ADS)

Xie, Shijie; Schweizer, Kenneth

Recently, Cheng, Sokolov and coworkers have discovered qualitatively new dynamic behavior (exceptionally large Tg and fragility increases, unusual thermal and viscoelastic responses) in polymer nanocomposites composed of nanoparticles comparable in size to a polymer segment which form physical bonds with both themselves and segments. We generalize the Elastically Collective Nonlinear Langevin Equation theory of deeply supercooled molecular and polymer liquids to study the cooperative activated hopping dynamics of this system based on the dynamic free energy surface concept. The theoretical calculations are consistent with segmental relaxation time measurements as a function of temperature and nanoparticle volume fraction, and also the nearly linear growth of Tg with NP loading; predictions are made for the influence of nonuniversal chemical effects. The theory suggests the alpha process involves strongly coupled activated motion of segments and nanoparticles, consistent with the observed negligible change of the heat capacity jump with filler loading. Based on cohesive energy calculations and transient network ideas, full structural relaxation is suggested to involve a second, slower bond dissociation process with distinctive features and implications.

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems.

PubMed

Ghosh, Soumen; Cramer, Christopher J; Truhlar, Donald G; Gagliardi, Laura

2017-04-01

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e. , systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. We recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functional theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet-triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet-triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.

Using self-determination theory to promote adolescent girls' physical activity: Exploring the theoretical fidelity of the Bristol Girls Dance Project.

PubMed

Sebire, Simon J; Kesten, Joanna M; Edwards, Mark J; May, Thomas; Banfield, Kathryn; Tomkinson, Keeley; Blair, Peter S; Bird, Emma L; Powell, Jane E; Jago, Russell

2016-05-01

To report the theory-based process evaluation of the Bristol Girls' Dance Project, a cluster-randomised controlled trial to increase adolescent girls' physical activity. A mixed-method process evaluation of the intervention's self-determination theory components comprising lesson observations, post-intervention interviews and focus groups. Four intervention dance lessons per dance instructor were observed, audio recorded and rated to estimate the use of need-supportive teaching strategies. Intervention participants (n = 281) reported their dance instructors' provision of autonomy-support. Semi-structured interviews with the dance instructors (n = 10) explored fidelity to the theory and focus groups were conducted with participants (n = 59) in each school to explore their receipt of the intervention and views on the dance instructors' motivating style. Although instructors accepted the theory-based approach, intervention fidelity was variable. Relatedness support was the most commonly observed need-supportive teaching behaviour, provision of structure was moderate and autonomy-support was comparatively low. The qualitative findings identified how instructors supported competence and developed trusting relationships with participants. Fidelity was challenged where autonomy provision was limited to option choices rather than input into the pace or direction of lessons and where controlling teaching styles were adopted, often to manage disruptive behaviour. The successes and challenges to achieving theoretical fidelity in the Bristol Girls' Dance Project may help explain the intervention effects and can more broadly inform the design of theory-based complex interventions aimed at increasing young people's physical activity in after-school settings.

Using self-determination theory to promote adolescent girls' physical activity: Exploring the theoretical fidelity of the Bristol Girls Dance Project

PubMed Central

Sebire, Simon J.; Kesten, Joanna M.; Edwards, Mark J.; May, Thomas; Banfield, Kathryn; Tomkinson, Keeley; Blair, Peter S.; Bird, Emma L.; Powell, Jane E.; Jago, Russell

2016-01-01

Objectives To report the theory-based process evaluation of the Bristol Girls' Dance Project, a cluster-randomised controlled trial to increase adolescent girls' physical activity. Design A mixed-method process evaluation of the intervention's self-determination theory components comprising lesson observations, post-intervention interviews and focus groups. Method Four intervention dance lessons per dance instructor were observed, audio recorded and rated to estimate the use of need-supportive teaching strategies. Intervention participants (n = 281) reported their dance instructors' provision of autonomy-support. Semi-structured interviews with the dance instructors (n = 10) explored fidelity to the theory and focus groups were conducted with participants (n = 59) in each school to explore their receipt of the intervention and views on the dance instructors' motivating style. Results Although instructors accepted the theory-based approach, intervention fidelity was variable. Relatedness support was the most commonly observed need-supportive teaching behaviour, provision of structure was moderate and autonomy-support was comparatively low. The qualitative findings identified how instructors supported competence and developed trusting relationships with participants. Fidelity was challenged where autonomy provision was limited to option choices rather than input into the pace or direction of lessons and where controlling teaching styles were adopted, often to manage disruptive behaviour. Conclusion The successes and challenges to achieving theoretical fidelity in the Bristol Girls' Dance Project may help explain the intervention effects and can more broadly inform the design of theory-based complex interventions aimed at increasing young people's physical activity in after-school settings. PMID:27175102

Collective learning modeling based on the kinetic theory of active particles.

PubMed

Burini, D; De Lillo, S; Gibelli, L

2016-03-01

This paper proposes a systems approach to the theory of perception and learning in populations composed of many living entities. Starting from a phenomenological description of these processes, a mathematical structure is derived which is deemed to incorporate their complexity features. The modeling is based on a generalization of kinetic theory methods where interactions are described by theoretical tools of game theory. As an application, the proposed approach is used to model the learning processes that take place in a classroom. Copyright © 2015 Elsevier B.V. All rights reserved.

Active Vibration Control of a Railway Vehicle Carbody Using Piezoelectric Elements

NASA Astrophysics Data System (ADS)

Molatefi, Habibollah; Ayoubi, Pejman; Mozafari, Hozhabr

2017-07-01

In recent years and according to modern transportation development, rail vehicles are manufactured lighter to achieve higher speed and lower transportation costs. On the other hand, weight reduction of rail vehicles leads to increase the structural vibration. In this study, Active Vibration Control of a rail vehicle using piezoelectric elements is investigated. The optimal control employed as the control approach regard to the first two modes of vibration. A simplified Car body structure is modeled in Matlab using the finite element theory by considering six DOF beam element and then the Eigen functions and mode shapes are derived. The surface roughness of different classes of rail tracks have been obtained using random vibration theory and applied to the secondary suspension as the excitation of the structure; Then piezoelectric mounted where the greatest moments were captured. The effectiveness of Piezoelectric in structural vibrations attenuation of car body is demonstrated through the state space equations and its effect on modal coefficient.

Cognitive Maps as a Way of Presenting the Dimension of Comparison within the History of Psychology.

ERIC Educational Resources Information Center

Diekhoff, George M.

1982-01-01

Describes how cognitive maps can help to stimulate discussion of the structural inter-relationships of psychological theory in college-level history of psychology classes. The author describes a cognitive mapping activity in which students pair prominent theorists and theories, rate their degrees of similarity, and graph the relationships of their…

Participation Structures as a Mediational Means: Learning Balinese Gamelan in the United States through Intent Participation, Mediated Discourse, and Distributed Cognition

ERIC Educational Resources Information Center

Jocuns, Andrew

2009-01-01

Participation has presented a complex unit of analysis for interactional sociolinguistics. In this study I add another dimension to participation by considering recent theories related to sociocultural activity theory--mediated discourse analysis and distributed cognition. Drawing on examples from "maguru panggul", the traditional…

NASA Sun-Earth Connections Theory Program: The Structure and Dynamics of the Solar Corona and Inner Heliosphere

NASA Technical Reports Server (NTRS)

Mikic, Zoran; Grebowsky, Joseph (Technical Monitor)

2001-01-01

This report covers technical progress during the first quarter of the second year of NASA Sun-Earth Connections Theory Program (SECTP). SAIC and the University of California, Irvine (UCI) have conducted research into theoretical modeling of active regions, the solar corona, and the inner heliosphere, using the MHD model.

Production, Comprehension, and Theories of the Mental Lexicon. CUNYForum, Numbers 5-6.

ERIC Educational Resources Information Center

Cowart, Wayne

Problems related to the structure of the mental lexicon are considered. The single access assumption, the passive memory assumption, and the heterogeneous memory assumption are rejected in favor of the theory which assumes several active memories, each able to store expression based on only one homogenous set of abstract primitives. One lexicon…

Schools and the Neo-Rationalist Model of Organizations. A Report from the SIAu, SABO and PeO Projects. Uppsala Reports on Education 17.

ERIC Educational Resources Information Center

Berg, Gunnar

Educational organizations, this paper asserts, are best described using a neorationalist model, which analyzes organizations as social instruments, acknowledges structural conflict, and views individuals as active participants. The paper examines traditional and modern rationalist organization theories and contrasts these with systems theory; it…

The Dynamic Structure of Everyday Life

DTIC Science & Technology

1988-10-12

Computational theories of action have generally understood the organized nature of human activity in terms of the construction and execution of...led to grossly impractical technical proposals. I would like to propose an alternative view of human activity . According to this view, contingency is

Metaphorically Feeling: Comprehending Textural Metaphors Activates Somatosensory Cortex

ERIC Educational Resources Information Center

Lacey, Simon; Stilla, Randall; Sathian, K.

2012-01-01

Conceptual metaphor theory suggests that knowledge is structured around metaphorical mappings derived from physical experience. Segregated processing of object properties in sensory cortex allows testing of the hypothesis that metaphor processing recruits activity in domain-specific sensory cortex. Using functional magnetic resonance imaging…

Theoretical and experimental investigations of superconductivity. Amorphous semiconductors, superconductivity and magnetism

NASA Technical Reports Server (NTRS)

Cohen, M. H.

1973-01-01

The research activities from 1 March 1963 to 28 February 1973 are summarized. Major lectures are listed along with publications on superconductivity, superfluidity, electronic structures and Fermi surfaces of metals, optical spectra of solids, electronic structure of insulators and semiconductors, theory of magnetic metals, physics of surfaces, structures of metals, and molecular physics.

NASA Sun-Earth Connections Theory Program: The Structure and Dynamics of the Solar Corona and Inner Heliosphere

NASA Technical Reports Server (NTRS)

Mikic, Zoran; Grebowsky, Joseph M. (Technical Monitor)

2001-01-01

This report covers technical progress during the fourth quarter of the second year of NASA Sun-Earth Connections Theory Program (SECTP) contract 'The Structure and Dynamics of the Solar Corona and Inner Heliosphere,' NAS5-99188, between NASA and Science Applications International Corporation, and covers the period May 16,2001 to August 15, 2001. Under this contract SAIC and the University of California, Irvine (UCI) have conducted research into theoretical modeling of active regions, the solar corona, and the inner heliosphere, using the MHD model.

Emotion and Theory of Mind in Schizophrenia-Investigating the Role of the Cerebellum.

PubMed

Mothersill, Omar; Knee-Zaska, Charlotte; Donohoe, Gary

2016-06-01

Social cognitive dysfunction, including deficits in facial emotion recognition and theory of mind, is a core feature of schizophrenia and more strongly predicts functional outcome than neurocognition alone. Although traditionally considered to play an important role in motor coordination, the cerebellum has been suggested to play a role in emotion processing and theory of mind, and also shows structural and functional abnormalities in schizophrenia. The aim of this systematic review was to investigate the specific role of the cerebellum in emotion and theory of mind deficits in schizophrenia using previously published functional neuroimaging studies. PubMed and PsycINFO were used to search for all functional neuroimaging studies reporting altered cerebellum activity in schizophrenia patients during emotion processing or theory of mind tasks, published until December 2014. Overall, 14 functional neuroimaging studies were retrieved. Most emotion studies reported lower cerebellum activity in schizophrenia patients relative to healthy controls. In contrast, the theory of mind studies reported mixed findings. Altered activity was observed across several posterior cerebellar regions involved in emotion and cognition. Weaker cerebellum activity in schizophrenia patients relative to healthy controls during emotion processing may contribute to blunted affect and reduced ability to recognise emotion in others. This research could be expanded by examining the relationship between cerebellum function, symptomatology and behaviour, and examining cerebellum functional connectivity in patients during emotion and theory of mind tasks.

Attitudes and exercise adherence: test of the Theories of Reasoned Action and Planned Behaviour.

PubMed

Smith, R A; Biddle, S J

1999-04-01

Three studies of exercise adherence and attitudes are reported that tested the Theory of Reasoned Action and the Theory of Planned Behaviour. In a prospective study of adherence to a private fitness club, structural equation modelling path analysis showed that attitudinal and social normative components of the Theory of Reasoned Action accounted for 13.1% of the variance in adherence 4 months later, although only social norm significantly predicted intention. In a second study, the Theory of Planned Behaviour was used to predict both physical activity and sedentary behaviour. Path analyses showed that attitude and perceived control, but not social norm, predicted total physical activity. Physical activity was predicted from intentions and control over sedentary behaviour. Finally, an intervention study with previously sedentary adults showed that intentions to be active measured at the start and end of a 10-week intervention were associated with the planned behaviour variables. A multivariate analysis of variance revealed no significant multivariate effects for time on the planned behaviour variables measured before and after intervention. Qualitative data provided evidence that participants had a positive experience on the intervention programme and supported the role of social normative factors in the adherence process.

Theorising big IT programmes in healthcare: strong structuration theory meets actor-network theory.

PubMed

Greenhalgh, Trisha; Stones, Rob

2010-05-01

The UK National Health Service is grappling with various large and controversial IT programmes. We sought to develop a sharper theoretical perspective on the question "What happens - at macro-, meso- and micro-level - when government tries to modernise a health service with the help of big IT?" Using examples from data fragments at the micro-level of clinical work, we considered how structuration theory and actor-network theory (ANT) might be combined to inform empirical investigation. Giddens (1984) argued that social structures and human agency are recursively linked and co-evolve. ANT studies the relationships that link people and technologies in dynamic networks. It considers how discourses become inscribed in data structures and decision models of software, making certain network relations irreversible. Stones' (2005) strong structuration theory (SST) is a refinement of Giddens' work, systematically concerned with empirical research. It views human agents as linked in dynamic networks of position-practices. A quadripartite approcach considers [a] external social structures (conditions for action); [b] internal social structures (agents' capabilities and what they 'know' about the social world); [c] active agency and actions and [d] outcomes as they feed back on the position-practice network. In contrast to early structuration theory and ANT, SST insists on disciplined conceptual methodology and linking this with empirical evidence. In this paper, we adapt SST for the study of technology programmes, integrating elements from material interactionism and ANT. We argue, for example, that the position-practice network can be a socio-technical one in which technologies in conjunction with humans can be studied as 'actants'. Human agents, with their complex socio-cultural frames, are required to instantiate technology in social practices. Structurally relevant properties inscribed and embedded in technological artefacts constrain and enable human agency. The fortunes of healthcare IT programmes might be studied in terms of the interplay between these factors. Copyright 2010 Elsevier Ltd. All rights reserved.

Synthesis, Density Functional Theory (DFT), Urease Inhibition and Antimicrobial Activities of 5-Aryl Thiophenes Bearing Sulphonylacetamide Moieties.

PubMed

Noreen, Mnaza; Rasool, Nasir; Gull, Yasmeen; Zubair, Muhammad; Mahmood, Tariq; Ayub, Khurshid; Nasim, Faiz-Ul-Hassan; Yaqoob, Asma; Zia-Ul-Haq, Muhammad; de Feo, Vincenzo

2015-11-05

A variety of novel 5-aryl thiophenes 4a-g containing sulphonylacetamide (sulfacetamide) groups were synthesized in appreciable yields via Pd[0] Suzuki cross coupling reactions. The structures of these newly synthesized compounds were determined using spectral data and elemental analysis. Density functional theory (DFT) studies were performed using the B3LYP/6-31G (d, p) basis set to gain insight into their structural properties. Frontier molecular orbital (FMOs) analysis of all compounds 4a-g was computed at the same level of theory to get an idea about their kinetic stability. The molecular electrostatic potential (MEP) mapping over the entire stabilized geometries of the molecules indicated the reactive sites. First hyperpolarizability analysis (nonlinear optical response) were simulated at the B3LYP/6-31G (d, p) level of theory as well. The compounds were further evaluated for their promising antibacterial and anti-urease activities. In this case, the antibacterial activities were estimated by the agar well diffusion method, whereas the anti-urease activities of these compounds were determined using the indophenol method by quantifying the evolved ammonia produced. The results revealed that all the sulfacetamide derivatives displayed antibacterial activity against Bacillus subtiles, Escherichia coli, Staphylococcus aureus, Shigella dysenteriae, Salmonella typhae, Pseudomonas aeruginosa at various concentrations. Furthermore, the compound 4g N-((5-(4-chlorophenyl)thiophen-2-yl)sulfonyl) acetamide showed excellent urease inhibition with percentage inhibition activity ~46.23 ± 0.11 at 15 µg/mL with IC50 17.1 µg/mL. Moreover, some other compounds 4a-f also exhibited very good inhibition against urease enzyme.

Density functional theory molecular modeling and antimicrobial behaviour of selected 1,2,3,4,5,6,7,8-octahydroacridine-N(10)-oxides

NASA Astrophysics Data System (ADS)

Marinescu, Maria; Cinteza, Ludmila Otilia; Marton, George Iuliu; Marutescu, Luminita Gabriela; Chifiriuc, Mariana-Carmen; Constantinescu, Catalin

2017-09-01

A series of 9-substituted 1,2,3,4,5,6,7,8-octahydroacridine-N(10)-oxides is evaluated against 12 bacterial and fungal strains, for their microbicidal and anti-pathogenic features. The largest spectrum of the antibacterial activity is evidenced for the nitro- (2b) and hydroxy- (5b) N-oxides, followed by the amino-N-oxide (3b). Density functional theory (DFT) modeling of the molecular structure and frontier molecular orbitals, i.e. highest occupied/lowest unoccupied molecular orbital (HOMO/LUMO), is accomplished by using the GAMESS 2012 software at M11/ktzvp level of theory in order to find their structural and electronic parameters. We show that the planarity of the molecules and the presence of the electron withdrawing group are advantages for its antimicrobial activity. Finally, we briefly present and discuss results on the processing of such compounds into thin films and hybrid structures by laser-assisted techniques, i.e. matrix-assisted pulsed laser evaporation (MAPLE) or laser-induced forward transfer (LIFT), to provide simple and environmental friendly, state-of-the-art solutions for antimicrobial/medical coatings and devices.

A Psychometric Approach to Theory-Based Behavior Change Intervention Development: Example From the Colorado Meaning-Activity Project.

PubMed

Masters, Kevin S; Ross, Kaile M; Hooker, Stephanie A; Wooldridge, Jennalee L

2018-05-18

There has been a notable disconnect between theories of behavior change and behavior change interventions. Because few interventions are both explicitly and adequately theory-based, investigators cannot assess the impact of theory on intervention effectiveness. Theory-based interventions, designed to deliberately engage the theory's proposed mechanisms of change, are needed to adequately test theories. Thus, systematic approaches to theory-based intervention development are needed. This article will introduce and discuss the psychometric method of developing theory-based interventions. The psychometric approach to intervention development utilizes basic psychometric principles at each step of the intervention development process in order to build a theoretically driven intervention to, subsequently, be tested in process (mechanism) and outcome studies. Five stages of intervention development are presented as follows: (i) Choice of theory; (ii) Identification and characterization of key concepts and expected relations; (iii) Intervention construction; (iv) Initial testing and revision; and (v) Empirical testing of the intervention. Examples of this approach from the Colorado Meaning-Activity Project (COMAP) are presented. Based on self-determination theory integrated with meaning or purpose, and utilizing a motivational interviewing approach, the COMAP intervention is individually based with an initial interview followed by smart phone-delivered interventions for increasing daily activity. The psychometric approach to intervention development is one method to ensure careful consideration of theory in all steps of intervention development. This structured approach supports developing a research culture that endorses deliberate and systematic operationalization of theory into behavior change intervention from the outset of intervention development.

Synthesis, spectroscopic, crystal structure, biological activities and theoretical studies of 2-[(2E)-2-(2-chloro-6-fluorobenzylidene)hydrazinyl]pyridine

NASA Astrophysics Data System (ADS)

Dilek Özçelik, Nefise; Tunç, Tuncay; Çatak Çelik, Raziye; Erzengin, Mahmut; Özışık, Hacı

2017-05-01

We report in this paper the synthesis, spectroscopic, crystal structure, biological activities and theoretical results of the title compound. The crystal structure was defined by the X-ray diffraction (XRD) method. In addition, this newly synthesized hydrazone derivative was also subjected to its possible antioxidant activity with free radical scavenging ability of 2,2-diphenyl-1-picrylhydrazyl (DPPH) radicals using butylated hydroxytoluene (BHT) as standard antioxidant. The structural calculations were performed by the density functional theory using the B3LYP method with 6-311++G(2d,2p) basis set. The calculated values were compared with experimental results.

High-throughput materials discovery and development: breakthroughs and challenges in the mapping of the materials genome

NASA Astrophysics Data System (ADS)

Buongiorno Nardelli, Marco

High-Throughput Quantum-Mechanics computation of materials properties by ab initio methods has become the foundation of an effective approach to materials design, discovery and characterization. This data driven approach to materials science currently presents the most promising path to the development of advanced technological materials that could solve or mitigate important social and economic challenges of the 21st century. In particular, the rapid proliferation of computational data on materials properties presents the possibility to complement and extend materials property databases where the experimental data is lacking and difficult to obtain. Enhanced repositories such as AFLOWLIB open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various properties. The practical realization of these opportunities depends almost exclusively on the the design of efficient algorithms for electronic structure simulations of realistic material systems beyond the limitations of the current standard theories. In this talk, I will review recent progress in theoretical and computational tools, and in particular, discuss the development and validation of novel functionals within Density Functional Theory and of local basis representations for effective ab-initio tight-binding schemes. Marco Buongiorno Nardelli is a pioneer in the development of computational platforms for theory/data/applications integration rooted in his profound and extensive expertise in the design of electronic structure codes and in his vision for sustainable and innovative software development for high-performance materials simulations. His research activities range from the design and discovery of novel materials for 21st century applications in renewable energy, environment, nano-electronics and devices, the development of advanced electronic structure theories and high-throughput techniques in materials genomics and computational materials design, to an active role as community scientific software developer (QUANTUM ESPRESSO, WanT, AFLOWpi)

Characterization of electronic structure and physicochemical properties of antiparasitic nifurtimox analogues: A theoretical study

NASA Astrophysics Data System (ADS)

Soriano-Correa, Catalina; Raya, A.; Esquivel, Rodolfo O.

American trypanosomiasis, also known as Chagas' disease, is caused by Trypanosoma cruzi (T. cruzi). It is well known that trypanosomes, and particularly T. cruzi, are highly sensitive towards oxidative stress, i.e., to compounds than are able to produce free radicals. Generally, nifurtimox (NFX) and benznidazol are most effective in the acute phase of the disease; therefore, nitroheterocycles constitute good models to design other nitrocompounds with specific biological characteristics. Thus, we have performed an ab initio study at the Hartree-Fock and Density Functional Theory levels of theory of several NFX analogues recently synthesized, to characterize them by obtaining their electronic, structural, and physicochemical properties, which might be linked to the observed antichagasic activity. The antitrypanosomal activity scale previously reported for the NFX analogues studied in this work is in good agreement with our theoretical results, from which we can conclude that the activity seems to be related to the reactivity along with the acidity observed for the most active molecules.

Increasing Children's Voluntary Physical Activity Outside of School Hours Through Targeting Social Cognitive Theory Variables.

PubMed

Annesi, James J; Walsh, Stephanie M; Greenwood, Brittney L

2016-10-01

Volume of moderate-to-vigorous physical activity completed during the elementary school day is insufficient, and associated with health risks. Improvements in theory-based psychosocial factors might facilitate increased out-of-school physical activity. A behaviorally based after-school care protocol, Youth Fit 4 Life, was tested for its association with increased voluntary, out-of-school physical activity and improvements in its theory-based psychosocial predictors in 9- to 12-year-olds. Increases over 12 weeks in out-of-school physical activity, and improvements in self-regulation for physical activity, exercise self-efficacy, and mood, were significantly greater in the Youth Fit 4 Life group (n = 88) when contrasted with a typical care control group (n = 57). Changes in the 3 psychosocial variables significantly mediated the group-physical activity change relationship (R(2) = .31, P < .001). Change in self-regulation was a significant independent mediator, and had a reciprocal relationship with change in out-of-school physical activity. In the Youth Fit 4 Life group, occurrence of 300 min/wk of overall physical activity increased from 41% to 71%. Targeting theory-based psychosocial changes within a structured after-school care physical activity program was associated with increases in children's overall time being physically active. After replication, large scale application will be warranted. © The Author(s) 2016.

Mode-coupling theory for active Brownian particles

NASA Astrophysics Data System (ADS)

Liluashvili, Alexander; Ónody, Jonathan; Voigtmann, Thomas

2017-12-01

We present a mode-coupling theory (MCT) for the slow dynamics of two-dimensional spherical active Brownian particles (ABPs). The ABPs are characterized by a self-propulsion velocity v0 and by their translational and rotational diffusion coefficients Dt and Dr, respectively. Based on the integration-through-transients formalism, the theory requires as input only the equilibrium static structure factors of the passive system (where v0=0 ). It predicts a nontrivial idealized-glass-transition diagram in the three-dimensional parameter space of density, self-propulsion velocity, and rotational diffusivity that arise because at high densities, the persistence length of active swimming ℓp=v0/Dr interferes with the interaction length ℓc set by the caging of particles. While the low-density dynamics of ABPs is characterized by a single Péclet number Pe=v02/DrDt , close to the glass transition the dynamics is found to depend on Pe and ℓp separately. At fixed density, increasing the self-propulsion velocity causes structural relaxation to speed up, while decreasing the persistence length slows down the relaxation. The active-MCT glass is a nonergodic state that is qualitatively different from the passive glass. In it, correlations of initial density fluctuations never fully decay, but also an infinite memory of initial orientational fluctuations is retained in the positions.

An account of the Speech-to-Song Illusion using Node Structure Theory.

PubMed

Castro, Nichol; Mendoza, Joshua M; Tampke, Elizabeth C; Vitevitch, Michael S

2018-01-01

In the Speech-to-Song Illusion, repetition of a spoken phrase results in it being perceived as if it were sung. Although a number of previous studies have examined which characteristics of the stimulus will produce the illusion, there is, until now, no description of the cognitive mechanism that underlies the illusion. We suggest that the processes found in Node Structure Theory that are used to explain normal language processing as well as other auditory illusions might also account for the Speech-to-Song Illusion. In six experiments we tested whether the satiation of lexical nodes, but continued priming of syllable nodes may lead to the Speech-to-Song Illusion. The results of these experiments provide evidence for the role of priming, activation, and satiation as described in Node Structure Theory as an explanation of the Speech-to-Song Illusion.

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

PubMed

Saeed, Faisal; Salim, Naomie; Abdo, Ammar

2013-07-01

Many consensus clustering methods have been applied in different areas such as pattern recognition, machine learning, information theory and bioinformatics. However, few methods have been used for chemical compounds clustering. In this paper, an information theory and voting based algorithm (Adaptive Cumulative Voting-based Aggregation Algorithm A-CVAA) was examined for combining multiple clusterings of chemical structures. The effectiveness of clusterings was evaluated based on the ability of the clustering method to separate active from inactive molecules in each cluster, and the results were compared with Ward's method. The chemical dataset MDL Drug Data Report (MDDR) and the Maximum Unbiased Validation (MUV) dataset were used. Experiments suggest that the adaptive cumulative voting-based consensus method can improve the effectiveness of combining multiple clusterings of chemical structures. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Impact of Protection Motivation Theory and General Deterrence Theory on the Behavioral Intention to Implement and Misuse Active Cyber Defense

ERIC Educational Resources Information Center

White, Jautau Kelton

2017-01-01

Current cybersecurity measures have become a major concern for commercial organizations in the United States. As the cyber-attack landscape expands and the skills and knowledge of the cyber-attacker become broader, the current measures that are taken and the laws structured around them are making it increasingly difficult for commercial…

Analytical structure, dynamics, and coarse graining of a kinetic model of an active fluid

NASA Astrophysics Data System (ADS)

Gao, Tong; Betterton, Meredith D.; Jhang, An-Sheng; Shelley, Michael J.

2017-09-01

We analyze one of the simplest active suspensions with complex dynamics: a suspension of immotile "extensor" particles that exert active extensile dipolar stresses on the fluid in which they are immersed. This is relevant to several experimental systems, such as recently studied tripartite rods that create extensile flows by consuming a chemical fuel. We first describe the system through a Doi-Onsager kinetic theory based on microscopic modeling. This theory captures the active stresses produced by the particles that can drive hydrodynamic instabilities, as well as the steric interactions of rodlike particles that lead to nematic alignment. This active nematic system yields complex flows and disclination defect dynamics very similar to phenomenological Landau-deGennes Q -tensor theories for active nematic fluids, as well as by more complex Doi-Onsager theories for polar microtubule-motor-protein systems. We apply the quasiequilibrium Bingham closure, used to study suspensions of passive microscopic rods, to develop a nonstandard Q -tensor theory. We demonstrate through simulation that this B Q -tensor theory gives an excellent analytical and statistical accounting of the suspension's complex dynamics, at a far reduced computational cost. Finally, we apply the B Q -tensor model to study the dynamics of extensor suspensions in circular and biconcave domains. In circular domains, we reproduce previous results for systems with weak nematic alignment, but for strong alignment we find unusual dynamics with activity-controlled defect production and absorption at the boundaries of the domain. In biconcave domains, a Fredericks-like transition occurs as the width of the neck connecting the two disks is varied.

PREDICTION OF THE SOLUBILITY, ACTIVITY COEFFICIENT AND LIQUID/LIQUID PARTITION COEFFICIENT OF ORGANIC COMPOUNDS

EPA Science Inventory

Solvation models, based on fundamental chemical structure theory, were developed in the SPARC mechanistic tool box to predict a large array of physical properties of organic compounds in water and in non-aqueous solvents strictly from molecular structure. The SPARC self-interact...

Notional-Functional Syllabus: From Theory to Classroom Applications.

ERIC Educational Resources Information Center

Knop, Constance K.

A notional-functional syllabus is a set of materials to be learned by students of a second language. While learning to perform communicative activities, students practice language structures that refer to certain situations and ideas (notions). The language structures are organized to express different interactions (functions) that are possible…

Adolescent Leisure Dimensions, Psychosocial Adjustment, and Gender Effects

ERIC Educational Resources Information Center

Bradley, Graham L.; Inglis, Brad C.

2012-01-01

Leisure provides the context for much of adolescent behaviour and development. While both theory and research point to the benefits of participation in leisure activities that are highly structured, the association between structured leisure and psychosocial adjustment is not uniformly high. This paper presents a model of adolescent leisure…

Theory-Based Active Ingredients of Effective Treatments for Substance Use Disorders

PubMed Central

Moos, Rudolf H.

2007-01-01

This paper describes four related theories that specify common social processes that protect individuals from developing substance use disorders and may underlie effective psychosocial treatments for these disorders: social control theory, behavioral economics and behavioral choice theory, social learning theory, and stress and coping theory. It then provides an overview of the rationale and evidence for four effective psychosocial treatments for substance use disorders: motivational interviewing and motivational enhancement therapy, 12-step facilitation treatment, cognitive-behavioral treatment and behavioral family counseling, and contingency management and community reinforcement approaches. The presumed active ingredients of these treatments are described in terms of how they exemplify the social processes highlighted by the four theories. The identified common components of effective treatment include support, goal direction, and structure; an emphasis on rewards that compete with substance use, a focus on abstinence-oriented norms and models, and attempts to develop self-efficacy and coping skills. Several issues that need to be addressed to enhance our understanding of the active ingredients involved in effective treatment are discussed, including how to develop measures of these ingredients, how well the ingredients predict outcomes and influence conceptually comparable aspects of clients’ life contexts, and how much their influence varies depending upon clients’ demographic and personal characteristics. PMID:17129682

Theory-based active ingredients of effective treatments for substance use disorders.

PubMed

Moos, Rudolf H

2007-05-11

This paper describes four related theories that specify common social processes that protect individuals from developing substance use disorders and may underlie effective psychosocial treatments for these disorders: social control theory, behavioral economics and behavioral choice theory, social learning theory, and stress and coping theory. It then provides an overview of the rationale and evidence for four effective psychosocial treatments for substance use disorders: motivational interviewing and motivational enhancement therapy, 12-step facilitation treatment, cognitive-behavioral treatment and behavioral family counseling, and contingency management and community reinforcement approaches. The presumed active ingredients of these treatments are described in terms of how they exemplify the social processes highlighted by the four theories. The identified common components of effective treatment include support, goal direction, and structure; an emphasis on rewards that compete with substance use, a focus on abstinence-oriented norms and models, and attempts to develop self-efficacy and coping skills. Several issues that need to be addressed to enhance our understanding of the active ingredients involved in effective treatment are discussed, including how to develop measures of these ingredients, how well the ingredients predict outcomes and influence conceptually comparable aspects of clients' life contexts, and how much their influence varies depending upon clients' demographic and personal characteristics.

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

DOE PAGES

Ghosh, Soumen; Cramer, Christopher J.; Truhlar, Donald G.; ...

2017-01-19

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functionalmore » theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.« less

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghosh, Soumen; Cramer, Christopher J.; Truhlar, Donald G.

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functionalmore » theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.« less

Goals and intentions mediate efficacy beliefs and declining physical activity in high school girls.

PubMed

Dishman, Rod K; Saunders, Ruth P; Felton, Gwen; Ward, Dianne S; Dowda, Marsha; Pate, Russ R

2006-12-01

According to theory, girls who set goals about increasing their physical activity and who are dissatisfied with their current activity level are likely to form intentions to be active and to carry out those intentions, especially if they have high efficacy and control beliefs about being physically active. We tested those ideas while observing naturally occurring change during high school. A cohort of 431 black and white girls was tested at the end of their 9th- and 12th-grade academic years. Confirmatory factor analysis established the structural invariance of the measures across the 3-year study period. Structural equation modeling and panel analysis were used to determine whether changes in goal setting and satisfaction would mediate relations of self-efficacy and perceived behavioral control with changes in intention and physical activity. Testing occurred between February and May in 1999 and 2004. Data were analyzed in 2006. Goal setting and intention mediated the indirect relation between self-efficacy and change in physical activity. Perceived behavioral control and physical activity change were related directly and also indirectly by a path mediated through satisfaction and intention. Black girls had lower self-efficacy, but changes in other variables were unrelated to race. These observations of longitudinal relations elaborate application of self-efficacy theory and the theory of planned behavior to physical activity by showing that goal setting and satisfaction mediate the relations of self-efficacy and perceived behavioral control with changes in intention and physical activity. The results encourage additional research to identify the sources and development of physical activity goals, and their attainment, among girls, and whether experimental manipulation of goals and intentions can mitigate the decline in girls' physical activity during high school.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liakh, Dmitry I

While the formalism of multiresolution analysis (MRA), based on wavelets and adaptive integral representations of operators, is actively progressing in electronic structure theory (mostly on the independent-particle level and, recently, second-order perturbation theory), the concepts of multiresolution and adaptivity can also be utilized within the traditional formulation of correlated (many-particle) theory which is based on second quantization and the corresponding (generally nonorthogonal) tensor algebra. In this paper, we present a formalism called scale-adaptive tensor algebra (SATA) which exploits an adaptive representation of tensors of many-body operators via the local adjustment of the basis set quality. Given a series of locallymore » supported fragment bases of a progressively lower quality, we formulate the explicit rules for tensor algebra operations dealing with adaptively resolved tensor operands. The formalism suggested is expected to enhance the applicability and reliability of local correlated many-body methods of electronic structure theory, especially those directly based on atomic orbitals (or any other localized basis functions).« less

Recent activities within the Aeroservoelasticity Branch at the NASA Langley Research Center

NASA Technical Reports Server (NTRS)

Noll, Thomas E.; Perry, Boyd, III; Gilbert, Michael G.

1989-01-01

The objective of research in aeroservoelasticity at the NASA Langley Research Center is to enhance the modeling, analysis, and multidisciplinary design methodologies for obtaining multifunction digital control systems for application to flexible flight vehicles. Recent accomplishments are discussed, and a status report on current activities within the Aeroservoelasticity Branch is presented. In the area of modeling, improvements to the Minimum-State Method of approximating unsteady aerodynamics are shown to provide precise, low-order aeroservoelastic models for design and simulation activities. Analytical methods based on Matched Filter Theory and Random Process Theory to provide efficient and direct predictions of the critical gust profile and the time-correlated gust loads for linear structural design considerations are also discussed. Two research projects leading towards improved design methodology are summarized. The first program is developing an integrated structure/control design capability based on hierarchical problem decomposition, multilevel optimization and analytical sensitivities. The second program provides procedures for obtaining low-order, robust digital control laws for aeroelastic applications. In terms of methodology validation and application the current activities associated with the Active Flexible Wing project are reviewed.

In Vitro Antioxidant Activity of Selected 4-Hydroxy-chromene-2-one Derivatives—SAR, QSAR and DFT Studies

PubMed Central

Mladenović, Milan; Mihailović, Mirjana; Bogojević, Desanka; Matić, Sanja; Nićiforović, Neda; Mihailović, Vladimir; Vuković, Nenad; Sukdolak, Slobodan; Solujić, Slavica

2011-01-01

The series of fifteen synthesized 4-hydroxycoumarin derivatives was subjected to antioxidant activity evaluation in vitro, through total antioxidant capacity, 1,1-diphenyl-2-picryl-hydrazyl (DPPH), hydroxyl radical, lipid peroxide scavenging and chelating activity. The highest activity was detected during the radicals scavenging, with 2b, 6b, 2c, and 4c noticed as the most active. The antioxidant activity was further quantified by the quantitative structure-activity relationships (QSAR) studies. For this purpose, the structures were optimized using Paramethric Method 6 (PM6) semi-empirical and Density Functional Theory (DFT) B3LYP methods. Bond dissociation enthalpies of coumarin 4-OH, Natural Bond Orbital (NBO) gained hybridization of the oxygen, acidity of the hydrogen atom and various molecular descriptors obtained, were correlated with biological activity, after which we designed 20 new antioxidant structures, using the most favorable structural motifs, with much improved predicted activity in vitro. PMID:21686153

Putting Structure to Flipped Classrooms Using Team-Based Learning

ERIC Educational Resources Information Center

Jakobsen, Krisztina V.; Knetemann, Megan

2017-01-01

Current educational practices and cognitive-developmental theories emphasize the importance of active participation in the learning environment, and they suggest that the first, and arguably most important, step to creating a better learning environment is to make learning an active and reciprocal process. Flipped classrooms, in which students…

Planning and Facilitating Debriefs of Experiential Learning Activities in Skills-Based Health Education

ERIC Educational Resources Information Center

Johns, Judith A.; Moyer, Matthew T.; Gasque, Lisa M.

2017-01-01

Purpose: This paper highlights the importance of conducting structured, student-centered discussions, known as debriefs, following experiential learning activities in health education. Drawing upon Kolb's experiential learning theory and literature from scholars in simulation-based training, the authors outline key considerations for planning and…

Mathemagenic Activities Program: [Reports on Cognitive/Language Development].

ERIC Educational Resources Information Center

Smock, Charles D., Ed.

This set of 13 research reports, bulletins and papers is a product of the Mathemagenic Activities Program (MAP) for early childhood education of the University of Georgia Follow Through Program. Based on Piagetian theory, the MAP provides sequentially structured sets of curriculum materials and processes that are designed to continually challenge…

Research in the comprehension of engineering lectures by non-native speakers

NASA Technical Reports Server (NTRS)

Olsen, L. A.; Huckin, T. N.

1981-01-01

Failure by foreign students to perceive the rhetorical structure or overall organization of an engineering lecture, rendering them unable to understand it, is discussed. Equally serious failure by such students to perceive the organizing role of theory in structuring the activities in their field is reported. Failure to identify the role of theory in the problem-solving process that underlies engineering is emphasized. Engineering was not seen as a series of on-going problems where each stage of solution exposed new problems to be solved. Implications for course planners and material designers are discussed.

Molecular docking and spectroscopic investigations aided by density functional theory of Parkinson's drug 2-(3,4-dihydroxyphenyl)ethylamine

NASA Astrophysics Data System (ADS)

Sherlin, Y. Sheeba; Vijayakumar, T.; Roy, S. D. D.; Jayakumar, V. S.

2018-05-01

Molecular geometry of Parkinson's drug 2-(3,4-Dihydroxyphenyl)ethylamine hydrochloride (Dopamine, DA) has been evaluated and compared with experimental XRD data. Molecular docking and vibrational spectral analysis of DA have been carried out using FT-Raman and FT-IR spectra aided by Density Functional Theory at B3LYP/6-311++G(d,p). The present investigation deals with the analysis of structural and spectral features responsible for drug activities, nature of hydrogen bonding interactions of the molecule and the correlation of Parkinson's nature with its molecular structural features.

A Kinetic-MHD Theory for the Self-Consistent Energy Exchange Between Energetic Particles and Active Small-scale Flux Ropes

NASA Astrophysics Data System (ADS)

le Roux, J. A.

2017-12-01

We developed previously a focused transport kinetic theory formalism with Fokker-plank coefficients (and its Parker transport limit) to model large-scale energetic particle transport and acceleration in solar wind regions with multiple contracting and merging small-scale flux ropes on MHD (inertial) scales (Zank et al. 2014; le Roux et al. 2015). The theory unifies the main acceleration mechanisms identified in particle simulations for particles temporarily trapped in such active flux rope structures, such as acceleration by the parallel electric field in reconnection regions between merging flux ropes, curvature drift acceleration in incompressible/compressible contracting and merging flux ropes, and betatron acceleration (e.g., Dahlin et al 2016). Initial analytical solutions of the Parker transport equation in the test particle limit showed that the energetic particle pressure from efficient flux-rope energization can potentially be high in turbulent solar wind regions containing active flux-rope structures. This requires taking into account the back reaction of energetic particles on flux ropes to more accurately determine the efficiency of energetic particles acceleration by small-scale flux ropes. To accomplish this goal we developed recently an extension of the kinetic theory to a kinetic-MHD level. We will present the extended theory showing the focused transport equation to be coupled to a solar wind MHD transport equation for small-scale flux-rope energy density extracted from a recently published nearly incompressible theory for solar wind MHD turbulence with a plasma beta of 1 (Zank et al. 2017). In the flux-rope transport equation appears new expressions for the damping/growth rates of flux-rope energy derived from assuming energy conservation in the interaction between energetic particles and small-scale flux ropes for all the main flux-rope acceleration mechanisms, whereas previous expressions for average particle acceleration rates have been explored in more detail. Future applications will involve exploring the relative role of diffusive shock and flux-ropes acceleration in the vicinity of traveling shocks in the supersonic solar wind near Earth where many flux-rope structures were detected recently (Hu et al 2017, this session).

Mrs. Malaprop's Neighborhood: Using Word Errors to Reveal Neighborhood Structure

ERIC Educational Resources Information Center

Goldrick, Matthew; Folk, Jocelyn R.; Rapp, Brenda

2010-01-01

Many theories of language production and perception assume that in the normal course of processing a word, additional non-target words (lexical neighbors) become active. The properties of these neighbors can provide insight into the structure of representations and processing mechanisms in the language processing system. To infer the properties of…

Representation of molecular structure using quantum topology with inductive logic programming in structure-activity relationships.

PubMed

Buttingsrud, Bård; Ryeng, Einar; King, Ross D; Alsberg, Bjørn K

2006-06-01

The requirement of aligning each individual molecule in a data set severely limits the type of molecules which can be analysed with traditional structure activity relationship (SAR) methods. A method which solves this problem by using relations between objects is inductive logic programming (ILP). Another advantage of this methodology is its ability to include background knowledge as 1st-order logic. However, previous molecular ILP representations have not been effective in describing the electronic structure of molecules. We present a more unified and comprehensive representation based on Richard Bader's quantum topological atoms in molecules (AIM) theory where critical points in the electron density are connected through a network. AIM theory provides a wealth of chemical information about individual atoms and their bond connections enabling a more flexible and chemically relevant representation. To obtain even more relevant rules with higher coverage, we apply manual postprocessing and interpretation of ILP rules. We have tested the usefulness of the new representation in SAR modelling on classifying compounds of low/high mutagenicity and on a set of factor Xa inhibitors of high and low affinity.

Implementation of input command shaping to reduce vibration in flexible space structures

NASA Technical Reports Server (NTRS)

Chang, Kenneth W.; Seering, Warren P.; Rappole, B. Whitney

1992-01-01

Viewgraphs on implementation of input command shaping to reduce vibration in flexible space structures are presented. Goals of the research are to explore theory of input command shaping to find an efficient algorithm for flexible space structures; to characterize Middeck Active Control Experiment (MACE) test article; and to implement input shaper on the MACE structure and interpret results. Background on input shaping, simulation results, experimental results, and future work are included.

Reconsidering change and continuity in later life: toward an innovation theory of successful aging.

PubMed

Nimrod, Galit; Kleiber, Douglas A

2007-01-01

This article examines the patterns and meanings of innovation in the activities of a group of retirees with an eye toward understanding the place and value of innovation in the aging process. Starting with a consideration of continuity theory, as a perspective that simply describes typical patterns of activity, and activity theory that prescribes expansion of activities as a key to well-being, this article highlights the characteristics, meanings and perceived benefits of a wide variety of innovative activities. The study utilized in-depth semi-structured interviews with a purposive sample of 20 male and female retirees involved in a "Learning and Retirement" program. Innovations that both preserve a sense of self (internal continuity) as well as those that allow one to strike out in entirely new direction are described, and, using a process of constant comparison, their motivational dynamics are explored. Given previous arguments that activity can be indiscriminate and disintegrative in some circumstances, we nevertheless suggest that innovation can be growth producing and liberating, even in later life, while at the same time generally protecting a sense of internal continuity.

Crystal structure and theoretical calculations of Julocrotine, a natural product with antileishmanial activity

NASA Astrophysics Data System (ADS)

Moreira, Rafael Y. O.; Brasil, Davi S. B.; Alves, Cláudio N.; Guilhon, Giselle M. S. P.; Santos, Lourivaldo S.; Arruda, Mara S. P.; Müller, Adolfo H.; Barbosa, Patrícia S.; Abreu, Alcicley S.; Silva, Edilene O.; Rumjanek, Victor M.; Souza, Jaime, Jr.; da Silva, Albérico B. F.; Santos, Regina H. De A.

Julocrotine, N-(2,6-dioxo-1-phenethyl-piperidin-3-yl)-2-methyl-butyramide, is a potent antiproliferative agent against the promastigote and amastigote forms of Leishmania amazonensis (L.). In this work, the crystal structure of Julocrotine was solved by X-ray diffraction, and its geometrical parameters were compared with theoretical calculations at the B3LYP and HF level of theory. IR and NMR spectra also have been obtained and compared with theoretical calculations. IR absorptions calculated with the B3LYP level of theory employed together with the 6-311G+(d,p) basis set, are close to those observed experimentally. Theoretical NMR calculations show little deviation from experimental results. The results show that the theory is in accordance with the experimental data.0

A Mixed Multi-Field Finite Element Formulation for Thermopiezoelectric Composite Shells

NASA Technical Reports Server (NTRS)

Lee, Ho-Jun; Saravanos, Dimitris A.

1999-01-01

Analytical formulations are presented which account for the coupled mechanical, electrical, and thermal response of piezoelectric composite shell structures. A new mixed multi-field laminate theory is developed which combines "single layer" assumptions for the displacements along with layerwise fields for the electric potential and temperature. This laminate theory is formulated using curvilinear coordinates and is based on the principles of linear thermopiezoelectricity. The mechanics have the inherent capability to explicitly model both the active and sensory responses of piezoelectric composite shells in thermal environment. Finite element equations are derived and implemented for an eight-noded shell element. Numerical studies are conducted to investigate both the sensory and active responses of piezoelectric composite shell structures subjected to thermal loads. Results for a cantilevered plate with an attached piezoelectric layer are com- pared with corresponding results from a commercial finite element code and a previously developed program. Additional studies are conducted on a cylindrical shell with an attached piezoelectric layer to demonstrate capabilities to achieve thermal shape control on curved piezoelectric structures.

Learning higher-order generalizations through free play: Evidence from 2- and 3-year-old children.

PubMed

Sim, Zi L; Xu, Fei

2017-04-01

Constructivist views of cognitive development often converge on 2 key points: (a) the child's goal is to build large conceptual structures for understanding the world, and (b) the child plays an active role in developing these structures. While previous research has demonstrated that young children show a precocious capacity for concept and theory building when they are provided with helpful data within training settings, and that they explore their environment in ways that may promote learning, it remains an open question whether young children are able to build larger conceptual structures using self-generated evidence, a form of active learning. In the current study, we examined whether children can learn high-order generalizations (which form the basis for larger conceptual structures) through free play, and whether they can do so as effectively as when provided with relevant data. Results with 2- and 3-year-old children over 4 experiments indicate robust learning through free play, and generalization performance was comparable between free play and didactic conditions. Therefore, young children's self-directed learning supports the development of higher-order generalizations, laying the foundation for building larger conceptual structures and intuitive theories. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

The (kinetic) theory of active particles applied to learning dynamics. Comment on "Collective learning modeling based on the kinetic theory of active particles" by D. Burini et al.

NASA Astrophysics Data System (ADS)

Nieto, J.

2016-03-01

The learning phenomena, their complexity, concepts, structure, suitable theories and models, have been extensively treated in the mathematical literature in the last century, and [4] contains a very good introduction to the literature describing the many approaches and lines of research developed about them. Two main schools have to be pointed out [5] in order to understand the two -not exclusive- kinds of existing models: the stimulus sampling models and the stochastic learning models. Also [6] should be mentioned as a survey where two methods of learning are pointed out, the cognitive and the social, and where the knowledge looks like a mathematical unknown. Finally, as the authors do, we refer to the works [9,10], where the concept of population thinking was introduced and which motivate the game theory rules as a tool (both included in [4] to develop their theory) and [7], where the ideas of developing a mathematical kinetic theory of perception and learning were proposed.

Synthesis, crystal structure, vibrational spectra and theoretical calculations of quantum chemistry of a potential antimicrobial Meldrum's acid derivative

NASA Astrophysics Data System (ADS)

Campelo, M. J. M.; Freire, P. T. C.; Mendes Filho, J.; de Toledo, T. A.; Teixeira, A. M. R.; da Silva, L. E.; Bento, R. R. F.; Faria, J. L. B.; Pizani, P. S.; Gusmão, G. O. M.; Coutinho, H. D. M.; Oliveira, M. T. A.

2017-10-01

A new derivative of Meldrum's acid 5-((5-chloropyridin-2-ylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CYMM) of molecular formula C12H11ClN2O4 was synthesized and structurally characterized using single crystal X-ray diffraction technique. The vibrational properties of the crystal were studied by Fourier Transform infrared (FT-IR), Fourier Transform Raman (FT-Raman) techniques and theoretical calculations of quantum chemistry using Density functional theory (DFT) and Density functional perturbation theory (DFPT). A comparison with experimental spectra allowed the assignment of all the normal modes. The descriptions of the normal modes were carried by means of potential energy distribution (PED). Additionally, analysis of the antimicrobial activity and antibiotic resistance modulatory activity was carried out to evaluate the antibacterial potential of the CYMM.

Learning by doing - Piagets Konstruktivistische Lerntheorie und Ihre Konsequenzen FÜR Die PÄDAGOGISCHE Praxis

NASA Astrophysics Data System (ADS)

Vollmers, Burkhard

1997-01-01

Piaget's theory of genetic recognition has a number of pedagogical implications. With the swing from structuralism to constructivism, Piaget created one of the first constructivist learning theories around the middle of this century. After this has been briefly presented, its relationship to present-day teaching and learning research, pedagogical practice and other forms of constructivism is examined critically. Although Piaget's theory does not embrace all forms of human learning, it does contain some significant pointers for pedagogical practice. An appropriate practical application of Piaget's learning theory would be to teach by encouraging spontaneous activity and the interests of the pupils.

CSM research: Methods and application studies

NASA Technical Reports Server (NTRS)

Knight, Norman F., Jr.

1989-01-01

Computational mechanics is that discipline of applied science and engineering devoted to the study of physical phenomena by means of computational methods based on mathematical modeling and simulation, utilizing digital computers. The discipline combines theoretical and applied mechanics, approximation theory, numerical analysis, and computer science. Computational mechanics has had a major impact on engineering analysis and design. When applied to structural mechanics, the discipline is referred to herein as computational structural mechanics. Complex structures being considered by NASA for the 1990's include composite primary aircraft structures and the space station. These structures will be much more difficult to analyze than today's structures and necessitate a major upgrade in computerized structural analysis technology. NASA has initiated a research activity in structural analysis called Computational Structural Mechanics (CSM). The broad objective of the CSM activity is to develop advanced structural analysis technology that will exploit modern and emerging computers, such as those with vector and/or parallel processing capabilities. Here, the current research directions for the Methods and Application Studies Team of the Langley CSM activity are described.

A comparative density functional theory study of electronic structure and optical properties of γ-aminobutyric acid and its cocrystals with oxalic and benzoic acid

NASA Astrophysics Data System (ADS)

da Silva Filho, J. G.; Freire, V. N.; Caetano, E. W. S.; Ladeira, L. O.; Fulco, U. L.; Albuquerque, E. L.

2013-11-01

In this letter, we study the electronic structure and optical properties of the active medicinal component γ-aminobutyric acid (GABA) and its cocrystals with oxalic (OXA) and benzoic (BZA) acid by means of the density functional theory formalism. It is shown that the cocrystallization strongly weakens the zwitterionic character of the GABA molecule leading to striking differences among the electronic band structures and optical absorption spectra of the GABA crystal and GABA:OXA, GABA:BZA cocrystals, originating from distinct sets of hydrogen bonds. Calculated band widths and Δ-sol band gap estimates indicate that both GABA and GABA:OXA, GABA:BZA cocrystals are indirect gap insulators.

Structure and vibrational spectra of low-energy silicon clusters

NASA Astrophysics Data System (ADS)

Sieck, A.; Porezag, D.; Frauenheim, Th.; Pederson, M. R.; Jackson, K.

1997-12-01

We have identified low-energy structures of silicon clusters with 9 to 14 atoms using a nonorthogonal tight-binding method (TB) based on density-functional theory (DF). We have further investigated the resulting structures with an accurate all-electron first-principles technique. The results for cohesive energies, cluster geometries, and highest occupied to lowest unoccupied molecular orbital (HOMO-LUMO) gaps show an overall good agreement between DF-TB and self-consistent-field (SCF) DF theory. For Si9 and Si14, we have found equilibrium structures, whereas for Si11, Si12, and Si13, we present clusters with energies close to that of the corresponding ground-state structure recently proposed in the literature. The bonding scheme of clusters in this size range is different from the bulk tetrahedral symmetry. The most stable structures, characterized by low energies and large HOMO-LUMO gaps, have similar common subunits. To aid in their experimental identification, we have computed the full vibrational spectra of the structures, along with the Raman activities, IR intensities, and static polarizabilities, using SCF-DF theory within the local-density approximation (LDA). This method has already been successfully applied to the determination of Raman and IR spectra of silicon clusters with 3-8, 10, 13, 20, and 21 atoms.

Piezoelectric pushers for active vibration control of rotating machinery

NASA Technical Reports Server (NTRS)

Palazzolo, A. B.; Kascak, A. F.; Lin, R. R.; Montague, J.; Alexander, R. M.

1989-01-01

The active control of rotordynamic vibrations and stability by magnetic bearings and electromagnetic shakers was discussed extensively in the literature. These devices, though effective, are usually large in volume and add significant weight to the stator. The use of piezoelectric pushers may provide similar degrees of effectiveness in light, compact packages. Analyses are contained which extend quadratic regulator, pole placement and derivative feedback control methods to the prescribed displacement character of piezoelectric pushers. The structural stiffness of the pusher is also included in the theory. Tests are currently being conducted at NASA Lewis Research Center with piezoelectric pusher-based active vibration control. Results performed on the NASA test rig as preliminary verification of the related theory are presented.

New spiro-oxindole constructed with pyrrolidine/thioxothiazolidin-4-one derivatives: Regioselective synthesis, X-ray crystal structures, Hirshfeld surface analysis, DFT, docking and antimicrobial studies

NASA Astrophysics Data System (ADS)

Barakat, Assem; Soliman, Saied M.; Al-Majid, Abdullah Mohammed; Ali, M.; Islam, Mohammad Shahidul; Elshaier, Yaseen A. M. M.; Ghabbour, Hazem A.

2018-01-01

In this work, polycyclic heterocycles containing spirooxindole, pyrrolidine, and thioxothiazolidin-4-one rings have been synthesized via the regioselective 1,3-dipolar cycloaddition of azomethine ylide, which is generated in situ by the condensation of the dicarbonyl compound isatin and the secondary amino acid (L-proline), with 5-arylidine-2-thioxothiazolidin-4-one as the dipolarophile. The structure of the synthesized compounds 4a and 4b were determined by using X-ray single crystal diffraction, and also, Hirshfeld surface analysis were reported. Their geometric parameters were calculated using density functional theory at the B3LYP/6-311G (d,p) level of theory. Both compounds showed antimicrobial and antifungal activity better than selected standards (ampicillin and gentamicin in case of antibacterial activity and Amphotericin A and fluconazole in case of antifungal activity). Molecular docking study of the synthesized compounds indicated that phenyl group plays an important role in determination of compound interaction inside the receptors.

Density Functional Theory Calculations of the Dissociation of H[2] on (100) 2H-MoS[2] Surfaces: A Key Step in the Hydroprocessing of Crude Oil

ERIC Educational Resources Information Center

Todorova, Teodora; Alexiev, Valentin; Weber, Thomas

2006-01-01

Hydrogen activation on the (100) surface of MoS[2] structures was investigated by means of density functional theory calculations. Linear and quadratic synchronous transit methods with a conjugate gradient refinement of the saddle point were used to localize transition states. The calculations include heterolytic and homolytic dissociation of…

Theory for Deducing Volcanic Activity From Size Distributions in Plinian Pyroclastic Fall Deposits

NASA Astrophysics Data System (ADS)

Iriyama, Yu; Toramaru, Atsushi; Yamamoto, Tetsuo

2018-03-01

Stratigraphic variation in the grain size distribution (GSD) of plinian pyroclastic fall deposits reflects volcanic activity. To extract information on volcanic activity from the analyses of deposits, we propose a one-dimensional theory that provides a formula connecting the sediment GSD to the source GSD. As the simplest case, we develop a constant-source model (CS model), in which the source GSD and the source height are constant during the duration of release of particles. We assume power laws of particle radii for the terminal fall velocity and the source GSD. The CS model can describe an overall (i.e., entire vertically variable) feature of the GSD structure of the sediment. It is shown that the GSD structure is characterized by three parameters, that is, the duration of supply of particles to the source scaled by the fall time of the largest particle, ts/tM, and the power indices of the terminal fall velocity p and of the source GSD q. We apply the CS model to samples of the Worzel D ash layer and compare the sediment GSD structure calculated by using the CS model to the observed structure. The results show that the CS model reproduces the overall structure of the observed GSD. We estimate the duration of the eruption and the q value of the source GSD. Furthermore, a careful comparison of the observed and calculated GSDs reveals new interpretation of the original sediment GSD structure of the Worzel D ash layer.

Problem Solving Activity in the Workplace and the School: The Case of Constructing Solids.

ERIC Educational Resources Information Center

Jurdak, Murad; Shahin, Iman

2001-01-01

Documents, compares, and analyzes the nature of spatial reasoning by practitioners (plumbers) in the workplace and students in the school setting while constructing solids, with given specifications, from plane surfaces. Results confirm the power of activity theory and its methodology in explaining and identifying the structural differences…

Using a Simple Contest to Illustrate Mechanism Design

ERIC Educational Resources Information Center

Blackwell, Calvin

2011-01-01

This article describes a simple classroom activity that illustrates how economic theory can be used for mechanism design. The rules for a set of contests are presented; the results typically obtained from these contests illustrate how the prize structure can be manipulated in order to produce a particular outcome. Specifically, this activity is…

Fuzzy Modal Control Applied to Smart Composite Structure

NASA Astrophysics Data System (ADS)

Koroishi, E. H.; Faria, A. W.; Lara-Molina, F. A.; Steffen, V., Jr.

2015-07-01

This paper proposes an active vibration control technique, which is based on Fuzzy Modal Control, as applied to a piezoelectric actuator bonded to a composite structure forming a so-called smart composite structure. Fuzzy Modal Controllers were found to be well adapted for controlling structures with nonlinear behavior, whose characteristics change considerably with respect to time. The smart composite structure was modelled by using a so called mixed theory. This theory uses a single equivalent layer for the discretization of the mechanical displacement field and a layerwise representation of the electrical field. Temperature effects are neglected. Due to numerical reasons it was necessary to reduce the size of the model of the smart composite structure so that the design of the controllers and the estimator could be performed. The role of the Kalman Estimator in the present contribution is to estimate the modal states of the system, which are used by the Fuzzy Modal controllers. Simulation results illustrate the effectiveness of the proposed vibration control methodology for composite structures.

Self-Organization of Microcircuits in Networks of Spiking Neurons with Plastic Synapses.

PubMed

Ocker, Gabriel Koch; Litwin-Kumar, Ashok; Doiron, Brent

2015-08-01

The synaptic connectivity of cortical networks features an overrepresentation of certain wiring motifs compared to simple random-network models. This structure is shaped, in part, by synaptic plasticity that promotes or suppresses connections between neurons depending on their joint spiking activity. Frequently, theoretical studies focus on how feedforward inputs drive plasticity to create this network structure. We study the complementary scenario of self-organized structure in a recurrent network, with spike timing-dependent plasticity driven by spontaneous dynamics. We develop a self-consistent theory for the evolution of network structure by combining fast spiking covariance with a slow evolution of synaptic weights. Through a finite-size expansion of network dynamics we obtain a low-dimensional set of nonlinear differential equations for the evolution of two-synapse connectivity motifs. With this theory in hand, we explore how the form of the plasticity rule drives the evolution of microcircuits in cortical networks. When potentiation and depression are in approximate balance, synaptic dynamics depend on weighted divergent, convergent, and chain motifs. For additive, Hebbian STDP these motif interactions create instabilities in synaptic dynamics that either promote or suppress the initial network structure. Our work provides a consistent theoretical framework for studying how spiking activity in recurrent networks interacts with synaptic plasticity to determine network structure.

Self-Organization of Microcircuits in Networks of Spiking Neurons with Plastic Synapses

PubMed Central

Ocker, Gabriel Koch; Litwin-Kumar, Ashok; Doiron, Brent

2015-01-01

The synaptic connectivity of cortical networks features an overrepresentation of certain wiring motifs compared to simple random-network models. This structure is shaped, in part, by synaptic plasticity that promotes or suppresses connections between neurons depending on their joint spiking activity. Frequently, theoretical studies focus on how feedforward inputs drive plasticity to create this network structure. We study the complementary scenario of self-organized structure in a recurrent network, with spike timing-dependent plasticity driven by spontaneous dynamics. We develop a self-consistent theory for the evolution of network structure by combining fast spiking covariance with a slow evolution of synaptic weights. Through a finite-size expansion of network dynamics we obtain a low-dimensional set of nonlinear differential equations for the evolution of two-synapse connectivity motifs. With this theory in hand, we explore how the form of the plasticity rule drives the evolution of microcircuits in cortical networks. When potentiation and depression are in approximate balance, synaptic dynamics depend on weighted divergent, convergent, and chain motifs. For additive, Hebbian STDP these motif interactions create instabilities in synaptic dynamics that either promote or suppress the initial network structure. Our work provides a consistent theoretical framework for studying how spiking activity in recurrent networks interacts with synaptic plasticity to determine network structure. PMID:26291697

Linking structure and activity in nonlinear spiking networks

PubMed Central

Josić, Krešimir; Shea-Brown, Eric

2017-01-01

Recent experimental advances are producing an avalanche of data on both neural connectivity and neural activity. To take full advantage of these two emerging datasets we need a framework that links them, revealing how collective neural activity arises from the structure of neural connectivity and intrinsic neural dynamics. This problem of structure-driven activity has drawn major interest in computational neuroscience. Existing methods for relating activity and architecture in spiking networks rely on linearizing activity around a central operating point and thus fail to capture the nonlinear responses of individual neurons that are the hallmark of neural information processing. Here, we overcome this limitation and present a new relationship between connectivity and activity in networks of nonlinear spiking neurons by developing a diagrammatic fluctuation expansion based on statistical field theory. We explicitly show how recurrent network structure produces pairwise and higher-order correlated activity, and how nonlinearities impact the networks’ spiking activity. Our findings open new avenues to investigating how single-neuron nonlinearities—including those of different cell types—combine with connectivity to shape population activity and function. PMID:28644840

Discrete-Layer Piezoelectric Plate and Shell Models for Active Tip-Clearance Control

NASA Technical Reports Server (NTRS)

Heyliger, P. R.; Ramirez, G.; Pei, K. C.

1994-01-01

The objectives of this work were to develop computational tools for the analysis of active-sensory composite structures with added or embedded piezoelectric layers. The targeted application for this class of smart composite laminates and the analytical development is the accomplishment of active tip-clearance control in turbomachinery components. Two distinct theories and analytical models were developed and explored under this contract: (1) a discrete-layer plate theory and corresponding computational models, and (2) a three dimensional general discrete-layer element generated in curvilinear coordinates for modeling laminated composite piezoelectric shells. Both models were developed from the complete electromechanical constitutive relations of piezoelectric materials, and incorporate both displacements and potentials as state variables. This report describes the development and results of these models. The discrete-layer theories imply that the displacement field and electrostatic potential through-the-thickness of the laminate are described over an individual layer rather than as a smeared function over the thickness of the entire plate or shell thickness. This is especially crucial for composites with embedded piezoelectric layers, as the actuating and sensing elements within these layers are poorly represented by effective or smeared properties. Linear Lagrange interpolation polynomials were used to describe the through-thickness laminate behavior. Both analytic and finite element approximations were used in the plane or surface of the structure. In this context, theoretical developments are presented for the discrete-layer plate theory, the discrete-layer shell theory, and the formulation of an exact solution for simply-supported piezoelectric plates. Finally, evaluations and results from a number of separate examples are presented for the static and dynamic analysis of the plate geometry. Comparisons between the different approaches are provided when possible, and initial conclusions regarding the accuracy and limitations of these models are given.

Beads + String = Atoms You Can See.

ERIC Educational Resources Information Center

Hermann, Christine K. F.

1998-01-01

Presents hands-on activities that give students a head start in learning the vocabulary and basic theory involved in understanding atomic structure. Uses beads to represent protons, neutrons, and electrons and string to represent orbitals. (DDR)

Theory of activated glassy dynamics in randomly pinned fluids.

PubMed

Phan, Anh D; Schweizer, Kenneth S

2018-02-07

We generalize the force-level, microscopic, Nonlinear Langevin Equation (NLE) theory and its elastically collective generalization [elastically collective nonlinear Langevin equation (ECNLE) theory] of activated dynamics in bulk spherical particle liquids to address the influence of random particle pinning on structural relaxation. The simplest neutral confinement model is analyzed for hard spheres where there is no change of the equilibrium pair structure upon particle pinning. As the pinned fraction grows, cage scale dynamical constraints are intensified in a manner that increases with density. This results in the mobile particles becoming more transiently localized, with increases of the jump distance, cage scale barrier, and NLE theory mean hopping time; subtle changes of the dynamic shear modulus are predicted. The results are contrasted with recent simulations. Similarities in relaxation behavior are identified in the dynamic precursor regime, including a roughly exponential, or weakly supra-exponential, growth of the alpha time with pinning fraction and a reduction of dynamic fragility. However, the increase of the alpha time with pinning predicted by the local NLE theory is too small and severely so at very high volume fractions. The strong deviations are argued to be due to the longer range collective elasticity aspect of the problem which is expected to be modified by random pinning in a complex manner. A qualitative physical scenario is offered for how the three distinct aspects that quantify the elastic barrier may change with pinning. ECNLE theory calculations of the alpha time are then presented based on the simplest effective-medium-like treatment for how random pinning modifies the elastic barrier. The results appear to be consistent with most, but not all, trends seen in recent simulations. Key open problems are discussed with regard to both theory and simulation.

Theory of activated glassy dynamics in randomly pinned fluids

NASA Astrophysics Data System (ADS)

Phan, Anh D.; Schweizer, Kenneth S.

2018-02-01

We generalize the force-level, microscopic, Nonlinear Langevin Equation (NLE) theory and its elastically collective generalization [elastically collective nonlinear Langevin equation (ECNLE) theory] of activated dynamics in bulk spherical particle liquids to address the influence of random particle pinning on structural relaxation. The simplest neutral confinement model is analyzed for hard spheres where there is no change of the equilibrium pair structure upon particle pinning. As the pinned fraction grows, cage scale dynamical constraints are intensified in a manner that increases with density. This results in the mobile particles becoming more transiently localized, with increases of the jump distance, cage scale barrier, and NLE theory mean hopping time; subtle changes of the dynamic shear modulus are predicted. The results are contrasted with recent simulations. Similarities in relaxation behavior are identified in the dynamic precursor regime, including a roughly exponential, or weakly supra-exponential, growth of the alpha time with pinning fraction and a reduction of dynamic fragility. However, the increase of the alpha time with pinning predicted by the local NLE theory is too small and severely so at very high volume fractions. The strong deviations are argued to be due to the longer range collective elasticity aspect of the problem which is expected to be modified by random pinning in a complex manner. A qualitative physical scenario is offered for how the three distinct aspects that quantify the elastic barrier may change with pinning. ECNLE theory calculations of the alpha time are then presented based on the simplest effective-medium-like treatment for how random pinning modifies the elastic barrier. The results appear to be consistent with most, but not all, trends seen in recent simulations. Key open problems are discussed with regard to both theory and simulation.

How good strong union men line it out: explorations of the structure and dynamics of coal-miners' class consciousness

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yarrow, M.N.

1982-01-01

This study explores how working-class people apprehend and analyze the class dynamics of their social world. As an exploratory empirical study of the structure and dynamics of working-class consciousness, it seeks to develop the theory of actual class consciousness by bringing previous theories into dialogue with the articulated analyses of coal miners in central Appalachia. Although changing conditions are shown to have a powerful effect on class consciousness, the respondents were found to respond differently to the changing context and to remain loyal to important elements of their earlier perspectives. Suggestions are made for how the theory could be developedmore » further. The data for the study are flexibly structured interviews which were conducted with active, retired, and disabled miners in southern West Virginia and western Virginia. A dozen miners were interviewed during the 1978 strike and again the following summer; during the summer of 1978, nineteen additional miners were interviewed.« less

Features of multifinality.

PubMed

Kruglanski, Arie W; Köpetz, Catalina; Bélanger, Jocelyn J; Chun, Woo Young; Orehek, Edward; Fishbach, Ayelet

2013-02-01

Diverse facets of the multifinality configuration in goal-directed behavior are identified and empirically explored. The multifinality construct denotes a motivational structure wherein a single means is linked to several ends. A multifinality configuration maximizes value that a given means promises to deliver while sacrificing expectancy of attainment due to a dilution effect. Several phenomena implied by multifinality theory are investigated, including an unconscious quest for multifinal means, the constraints that such quest imposes on means to a focal goal, and structural conditions under which an activity may be experienced as intrinsically motivated. Multifinality phenomena appear in numerous domains of social cognition, and the present theory offers a novel perspective on classic motivational effects.

Multi-Level Discourse Analysis in a Physics Teaching Methods Course from the Psychological Perspective of Activity Theory

ERIC Educational Resources Information Center

Vieira, Rodrigo Drumond; Kelly, Gregory J.

2014-01-01

In this paper, we present and apply a multi-level method for discourse analysis in science classrooms. This method is based on the structure of human activity (activity, actions, and operations) and it was applied to study a pre-service physics teacher methods course. We argue that such an approach, based on a cultural psychological perspective,…

New Pyrazole-Hydrazone Derivatives: X-ray Analysis, Molecular Structure Investigation via Density Functional Theory (DFT) and Their High In-Situ Catecholase Activity.

PubMed

Karrouchi, Khalid; Yousfi, El Bekkaye; Sebbar, Nada Kheira; Ramli, Youssef; Taoufik, Jamal; Ouzidan, Younes; Ansar, M'hammed; Mabkhot, Yahia N; Ghabbour, Hazem A; Radi, Smaail

2017-10-25

The development of low-cost catalytic systems that mimic the activity of tyrosinase enzymes (Catechol oxidase) is of great promise for future biochemistry technologic demands. Herein, we report the synthesis of new biomolecules systems based on hydrazone derivatives containing a pyrazole moiety ( L1 - L6 ) with superior catecholase activity. Crystal structures of L1 and L2 biomolecules were determined by X-ray single crystal diffraction (XRD). Optimized geometrical parameters were calculated by density functional theory (DFT) at B3LYP/6-31G (d, p) level and were found to be in good agreement with single crystal XRD data. Copper (II) complexes of the compounds ( L1 - L6 ), generated in-situ, were investigated for their catalytic activities towards the oxidation reaction of catechol to ortho -quinone with the atmospheric dioxygen, in an attempt to model the activity of the copper containing enzyme tyrosinase. The studies showed that the activities depend on four parameters: the nature of the ligand, the nature of counter anion, the nature of solvent and the concentration of ligand. The Cu(II)-ligands, given here, present the highest catalytic activity (72.920 μmol·L -1 ·min -1 ) among the catalysts recently reported in the existing literature.

Dimensionality and entropy of spontaneous and evoked rate activity

NASA Astrophysics Data System (ADS)

Engelken, Rainer; Wolf, Fred

Cortical circuits exhibit complex activity patterns both spontaneously and evoked by external stimuli. Finding low-dimensional structure in population activity is a challenge. What is the diversity of the collective neural activity and how is it affected by an external stimulus? Using concepts from ergodic theory, we calculate the attractor dimensionality and dynamical entropy production of these networks. We obtain these two canonical measures of the collective network dynamics from the full set of Lyapunov exponents. We consider a randomly-wired firing-rate network that exhibits chaotic rate fluctuations for sufficiently strong synaptic weights. We show that dynamical entropy scales logarithmically with synaptic coupling strength, while the attractor dimensionality saturates. Thus, despite the increasing uncertainty, the diversity of collective activity saturates for strong coupling. We find that a time-varying external stimulus drastically reduces both entropy and dimensionality. Finally, we analytically approximate the full Lyapunov spectrum in several limiting cases by random matrix theory. Our study opens a novel avenue to characterize the complex dynamics of rate networks and the geometric structure of the corresponding high-dimensional chaotic attractor. received funding from Evangelisches Studienwerk Villigst, DFG through CRC 889 and Volkswagen Foundation.

Urban American Indian Adolescent Girls: Framing Sexual Risk Behavior

PubMed Central

Martyn, Kristy K.; Momper, Sandra L.; Loveland-Cherry, Carol J.; Low, Lisa Kane

2014-01-01

Purpose American Indian (AI) adolescent girls have higher rates of sexual activity, births and STIs compared to the national average. The purpose of this study was to explore factors that influence urban adolescent AI girls' sexual risk behavior (SRB). Design A qualitative study was conducted using grounded theory methodology to reveal factors and processes that influence SRB. Methods Talking circles, individual interviews, and event history calendars were used with 20 urban AI 15-19 year old girls to explore influences on their sexual behavior. Findings The generated theory, Framing Sexual Risk Behavior, describes both social and structural factors and processes that influenced the girls' sexual behaviors. The theory extends Bronfenbrenner's ecological model by identifying microsystem, mesosystem, and macrosystem influences on sexual behavior, including: Microsystem: Being “Normal,” Native, and Having Goals; Mesosystem: Networks of Family and Friends, Environmental Influences, and Sex Education; and Macrosystem: Tribal Traditions/History and Federal Policy. Discussion Urban AI girls reported similar social and structural influences on SRB as urban adolescents from other racial and ethnic groups. However, differences were noted in the family structure, cultural heritage, and unique history of AIs. Implications for Practice This theory can be used in culturally responsive practice with urban AI girls. PMID:24803532

A proposal for a dipole-generated BLUF domain mechanism

PubMed Central

Mathes, Tilo; Götze, Jan P.

2015-01-01

The resting and signaling structures of the blue-light sensing using flavin (BLUF) photoreceptor domains are still controversially debated due to differences in the molecular models obtained by crystal and NMR structures. Photocycles for the given preferred structural framework have been established, but a unifying picture combining experiment and theory remains elusive. We summarize present work on the AppA BLUF domain from both experiment and theory. We focus on IR and UV/vis spectra, and to what extent theory was able to reproduce experimental data and predict the structural changes upon formation of the signaling state. We find that the experimental observables can be theoretically reproduced employing any structural model, as long as the orientation of the signaling essential Gln63 and its tautomer state are a choice of the modeler. We also observe that few approaches are comparative, e.g., by considering all structures in the same context. Based on recent experimental findings and a few basic calculations, we suggest the possibility for a BLUF activation mechanism that only relies on electron transfer and its effect on the local electrostatics, not requiring an associated proton transfer. In this regard, we investigate the impact of dispersion correction on the interaction energies arising from weakly bound amino acids. PMID:26579529

Full-potential theoretical investigations of electron inelastic mean free paths and extended x-ray absorption fine structure in molybdenum.

PubMed

Chantler, C T; Bourke, J D

2014-04-09

X-ray absorption fine structure (XAFS) spectroscopy is one of the most robust, adaptable, and widely used structural analysis tools available for a range of material classes from bulk solids to aqueous solutions and active catalytic structures. Recent developments in XAFS theory have enabled high-accuracy calculations of spectra over an extended energy range using full-potential cluster modelling, and have demonstrated particular sensitivity in XAFS to a fundamental electron transport property-the electron inelastic mean free path (IMFP). We develop electron IMFP theory using a unique hybrid model that simultaneously incorporates second-order excitation losses, while precisely accounting for optical transitions dictated by the complex band structure of the solid. These advances are coupled with improved XAFS modelling to determine wide energy-range absorption spectra for molybdenum. This represents a critical test case of the theory, as measurements of molybdenum K-edge XAFS represent the most accurate determinations of XAFS spectra for any material. We find that we are able to reproduce an extended range of oscillatory structure in the absorption spectrum, and demonstrate a first-time theoretical determination of the absorption coefficient of molybdenum over the entire extended XAFS range utilizing a full-potential cluster model.

Understanding individual defects in CdTe thin-film solar cells via STEM: From atomic structure to electrical activity

DOE PAGES

Li, Chen; Poplawsky, Jonathan; Yan, Yanfa; ...

2017-07-01

Here in this paper we review a systematic study of the structure-property correlations of a series of defects in CdTe solar cells. A variety of experimental methods, including aberration-corrected scanning transmission electron microscopy, electron energy loss spectroscopy, energy dispersive X-ray spectroscopy, and electron-beam-induced current have been combined with density-functional theory. The research traces the connections between the structures and electrical activities of individual defects including intra-grain partial dislocations, grain boundaries and the CdTe/CdS interface. The interpretations of the physical origin underlying the structure-property correlation provide insights that should further the development of future CdTe solar cells.

Understanding individual defects in CdTe thin-film solar cells via STEM: From atomic structure to electrical activity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Chen; Poplawsky, Jonathan; Yan, Yanfa

Here in this paper we review a systematic study of the structure-property correlations of a series of defects in CdTe solar cells. A variety of experimental methods, including aberration-corrected scanning transmission electron microscopy, electron energy loss spectroscopy, energy dispersive X-ray spectroscopy, and electron-beam-induced current have been combined with density-functional theory. The research traces the connections between the structures and electrical activities of individual defects including intra-grain partial dislocations, grain boundaries and the CdTe/CdS interface. The interpretations of the physical origin underlying the structure-property correlation provide insights that should further the development of future CdTe solar cells.

The Progress of Physics

NASA Astrophysics Data System (ADS)

Schuster, Arthur

2015-10-01

Introduction; 1. Scope of lectures. State of physics in 1875. Science of energy. Theory of gases. Elastic solid theory of light. Maxwell's theory of electricity. Training of students. Maxwell's view. Accurate measurement and discovery of Argon. German methods. Kirchhoff's laboratory. Wilhelm Weber's laboratory. The two laboratories of Berlin. Laboratory instruction at Manchester. Position of physics in mathematical tripos at Cambridge. Todhunter's views. The Cavendish laboratory. Spectrum analysis. The radiometer. Theory of vortex atom; 2. Action at a distance. Elastic solid of theory of light. Maxwell's theory of electrical action. Electro-magnetic theory. Verification of electromagnetic theory by Hertz. Electro-magnetic waves. Wireless telegraphy. First suggestion of molecular structure of electricity. Early experiments in the electric discharge through gases. Kathode rays. Works of Goldstein and Crookes. Hittorf's investigations. Own work on the discharge through gases. Ionization of gases. Magnetic deflexion of kathode rays. J. J. Thomson's experiments. Measurement of atomic charge; 3. Roentgen's discovery. Theories of Roentgen rays. Ionizing power of Roentgen rays. Conduction of electricity through ionized gases. Discovery of radio-activity. Discovery of radium. Magnetic deflexion of rays emitted by radio-active bodies. Discovery of emanations. Theory of radio-active change. Decay of the atom. Connexion between helium and the a ray. Helium produced by radium. Strutt's researches on helium accumulated in rocks. Electric inertia. Constitution of atom. J. J. Thomson's theory of Roentgen radiation. The Michelson-Morley experiment. Principle of relativity. The Zeeman effect. Other consequences of electron theory. Contrast between old and modern school of physics; 4. Observational sciences. Judgment affected by scale. Terrestrial magnetism. Existence of potential. Separation of internal and external causes. Diurnal variation. Magnetic storms. Their causes. Solar influence. Theories of secular variation. Atmospheric electricity. Negative charge of Earth. Ionization of air. Origin of atmospheric electricity. Electric charge of rain. Ebert's theory. Cause of thunderstorms. The age of the Earth. Rigidity of Earth. Displacement of axis. Gravitation. Identity of molecules of the same kind; Index.

Molecular structure, chemical reactivity, nonlinear optical activity and vibrational spectroscopic studies on 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one: A combined density functional theory and experimental approach

NASA Astrophysics Data System (ADS)

Pegu, David; Deb, Jyotirmoy; Saha, Sandip Kumar; Paul, Manoj Kumar; Sarkar, Utpal

2018-05-01

In this work, we have synthesized new coumarin Schiff base molecule, viz., 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one and characterized its structural, electronic and spectroscopic properties experimentally and theoretically. The theoretical analysis of UV-visible absorption spectra reflects a red shift in the absorption maximum in comparison to the experimental results. Most of the vibrational assignments of infrared and Raman spectra predicted using density functional theory approach match well with the experimental findings. Further, the chemical reactivity analysis confirms that solvent highly affects the reactivity of the studied compound. The large hyperpolarizability value of the compound concludes that the system exhibits significant nonlinear optical features and thus, points out their possibility in designing material with high nonlinear activity.

Synthesis, crystal structures, computational studies and antimicrobial activity of new designed bis((5-aryl-1,3,4-oxadiazol-2-yl)thio)alkanes

NASA Astrophysics Data System (ADS)

Ahmed, Muhammad Naeem; Sadiq, Beenish; Al-Masoudi, Najim A.; Yasin, Khawaja Ansar; Hameed, Shahid; Mahmood, Tariq; Ayub, Khurshid; Tahir, Muhammad Nawaz

2018-03-01

A new series of bis((5-aryl-1,3,4-oxadiazol-2-yl)thio)alkanes 4-14 have been synthesized via nucleophilic substitution reaction of dihaloalkanes with respective 1,3,4-oxadiazole-2-thiols 3a-f, and characterized by spectroscopic techniques. The structures of 4 and 12 were unambiguously confirmed by single-crystal X-ray diffraction analysis. Density functional theory calculations at B3LYP/6-31 + G(d) level of theory were performed for comparison of X-ray geometric parameters, molecular electrostatic potential (MEP) and frontier molecular orbital analyses of synthesized compounds. MEP analysis revealed that these compounds are nucleophilic in nature. Frontier molecular orbitals (FMOs) analysis of 4-14 was performed for evaluation of kinetic stability. All synthesized compounds were screened in vitro for antimicrobial activity against three bacterial and three fungal strains and showed promising results.

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: theory and application to the study of chromium dimer.

PubMed

Kurashige, Yuki; Yanai, Takeshi

2011-09-07

We present a second-order perturbation theory based on a density matrix renormalization group self-consistent field (DMRG-SCF) reference function. The method reproduces the solution of the complete active space with second-order perturbation theory (CASPT2) when the DMRG reference function is represented by a sufficiently large number of renormalized many-body basis, thereby being named DMRG-CASPT2 method. The DMRG-SCF is able to describe non-dynamical correlation with large active space that is insurmountable to the conventional CASSCF method, while the second-order perturbation theory provides an efficient description of dynamical correlation effects. The capability of our implementation is demonstrated for an application to the potential energy curve of the chromium dimer, which is one of the most demanding multireference systems that require best electronic structure treatment for non-dynamical and dynamical correlation as well as large basis sets. The DMRG-CASPT2/cc-pwCV5Z calculations were performed with a large (3d double-shell) active space consisting of 28 orbitals. Our approach using large-size DMRG reference addressed the problems of why the dissociation energy is largely overestimated by CASPT2 with the small active space consisting of 12 orbitals (3d4s), and also is oversensitive to the choice of the zeroth-order Hamiltonian. © 2011 American Institute of Physics

What's keeping people after stroke from walking outdoors to become physically active? A qualitative study, using an integrated biomedical and behavioral theory of functioning and disability.

PubMed

Outermans, Jacqueline; Pool, Jan; van de Port, Ingrid; Bakers, Japie; Wittink, Harriet

2016-08-15

In general people after stroke do not meet the recommendations for physical activity to conduct a healthy lifestyle. Programs to stimulate walking activity to increase physical activity are based on the available insights into barriers and facilitators to physical activity after stroke. However, these programs are not entirely successful. The purpose of this study was to comprehensively explore perceived barriers and facilitators to outdoor walking using a model of integrated biomedical and behavioral theory, the Physical Activity for people with a Disability model (PAD). Included were community dwelling respondents after stroke, classified ≥ 3 at the Functional Ambulation Categories (FAC), purposively sampled regarding the use of healthcare. The data was collected triangulating in a multi-methods approach, i.e. semi-structured, structured and focus-group interviews. A primarily deductive thematic content analysis using the PAD-model in a framework-analysis' approach was conducted after verbatim transcription. 36 respondents (FAC 3-5) participated in 16 semi-structured interviews, eight structured interviews and two focus-group interviews. The data from the interviews covered all domains of the PAD model. Intention, ability and opportunity determined outdoor walking activity. Personal factors determined the intention to walk outdoors, e.g. negative social influence, resulting from restrictive caregivers in the social environment, low self-efficacy influenced by physical environment, and also negative attitude towards physical activity. Walking ability was influenced by loss of balance and reduced walking distance and by impairments of motor control, cognition and aerobic capacity as well as fatigue. Opportunities arising from household responsibilities and lively social constructs facilitated outdoor walking. To stimulate outdoor walking activity, it seems important to influence the intention by addressing social influence, self-efficacy and attitude towards physical activity in the development of efficient interventions. At the same time, improvement of walking ability and creation of opportunity should be considered.

What's Going on in Your Professor's Head? Demonstrating the Id, Ego, and Superego

ERIC Educational Resources Information Center

Segrist, Dan J.

2009-01-01

This article describes an in-class activity designed to demonstrate Freud's structural theory of the psyche, specifically the roles of the id, ego, and superego, as well as the interplay among them. Additionally, the activity visually illustrates Freud's ideas about the levels of consciousness associated with these 3 components. Pre-post quiz…

The study on molecular structure and microbiological activity of alkali metal 3-hydroxyphenylycetates

NASA Astrophysics Data System (ADS)

Samsonowicz, M.; Regulska, E.; Kowczyk-Sadowy, M.; Butarewicz, A.; Lewandowski, W.

2017-10-01

The biological activity of chemical compounds depends on their molecular structure. In this paper molecular structure of 3-hydroxyphenylacetates in comparison to 3-hydroxyphenylacetic acid was studied. FT-IR, FT-Raman and NMR spectroscopy and density functional theory (DFT) calculations was used. The B3LYP/6-311++G(d,p) hybrid functional method was used to calculate optimized geometrical structures of studied compounds. The Mulliken, APT, MK, ChelpG and NBO atomic charges as well as dipole moment and energy values were calculated. Theoretical chemical shifts in NMR spectra and the wavenumbers and intensities of the bands in vibrational spectra were analyzed. Calculated parameters were compared to experimental characteristic of studied compounds. Microbiological analysis of studied compounds was performed relative to: Bacillus subtilis, Pseudomonas aeruginosa, Escherichia coli and Klebsiella oxytoca. The relationship between spectroscopic and structure parameters of studied compounds in regard to their activity was analyzed.

An integrative theory of prefrontal cortex function.

PubMed

Miller, E K; Cohen, J D

2001-01-01

The prefrontal cortex has long been suspected to play an important role in cognitive control, in the ability to orchestrate thought and action in accordance with internal goals. Its neural basis, however, has remained a mystery. Here, we propose that cognitive control stems from the active maintenance of patterns of activity in the prefrontal cortex that represent goals and the means to achieve them. They provide bias signals to other brain structures whose net effect is to guide the flow of activity along neural pathways that establish the proper mappings between inputs, internal states, and outputs needed to perform a given task. We review neurophysiological, neurobiological, neuroimaging, and computational studies that support this theory and discuss its implications as well as further issues to be addressed

Factors Involved in Iranian Women Heads of Household’s Health Promotion Activities: A Grounded Theory Study

PubMed Central

Rafii, Forough; Seyedfatemi, Naima; Rezaei, Mahboubeh

2013-01-01

We aimed to explore and describe the factors involved in Iranian women heads of household’s health promotion activities. Grounded theory was used as the method. Sixteen women heads of household were recruited. Data were generated by semi structured interviews. Our findings indicated that remainder of resources (money, time and energy) alongside perceived severity of health risk were two main factors whereas women’s personal and socio-economic characteristics were two contextual factors involved in these women's health promotion activities. To help these women improve their health status, we recommended that the government, non-governmental organizations and health care professionals provide them with required resources and increase their knowledge by holding training sessions. PMID:24039645

The Basics: What's Essential about Theory for Community Development Practice?

ERIC Educational Resources Information Center

Hustedde, Ronald J.; Ganowicz, Jacek

2002-01-01

Relates three classical theories (structural functionalism, conflict theory, symbolic interactionism) to fundamental concerns of community development (structure, power, and shared meaning). Links these theories to Giddens' structuration theory, which connects macro and micro structures and community influence on change through cultural norms.…

Recent Advances In Structural Vibration And Failure Mode Control In Mainland China: Theory, Experiments And Applications

NASA Astrophysics Data System (ADS)

Li, Hui; Ou, Jinping

2008-07-01

A number of researchers have been focused on structural vibration control in the past three decades over the world and fruit achievements have been made. This paper introduces the recent advances in structural vibration control including passive, active and semiactive control in mainland China. Additionally, the co-author extends the structural vibration control to failure mode control. The research on the failure mode control is also involved in this paper. For passive control, this paper introduces full scale tests of buckling-restrained braces conducted to investigate the performance of the dampers and the second-editor of the Code of Seismic Design for Buildings. For active control, this paper introduces the HMD system for wind-induced vibration control of the Guangzhou TV tower. For semiactive control, the smart damping devices, algorithms for semi-active control, design methods and applications of semi-active control for structures are introduced in this paper. The failure mode control for bridges is also introduced.

Real-time control of geometry and stiffness in adaptive structures

NASA Technical Reports Server (NTRS)

Ramesh, A. V.; Utku, S.; Wada, B. K.

1991-01-01

The basic theory is presented for the geometry, stiffness, and damping control of adaptive structures, with emphasis on adaptive truss structures. Necessary and sufficient conditions are given for stress-free geometry control in statically determinate and indeterminate adaptive discrete structures. Two criteria for selecting the controls are proposed, and their use in real-time control is illustrated by numerical simulation results. It is shown that the stiffness and damping control of adaptive truss structures for vibration suppression is possible by elongation and elongation rate dependent feedback forces from the active elements.

The Interactions of Relationships, Interest, and Self-Efficacy in Undergraduate Physics

NASA Astrophysics Data System (ADS)

Dou, Remy

This collected papers dissertation explores students' academic interactions in an active learning, introductory physics settings as they relate to the development of physics self-efficacy and interest. The motivation for this work extends from the national call to increase participation of students in the pursuit of science, technology, engineering, and mathematics (STEM) careers. Self-efficacy and interest are factors that play prominent roles in popular, evidence-based, career theories, including the Social cognitive career theory (SCCT) and the identity framework. Understanding how these constructs develop in light of the most pervasive characteristic of the active learning introductory physics classroom (i.e., peer-to-peer interactions) has implications on how students learn in a variety of introductory STEM classrooms and settings structured after constructivist and sociocultural learning theories. I collected data related to students' in-class interactions using the tools of social network analysis (SNA). Social network analysis has recently been shown to be an effective and useful way to examine the structure of student relationships that develop in and out of STEM classrooms. This set of studies furthers the implementation of SNA as a tool to examine self-efficacy and interest formation in the active learning physics classroom. Here I represent a variety of statistical applications of SNA, including bootstrapped linear regression (Chapter 2), structural equation modeling (Chapter 3), and hierarchical linear modeling for longitudinal analyses (Chapter 4). Self-efficacy data were collected using the Sources of Self-Efficacy for Science Courses - Physics survey (SOSESC-P), and interest data were collected using the physics identity survey. Data for these studies came from the Modeling Instruction sections of Introductory Physics with Calculus offered at Florida International University in the fall of 2014 and 2015. Analyses support the idea that students' perceptions of one another impact the development of their social network centrality, which in turn affects their self-efficacy building experiences and their overall self-efficacy. It was shown that unlike career theories that emphasize causal relationships between the development of self-efficacy and the subsequent growth of student interest, in this context student interest takes precedence before the development of student self-efficacy. This outcome also has various implications for career theories.

Distributed control of large space structures

NASA Technical Reports Server (NTRS)

Schaechter, D. B.

1981-01-01

Theoretical developments and the results of laboratory experiments are treated as they apply to active attitude and vibration control, as well as static shape control. Modern control theory was employed throughout as the method for obtaining estimation and control laws.

Kinetic theory for DNA melting with vibrational entropy

NASA Astrophysics Data System (ADS)

Sensale, Sebastian; Peng, Zhangli; Chang, Hsueh-Chia

2017-10-01

By treating DNA as a vibrating nonlinear lattice, an activated kinetic theory for DNA melting is developed to capture the breakage of the hydrogen bonds and subsequent softening of torsional and bending vibration modes. With a coarse-grained lattice model, we identify a key bending mode with GHz frequency that replaces the hydrogen vibration modes as the dominant out-of-phase phonon vibration at the transition state. By associating its bending modulus to a universal in-phase bending vibration modulus at equilibrium, we can hence estimate the entropic change in the out-of-phase vibration from near-equilibrium all-atom simulations. This and estimates of torsional and bending entropy changes lead to the first predictive and sequence-dependent theory with good quantitative agreement with experimental data for the activation energy of melting of short DNA molecules without intermediate hairpin structures.

Scaling of strength and lifetime probability distributions of quasibrittle structures based on atomistic fracture mechanics

PubMed Central

Bažant, Zdeněk P.; Le, Jia-Liang; Bazant, Martin Z.

2009-01-01

The failure probability of engineering structures such as aircraft, bridges, dams, nuclear structures, and ships, as well as microelectronic components and medical implants, must be kept extremely low, typically <10−6. The safety factors needed to ensure it have so far been assessed empirically. For perfectly ductile and perfectly brittle structures, the empirical approach is sufficient because the cumulative distribution function (cdf) of random material strength is known and fixed. However, such an approach is insufficient for structures consisting of quasibrittle materials, which are brittle materials with inhomogeneities that are not negligible compared with the structure size. The reason is that the strength cdf of quasibrittle structure varies from Gaussian to Weibullian as the structure size increases. In this article, a recently proposed theory for the strength cdf of quasibrittle structure is refined by deriving it from fracture mechanics of nanocracks propagating by small, activation-energy-controlled, random jumps through the atomic lattice. This refinement also provides a plausible physical justification of the power law for subcritical creep crack growth, hitherto considered empirical. The theory is further extended to predict the cdf of structural lifetime at constant load, which is shown to be size- and geometry-dependent. The size effects on structure strength and lifetime are shown to be related and the latter to be much stronger. The theory fits previously unexplained deviations of experimental strength and lifetime histograms from the Weibull distribution. Finally, a boundary layer method for numerical calculation of the cdf of structural strength and lifetime is outlined. PMID:19561294

A Paradox of Syntactic Priming: Why Response Tendencies Show Priming for Passives, and Response Latencies Show Priming for Actives

PubMed Central

Segaert, Katrien; Menenti, Laura; Weber, Kirsten; Hagoort, Peter

2011-01-01

Speakers tend to repeat syntactic structures across sentences, a phenomenon called syntactic priming. Although it has been suggested that repeating syntactic structures should result in speeded responses, previous research has focused on effects in response tendencies. We investigated syntactic priming effects simultaneously in response tendencies and response latencies for active and passive transitive sentences in a picture description task. In Experiment 1, there were priming effects in response tendencies for passives and in response latencies for actives. However, when participants' pre-existing preference for actives was altered in Experiment 2, syntactic priming occurred for both actives and passives in response tendencies as well as in response latencies. This is the first investigation of the effects of structure frequency on both response tendencies and latencies in syntactic priming. We discuss the implications of these data for current theories of syntactic processing. PMID:22022352

Oxygen Activation at the Active Site of a Fungal Lytic Polysaccharide Monooxygenase

DOE Office of Scientific and Technical Information (OSTI.GOV)

O'Dell, William B.; Agarwal, Pratul K.; Meilleur, Flora

Lytic polysaccharide monooxygenases have attracted vast attention owing to their abilities to disrupt glycosidic bonds via oxidation instead of hydrolysis and to enhance enzymatic digestion of recalcitrant substrates including chitin and cellulose. Here, we determined the high-resolution X-ray crystal structures of an enzyme from Neurospora crassa in the resting state and of a copper(II) dioxo intermediate complex formed in the absence of substrate. X-ray crystal structures also revealed “pre-bound” molecular oxygen adjacent to the active site. An examination of protonation states enabled by neutron crystallography and density functional theory calculations identified a role for a conserved histidine in promoting oxygenmore » activation. Our results provide a new structural description of oxygen activation by substrate free lytic polysaccharide monooxygenases and provide insights that can be extended to reactivity in the enzyme–substrate complex.« less

Oxygen Activation at the Active Site of a Fungal Lytic Polysaccharide Monooxygenase

DOE PAGES

O'Dell, William B.; Agarwal, Pratul K.; Meilleur, Flora

2016-12-22

Lytic polysaccharide monooxygenases have attracted vast attention owing to their abilities to disrupt glycosidic bonds via oxidation instead of hydrolysis and to enhance enzymatic digestion of recalcitrant substrates including chitin and cellulose. Here, we determined the high-resolution X-ray crystal structures of an enzyme from Neurospora crassa in the resting state and of a copper(II) dioxo intermediate complex formed in the absence of substrate. X-ray crystal structures also revealed “pre-bound” molecular oxygen adjacent to the active site. An examination of protonation states enabled by neutron crystallography and density functional theory calculations identified a role for a conserved histidine in promoting oxygenmore » activation. Our results provide a new structural description of oxygen activation by substrate free lytic polysaccharide monooxygenases and provide insights that can be extended to reactivity in the enzyme–substrate complex.« less

Structural characterization of a non-heme iron active site in zeolites that hydroxylates methane

DOE PAGES

Snyder, Benjamin E. R.; Bottger, Lars H.; Bols, Max L.; ...

2018-04-02

Iron-containing zeolites exhibit unprecedented reactivity in the low-temperature hydroxylation of methane to form methanol. Reactivity occurs at a mononuclear ferrous active site, α-Fe(II), that is activated by N 2O to form the reactive intermediate α-O. This has been defined as an Fe(IV)=O species. Using nuclear resonance vibrational spectroscopy coupled to X-ray absorption spectroscopy, we probe the bonding interaction between the iron center, its zeolite lattice-derived ligands, and the reactive oxygen. α-O is found to contain an unusually strong Fe(IV)=O bond resulting from a constrained coordination geometry enforced by the zeolite lattice. As a result, density functional theory calculations clarify howmore » the experimentally determined geometric structure of the active site leads to an electronic structure that is highly activated to perform H-atom abstraction.« less

Structural characterization of a non-heme iron active site in zeolites that hydroxylates methane

DOE Office of Scientific and Technical Information (OSTI.GOV)

Snyder, Benjamin E. R.; Bottger, Lars H.; Bols, Max L.

Iron-containing zeolites exhibit unprecedented reactivity in the low-temperature hydroxylation of methane to form methanol. Reactivity occurs at a mononuclear ferrous active site, α-Fe(II), that is activated by N 2O to form the reactive intermediate α-O. This has been defined as an Fe(IV)=O species. Using nuclear resonance vibrational spectroscopy coupled to X-ray absorption spectroscopy, we probe the bonding interaction between the iron center, its zeolite lattice-derived ligands, and the reactive oxygen. α-O is found to contain an unusually strong Fe(IV)=O bond resulting from a constrained coordination geometry enforced by the zeolite lattice. As a result, density functional theory calculations clarify howmore » the experimentally determined geometric structure of the active site leads to an electronic structure that is highly activated to perform H-atom abstraction.« less

Comfort vs risk: a grounded theory about female adolescent behaviour in the sun.

PubMed

Norton, Elizabeth; Holloway, Immy; Galvin, Kathleen

2014-07-01

To generate a grounded theory about female adolescent behaviour in the sun. Nurses have key roles in health promotion and skin cancer prevention. Adolescents' resistance to sun safety messages and their vulnerability to sunburn are of concern internationally. Understanding why young women do as they do in the sun may enhance skin cancer prevention, but their behaviour has not been explained before in the UK. The study incorporated a qualitative grounded theory design using the approach of Glaser. Qualitative data were gleaned from group and one-to-one, semi-structured interviews with 20 female participants aged 14-17, research memos and literature. Sampling was purposive and theoretical. Data collection, analysis and theory generation occurred concurrently. Data were analysed using the constant comparative method. Data collection ended when a substantive theory had been generated. Data analysis revealed five categories of findings: fitting in, being myself, being physically comfortable, slipping up and being comfortable (the core category). The theory generated around the core explains how young women direct their sun-related activities towards meeting their physical and psychosocial comfort needs. A contribution of this research is the grounded theory explaining the behaviour of young women in the sun. Further, the theory challenges assumptions that female adolescents necessarily take risks; it explains their sun-related activities in terms of comfort. The theory extends findings from other researchers' descriptive qualitative studies and also appears to apply to young people in countries other than the UK. Understanding the sun-related activity of young women in terms of physical and psychosocial comfort may help nurses to develop new approaches to skin cancer prevention. These could complement existing messages and humanise health promotion. © 2013 John Wiley & Sons Ltd.

Sexual Revictimization: A Routine Activity Theory Explanation.

PubMed

Culatta, Elizabeth; Clay-Warner, Jody; Boyle, Kaitlin M; Oshri, Assaf

2017-04-01

Research has shown that victims of sexual assault are at a significant risk of revictimization. We use routine activity theory to predict how sexual victimization in adolescence relates to depression, substance use, and ultimately revictimization as a young adult. We frame our research within routine activity theory and predict that sexual victimization increases substance use and depressive symptoms, both of which increase the likelihood of revictimization. We test the hypotheses with three waves of data from the Longitudinal Study of Violence Against Women. Using structural equation modeling, we examine the direct and indirect effects of previous sexual victimization, depressive symptoms, and substance use on the odds of victimization during the sophomore year of college. Results suggest that sexual victimization during the sophomore year of college is predicted directly by previous sexual victimization and also indirectly through depressive symptomology, though not substance use. Although understudied in the literature, depression is shown to mediate the relationship between victimization and revictimization, and this finding is consistent with routine activity theory, as well as the state dependence perspective on revictimization. Our findings suggest that depressive symptoms, a long acknowledged consequence of sexual victimization, should also be understood as a source of revictimization risk, indicating the importance of depression screening and intervention for decreasing sexual victimization.

Being smart or getting smarter: Implicit theory of intelligence moderates stereotype threat and stereotype lift effects.

PubMed

Froehlich, Laura; Martiny, Sarah E; Deaux, Kay; Goetz, Thomas; Mok, Sog Yee

2016-09-01

This research explores implicit theory of intelligence (TOI) as a moderator of stereotype activation effects on test performance for members of negatively stereotyped and of favourably stereotyped groups. In Germany, Turkish-origin migrants are stereotyped as low in verbal ability. We predicted that on a test diagnostic of verbal intelligence, endorsement of an entity TOI predicts stereotype threat effects for Turkish-origin students and stereotype lift effects for German students. This effect could account for some of the performance gap between immigrants and host society members after stereotype activation. Study 1 (N = 107) established structural equivalence of implicit theories across the ethnic groups. In two experimental studies (Study 2: N = 182, Study 3: N = 190), we tested the moderating effect of TOI in a 2 (stereotype activation: diagnostic vs. non-diagnostic test) × 2 (ethnicity: German vs. Turkish migration background) experimental design. The results showed that when the test was described as diagnostic of verbal intelligence, higher entity theory endorsement predicted stereotype threat effects for Turkish-origin students (Study 2 and Study 3) and stereotype lift effects for German students (Study 3). The results are discussed in terms of practical implications for educational settings and theoretical implications for processes underlying stereotype activation effects. © 2016 The British Psychological Society.

The interplay of structure and agency in health promotion: integrating a concept of structural change and the policy dimension into a multi-level model and applying it to health promotion principles and practice.

PubMed

Rütten, Alfred; Gelius, Peter

2011-10-01

The recent debate in public health about the "inequality paradox" mirrors a long-standing dispute between proponents of structuralist approaches and advocates of action theory. Both views are genuine perspectives of health promotion, but so far they have not been adequately linked by health promotion theory. Using Anthony Giddens's concepts of structure and agency seems promising, but his theory has a number of shortcomings that need to be amended if it is to be applied successfully to health promotion. After briefly assessing Giddens's theory of structuration, this paper proposes to add to it both the concept of structural change as proposed by William Sewell and the policy dimension as described by Elinor Ostrom in her distinction between "operational" and "collective choice" level. On this basis, a multi-level model of the interaction of structure and agency in health promotion is proposed. This model is then connected to central claims of the Ottawa Charter, i.e. "build healthy public policy", "create supportive environments", "strengthen community actions", and "develop personal skills". A case study from a local-level health promotion project in Germany is used to illustrate the explanatory power of the model, showing how interaction between structure and agency on the operational and on the collective choice level led to the establishment of women-only hours at the municipal indoor swimming pool as well as to increased physical activity levels and improved general self-efficacy among members of the target group. Copyright © 2011 Elsevier Ltd. All rights reserved.

An integral theory of female urinary incontinence. Experimental and clinical considerations.

PubMed

Petros, P E; Ulmsten, U I

1990-01-01

In this Theory paper, the complex interplay of the specific structures involved in female urinary continence are analyzed. In addition the effects of age, hormones, and iatrogenically induced scar tissue on these structures, are discussed specifically with regard to understanding the proper basis for treatment of urinary incontinence. According to the Theory stress and urge symptoms may both derive, for different reasons from the same anatomical defect, a lax vagina. This laxity may be caused by defects within the vaginal wall itself, or its supporting structures i.e. ligaments, muscles, and their connective tissue insertions. The vagina has a dual function. It mediates (transmits) the various muscle movements involved in bladder neck opening and closure through three separate closure mechanisms. It also has a structural function, and prevents urgency by supporting the hypothesized stretch receptors at the proximal urethra and bladder neck. Altered collagen/elastin in the vaginal connective tissue and/or its ligamentous supports may cause laxity. This dissipates the muscle contraction, causing stress incontinence, and/or activation of an inappropriate micturition reflex, ("bladder instability") by stimulation of bladder base stretch receptors. The latter is manifested by symptoms of frequency, urgency, nocturia with or without urine loss.

Theoretical study on the antitumor properties of Ru(II) complexes containing 2-pyridyl, 2-pyridine-4-carboxylic acid ligands

NASA Astrophysics Data System (ADS)

Erkan kariper, Sultan; Sayin, Koray; Karakaş, Duran

2017-12-01

[Ru(bipy)2(CppH)]2+(1), [Ru(bipy)2(Cpp-NH-Hex-COOH)]2+(2), [Ru(dppz)2(CppH)]2+(3) and [Ru(dppz)2(Cpp-NH-Hex-COOH)]2+(4) were calculated by Hartree-Fock (HF), Density Functional Theory (DFT) hybrid B3LYP and Moller-Plesset Perturbation (MPn n = 2,3) theory method and CEP-4G, CEP-31G, CEP-121G, LANL2DZ, LANL2MB, SDD basic sets and a mixed basic set with the keyword GEN in gas phase and water. Structure parameters obtained from optimized structures were compared with experimental parameters. M062X/(6-31G(d))(CEP-4G) level was taken into account for the most appropriate calculation level. IR, UV-VIS and NMR spectrums were examined for structural characterization. The optimal structure was identified via structure parameters, IR, UV-VIS and NMR spectrums. For the most compatible structure, the highest molecular orbital energy (EHOMO) which one of the most effective chemical determiners on the antitumor activity of the complexes, the lowest molecular orbital energy (ELUMO), LUMO-HOMO energy gap, hardness (η), softness (σ), electronegativity (χ), chemical potential (μ), electrophilicity index (ω), molar volume (V), dipole moment (DM), total negative charge (TNC), enthalpy (H), entropy (S) and total energy (E) were calculated. The causes of anticancer activity of the complexes have been studied.

Mathemagenic Activities Program: [Reports from a Conference on New Perspectives in Developmental Assessment (1st, Athens, Georgia, November 15, 1972)].

ERIC Educational Resources Information Center

Smock, Charles D., Ed.; And Others

This set of four research reports is a product of the Mathemagenic Activities Program (MAP) for early childhood education of the University of Georgia Follow Through Program. Based on Piagetian theory, the MAP provides sequentially structured sets of curriculum materials and processes that are designed to continually challenge children in…

"I Feel Totally at One, Totally Alive and Totally Happy": A Psycho-Social Explanation of the Physical Activity and Mental Health Relationship

ERIC Educational Resources Information Center

Crone, D.; Smith, A.; Gough, B.

2005-01-01

This paper reports findings from a qualitative investigation into the relationship between physical activity and mental health from the experiences of participants on exercise referral schemes. A grounded theory methodology was adopted which used focus groups and semi-structured interviews with participants from three exercise referral schemes in…

A Derridaean Reading of the Zone of Proximal Development (ZPD): The Monster in the Play of "Differance"

ERIC Educational Resources Information Center

Flint, Kevin J.

2009-01-01

The institutional machine of contemporary activity theory currently appears to be constrained by centring on the structure of mediated activity first voiced by Vygotsky. As a centring, such a principle, it is argued, continually restores the equilibrium of the institutional machine in alignment with its possible development in the polysemy of…

A brief overview of computational structures technology related activities at NASA Lewis Research Center

NASA Technical Reports Server (NTRS)

Hopkins, Dale A.

1992-01-01

The presentation gives a partial overview of research and development underway in the Structures Division of LeRC, which collectively is referred to as the Computational Structures Technology Program. The activities in the program are diverse and encompass four major categories: (1) composite materials and structures; (2) probabilistic analysis and reliability; (3) design optimization and expert systems; and (4) computational methods and simulation. The approach of the program is comprehensive and entails exploration of fundamental theories of structural mechanics to accurately represent the complex physics governing engine structural performance, formulation, and implementation of computational techniques and integrated simulation strategies to provide accurate and efficient solutions of the governing theoretical models by exploiting the emerging advances in computer technology, and validation and verification through numerical and experimental tests to establish confidence and define the qualities and limitations of the resulting theoretical models and computational solutions. The program comprises both in-house and sponsored research activities. The remainder of the presentation provides a sample of activities to illustrate the breadth and depth of the program and to demonstrate the accomplishments and benefits that have resulted.

Peroxide Activation for Electrophilic Reactivity by the Binuclear Non-heme Iron Enzyme AurF

DOE PAGES

Park, Kiyoung; Li, Ning; Kwak, Yeonju; ...

2017-05-01

Binuclear non-heme iron enzymes activate O 2 for diverse chemistries that include oxygenation of organic substrates and hydrogen atom abstraction. This process often involves the formation of peroxo-bridged biferric intermediates, only some of which can perform electrophilic reactions. To elucidate the geometric and electronic structural requirements to activate peroxo reactivity, the active peroxo intermediate in 4-aminobenzoate N-oxygenase (AurF) has been characterized spectroscopically and computationally. A magnetic circular dichroism study of reduced AurF shows that its electronic and geometric structures are poised to react rapidly with O 2. Nuclear resonance vibrational spectroscopic definition of the peroxo intermediate formed in this reactionmore » shows that the active intermediate has a protonated peroxo bridge. Density functional theory computations on the structure established here show that the protonation activates peroxide for electrophilic/single-electron-transfer reactivity. As a result, this activation of peroxide by protonation is likely also relevant to the reactive peroxo intermediates in other binuclear non-heme iron enzymes.« less

Peroxide Activation for Electrophilic Reactivity by the Binuclear Non-heme Iron Enzyme AurF

DOE Office of Scientific and Technical Information (OSTI.GOV)

Park, Kiyoung; Li, Ning; Kwak, Yeonju

Binuclear non-heme iron enzymes activate O 2 for diverse chemistries that include oxygenation of organic substrates and hydrogen atom abstraction. This process often involves the formation of peroxo-bridged biferric intermediates, only some of which can perform electrophilic reactions. To elucidate the geometric and electronic structural requirements to activate peroxo reactivity, the active peroxo intermediate in 4-aminobenzoate N-oxygenase (AurF) has been characterized spectroscopically and computationally. A magnetic circular dichroism study of reduced AurF shows that its electronic and geometric structures are poised to react rapidly with O 2. Nuclear resonance vibrational spectroscopic definition of the peroxo intermediate formed in this reactionmore » shows that the active intermediate has a protonated peroxo bridge. Density functional theory computations on the structure established here show that the protonation activates peroxide for electrophilic/single-electron-transfer reactivity. As a result, this activation of peroxide by protonation is likely also relevant to the reactive peroxo intermediates in other binuclear non-heme iron enzymes.« less

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

NASA Astrophysics Data System (ADS)

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

2017-02-01

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

The mechanics of fault-bend folding and tear-fault systems in the Niger Delta

NASA Astrophysics Data System (ADS)

Benesh, Nathan Philip

This dissertation investigates the mechanics of fault-bend folding using the discrete element method (DEM) and explores the nature of tear-fault systems in the deep-water Niger Delta fold-and-thrust belt. In Chapter 1, we employ the DEM to investigate the development of growth structures in anticlinal fault-bend folds. This work was inspired by observations that growth strata in active folds show a pronounced upward decrease in bed dip, in contrast to traditional kinematic fault-bend fold models. Our analysis shows that the modeled folds grow largely by parallel folding as specified by the kinematic theory; however, the process of folding over a broad axial surface zone yields a component of fold growth by limb rotation that is consistent with the patterns observed in natural folds. This result has important implications for how growth structures can he used to constrain slip and paleo-earthquake ages on active blind-thrust faults. In Chapter 2, we expand our DEM study to investigate the development of a wider range of fault-bend folds. We examine the influence of mechanical stratigraphy and quantitatively compare our models with the relationships between fold and fault shape prescribed by the kinematic theory. While the synclinal fault-bend models closely match the kinematic theory, the modeled anticlinal fault-bend folds show robust behavior that is distinct from the kinematic theory. Specifically, we observe that modeled structures maintain a linear relationship between fold shape (gamma) and fault-horizon cutoff angle (theta), rather than expressing the non-linear relationship with two distinct modes of anticlinal folding that is prescribed by the kinematic theory. These observations lead to a revised quantitative relationship for fault-bend folds that can serve as a useful interpretation tool. Finally, in Chapter 3, we examine the 3D relationships of tear- and thrust-fault systems in the western, deep-water Niger Delta. Using 3D seismic reflection data and new map-based structural restoration techniques, we find that the tear faults have distinct displacement patterns that distinguish them from conventional strike-slip faults and reflect their roles in accommodating displacement gradients within the fold-and-thrust belt.

Lost for emotion words: What motor and limbic brain activity reveals about autism and semantic theory

PubMed Central

Moseley, Rachel L.; Shtyrov, Yury; Mohr, Bettina; Lombardo, Michael V.; Baron-Cohen, Simon; Pulvermüller, Friedemann

2015-01-01

Autism spectrum conditions (ASC) are characterised by deficits in understanding and expressing emotions and are frequently accompanied by alexithymia, a difficulty in understanding and expressing emotion words. Words are differentially represented in the brain according to their semantic category and these difficulties in ASC predict reduced activation to emotion-related words in limbic structures crucial for affective processing. Semantic theories view ‘emotion actions’ as critical for learning the semantic relationship between a word and the emotion it describes, such that emotion words typically activate the cortical motor systems involved in expressing emotion actions such as facial expressions. As ASC are also characterised by motor deficits and atypical brain structure and function in these regions, motor structures would also be expected to show reduced activation during emotion-semantic processing. Here we used event-related fMRI to compare passive processing of emotion words in comparison to abstract verbs and animal names in typically-developing controls and individuals with ASC. Relatively reduced brain activation in ASC for emotion words, but not matched control words, was found in motor areas and cingulate cortex specifically. The degree of activation evoked by emotion words in the motor system was also associated with the extent of autistic traits as revealed by the Autism Spectrum Quotient. We suggest that hypoactivation of motor and limbic regions for emotion word processing may underlie difficulties in processing emotional language in ASC. The role that sensorimotor systems and their connections might play in the affective and social-communication difficulties in ASC is discussed. PMID:25278250

User experience of lower-limb orthosis.

PubMed

Yang, Bing-Shiang; Chen, Yen-Wan; Tong, Ji-Rou

2017-06-09

If an assistive device is not acceptable to the user, it will not achieve efficacy and would be resource-wasting. This study employed in-depth interviews to understand what users' individual activities of daily living, problems of using orthoses, and considerations for selecting orthoses are. We conducted qualitative interviews with 35 lower-limb orthosis users, and semi-structured interviews were applied in this study. We analyzed the interview data from transcripts, through coding and concepts, to theories based on grounded theory. The results showed that problems of using orthoses are mostly related to activities of daily living of the user and user's expectation. Therefore, in order to enhance its efficacy and use intention, the design and prescribing process of orthoses need to address the problems in the light of activities of daily living and user education.

Wing Shape Sensing from Measured Strain

NASA Technical Reports Server (NTRS)

Pak, Chan-Gi

2015-01-01

A new two-step theory is investigated for predicting the deflection and slope of an entire structure using strain measurements at discrete locations. In the first step, a measured strain is fitted using a piecewise least-squares curve fitting method together with the cubic spline technique. These fitted strains are integrated twice to obtain deflection data along the fibers. In the second step, computed deflection along the fibers are combined with a finite element model of the structure in order to interpolate and extrapolate the deflection and slope of the entire structure through the use of the System Equivalent Reduction and Expansion Process. The theory is first validated on a computational model, a cantilevered rectangular plate wing. The theory is then applied to test data from a cantilevered swept-plate wing model. Computed results are compared with finite element results, results using another strain-based method, and photogrammetry data. For the computational model under an aeroelastic load, maximum deflection errors in the fore and aft, lateral, and vertical directions are -3.2 percent, 0.28 percent, and 0.09 percent, respectively; and maximum slope errors in roll and pitch directions are 0.28 percent and -3.2 percent, respectively. For the experimental model, deflection results at the tip are shown to be accurate to within 3.8 percent of the photogrammetry data and are accurate to within 2.2 percent in most cases. In general, excellent matching between target and computed values are accomplished in this study. Future refinement of this theory will allow it to monitor the deflection and health of an entire aircraft in real time, allowing for aerodynamic load computation, active flexible motion control, and active induced drag reduction..

Wing Shape Sensing from Measured Strain

NASA Technical Reports Server (NTRS)

Pak, Chan-gi

2015-01-01

A new two-step theory is investigated for predicting the deflection and slope of an entire structure using strain measurements at discrete locations. In the first step, a measured strain is fitted using a piecewise least-squares curve fitting method together with the cubic spline technique. These fitted strains are integrated twice to obtain deflection data along the fibers. In the second step, computed deflection along the fibers are combined with a finite element model of the structure in order to interpolate and extrapolate the deflection and slope of the entire structure through the use of the System Equivalent Reduction and Expansion Process. The theory is first validated on a computational model, a cantilevered rectangular plate wing. The theory is then applied to test data from a cantilevered swept-plate wing model. Computed results are compared with finite element results, results using another strainbased method, and photogrammetry data. For the computational model under an aeroelastic load, maximum deflection errors in the fore and aft, lateral, and vertical directions are -3.2%, 0.28%, and 0.09%, respectively; and maximum slope errors in roll and pitch directions are 0.28% and -3.2%, respectively. For the experimental model, deflection results at the tip are shown to be accurate to within 3.8% of the photogrammetry data and are accurate to within 2.2% in most cases. In general, excellent matching between target and computed values are accomplished in this study. Future refinement of this theory will allow it to monitor the deflection and health of an entire aircraft in real time, allowing for aerodynamic load computation, active flexible motion control, and active induced drag reduction.

Quantum Chemical Studies of Actinides and Lanthanides: From Small Molecules to Nanoclusters

NASA Astrophysics Data System (ADS)

Vlaisavljevich, Bess

Research into actinides is of high interest because of their potential applications as an energy source and for the environmental implications therein. Global concern has arisen since the development of the actinide concept in the 1940s led to the industrial scale use of the commercial nuclear energy cycle and nuclear weapons production. Large quantities of waste have been generated from these processes inspiring efforts to address fundamental questions in actinide science. In this regard, the objective of this work is to use theory to provide insight and predictions into actinide chemistry, where experimental work is extremely challenging because of the intrinsic difficulties of the experiments themselves and the safety issues associated with this type of chemistry. This thesis is a collection of theoretical studies of actinide chemistry falling into three categories: quantum chemical and matrix isolation studies of small molecules, the electronic structure of organoactinide systems, and uranyl peroxide nanoclusters and other solid state actinide compounds. The work herein not only spans a wide range of systems size but also investigates a range of chemical problems. Various quantum chemical approaches have been employed. Wave function-based methods have been used to study the electronic structure of actinide containing molecules of small to middle-size. Among these methods, the complete active space self consistent field (CASSCF) approach with corrections from second-order perturbation theory (CASPT2), the generalized active space SCF (GASSCF) approach, and Moller-Plesset second-order perturbation theory (MP2) have been employed. Likewise, density functional theory (DFT) has been used along with analysis tools like bond energy decomposition, bond orders, and Bader's Atoms in Molecules. From these quantum chemical results, comparison with experimentally obtained structures and spectra are made.

Testing the utility of three social-cognitive models for predicting objective and self-report physical activity in adults with type 2 diabetes.

PubMed

Plotnikoff, Ronald C; Lubans, David R; Penfold, Chris M; Courneya, Kerry S

2014-05-01

Theory-based interventions to promote physical activity (PA) are more effective than atheoretical approaches; however, the comparative utility of theoretical models is rarely tested in longitudinal designs with multiple time points. Further, there is limited research that has simultaneously tested social-cognitive models with self-report and objective PA measures. The primary aim of this study was to test the predictive ability of three theoretical models (social cognitive theory, theory of planned behaviour, and protection motivation theory) in explaining PA behaviour. Participants were adults with type 2 diabetes (n = 287, 53.8% males, mean age = 61.6 ± 11.8 years). Theoretical constructs across the three theories were tested to prospectively predict PA behaviour (objective and self-report) across three 6-month time intervals (baseline-6, 6-12, 12-18 months) using structural equation modelling. PA outcomes were steps/3 days (objective) and minutes of MET-weighted PA/week (self-report). The mean proportion of variance in PA explained by these models was 6.5% for objective PA and 8.8% for self-report PA. Direct pathways to PA outcomes were stronger for self-report compared with objective PA. These theories explained a small proportion of the variance in longitudinal PA studies. Theory development to guide interventions for increasing and maintaining PA in adults with type 2 diabetes requires further research with objective measures. Theory integration across social-cognitive models and the inclusion of ecological levels are recommended to further explain PA behaviour change in this population. Statement of contribution What is already known on this subject? Social-cognitive theories are able to explain partial variance for physical activity (PA) behaviour. What does this study add? The testing of three theories in a longitudinal design over 3, 6-month time intervals. The parallel use and comparison of both objective and self-report PA measures in testing these theories. © 2013 The British Psychological Society.

Doping Among Professional Athletes in Iran: A Test of Akers's Social Learning Theory.

PubMed

Kabiri, Saeed; Cochran, John K; Stewart, Bernadette J; Sharepour, Mahmoud; Rahmati, Mohammad Mahdi; Shadmanfaat, Syede Massomeh

2018-04-01

The use of performance-enhancing drugs (PED) is common among Iranian professional athletes. As this phenomenon is a social problem, the main purpose of this research is to explain why athletes engage in "doping" activity, using social learning theory. For this purpose, a sample of 589 professional athletes from Rasht, Iran, was used to test assumptions related to social learning theory. The results showed that there are positive and significant relationships between the components of social learning theory (differential association, differential reinforcement, imitation, and definitions) and doping behavior (past, present, and future use of PED). The structural modeling analysis indicated that the components of social learning theory accounts for 36% of the variance in past doping behavior, 35% of the variance in current doping behavior, and 32% of the variance in future use of PED.

Rational Emotive Education

ERIC Educational Resources Information Center

Knaus, William

1977-01-01

Rational Emotive Education--an outgrowth of theories developed by Albert Ellis--is a teaching design of mental health concepts and problem-solving activities designed to help students to approach and cope with their problems through experiential learning, via a structured, thematic sequence of emotive education lessons. (MJB)

Convex decomposition techniques applied to handlebodies

NASA Astrophysics Data System (ADS)

Ortiz, Marcos A.

Contact structures on 3-manifolds are 2-plane fields satisfying a set of conditions. The study of contact structures can be traced back for over two-hundred years, and has been of interest to mathematicians such as Hamilton, Jacobi, Cartan, and Darboux. In the late 1900's, the study of these structures gained momentum as the work of Eliashberg and Bennequin described subtleties in these structures that could be used to find new invariants. In particular, it was discovered that contact structures fell into two classes: tight and overtwisted. While overtwisted contact structures are relatively well understood, tight contact structures remain an area of active research. One area of active study, in particular, is the classification of tight contact structures on 3-manifolds. This began with Eliashberg, who showed that the standard contact structure in real three-dimensional space is unique, and it has been expanded on since. Some major advancements and new techniques were introduced by Kanda, Honda, Etnyre, Kazez, Matic, and others. Convex decomposition theory was one product of these explorations. This technique involves cutting a manifold along convex surfaces (i.e. surfaces arranged in a particular way in relation to the contact structure) and investigating a particular set on these cutting surfaces to say something about the original contact structure. In the cases where the cutting surfaces are fairly nice, in some sense, Honda established a correspondence between information on the cutting surfaces and the tight contact structures supported by the original manifold. In this thesis, convex surface theory is applied to the case of handlebodies with a restricted class of dividing sets. For some cases, classification is achieved, and for others, some interesting patterns arise and are investigated.

The Reinforcement Sensitivity Theory of Personality Questionnaire (RST-PQ): Development and validation.

PubMed

Corr, Philip J; Cooper, Andrew J

2016-11-01

We report the development and validation of a questionnaire measure of the revised reinforcement sensitivity theory (rRST) of personality. Starting with qualitative responses to defensive and approach scenarios modeled on typical rodent ethoexperimental situations, exploratory and confirmatory factor analyses (CFAs) revealed a robust 6-factor structure: 2 unitary defensive factors, fight-flight-freeze system (FFFS; related to fear) and the behavioral inhibition system (BIS; related to anxiety); and 4 behavioral approach system (BAS) factors (Reward Interest, Goal-Drive Persistence, Reward Reactivity, and Impulsivity). Theoretically motivated thematic facets were employed to sample the breadth of defensive space, comprising FFFS (Flight, Freeze, and Active Avoidance) and BIS (Motor Planning Interruption, Worry, Obsessive Thoughts, and Behavioral Disengagement). Based on theoretical considerations, and statistically confirmed, a separate scale for Defensive Fight was developed. Validation evidence for the 6-factor structure came from convergent and discriminant validity shown by correlations with existing personality scales. We offer the Reinforcement Sensitivity Theory of Personality Questionnaire to facilitate future research specifically on rRST and, more broadly, on approach-avoidance theories of personality. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

Rhenium doping induced structural transformation in mono-layered MoS2 with improved catalytic activity for hydrogen evolution reaction

NASA Astrophysics Data System (ADS)

Shi, Wenwu; Wang, Zhiguo; Qing Fu, Yong

2017-10-01

This paper reports a new design methodology to improve catalytic activities of catalysts based on 2D transition metal dichalcogenides through elemental doping which induces structural transformations. Effects of rhenium (Re) doping on structural stability/phase transformation and catalytic activity of mono-layered trigonal prismatic (2H) MoS2 were investigated using density functional theory as one example. Results show that 2H-Mo1-x Re x S2 transforms into 1T‧-Mo1-x Re x S2MoS2 as the value of x is larger than 0.4, and the transfer of the electron from Re to Mo is identified as the main reason for this structural transformation. The 1T‧-Mo1-x Re x S2 shows a good catalytic activity for the hydrogen evolution reaction when 0.75  ⩽  x  ⩽  0.94.

Health Risk Perceptions and Exercise in Older Adulthood: An Application of Protection Motivation Theory.

PubMed

Ruthig, Joelle C

2016-09-01

Protection Motivation Theory (PMT) was applied to explore the relationship between perceived risk of acute health crises and intent to exercise. Interviews of 351 community-living older adults assessed prior physical activity (PPA), all PMT components, and exercise intent. A multi-group structural equation model revealed gender differences in PMT predictors of exercise intent. PPA, age, self-efficacy, and response efficacy directly predicted men's intent. Women's PPA and age predicted PMT components of self-efficacy and response costs, which predicted intent. Findings have implications for devising interventions to enhance physical activity in later life by targeting different PMT components for older men and women. © The Author(s) 2014.

Dynamics and Emergent Structures in Active Fluids

NASA Astrophysics Data System (ADS)

Baskaran, Aparna

2014-03-01

In this talk, we consider an active fluid of colloidal sized particles, with the primary manifestation of activity being a self-replenishing velocity along one body axis of the particle. This is a minimal model for varied systems such as bacterial colonies, cytoskeletal filament motility assays vibrated granular particles and self propelled diffusophoretic colloids, depending on the nature of interaction among the particles. Using microscopic Brownian dynamics simulations, coarse-graining using the tools of non-equilibrium statistical mechanics and analysis of macroscopic hydrodynamic theories, we characterize emergent structures seen in these systems, which are determined by the symmetry of the interactions among the active units, such as propagating density waves, dense stationary bands, asters and phase separated isotropic clusters. We identify a universal mechanism, termed ``self-regulation,'' as the underlying physics that leads to these structures in diverse systems. Support from NSF through DMR-1149266 and DMR-0820492.

Engineering Pt/Pd Interfacial Electronic Structures for Highly Efficient Hydrogen Evolution and Alcohol Oxidation.

PubMed

Fan, Jinchang; Qi, Kun; Zhang, Lei; Zhang, Haiyan; Yu, Shansheng; Cui, Xiaoqiang

2017-05-31

Tailoring the interfacial structure of Pt-based catalysts has emerged as an effective strategy to improve catalytic activity. However, little attention has been focused on investigating the relationship between the interfacial facets and their catalytic activity. Here, we design and implement Pd-Pt interfaces with controlled heterostructure features by epitaxially growing Pt nanoparticles on Pd nanosheets. On the basis of both density functional theory calculation and experimental results, we demonstrate that charge transfer from Pd to Pt is highly dependent on the interfacial facets of Pd substrates. Therefore, the Pd-Pt heterostructure with Pd(100)-Pt interface exhibits excellent activity and long-term stability for hydrogen evolution and methanol/ethanol oxidation reactions in alkaline medium, much better than that with Pd (111)-Pt interface or commercial Pt/C. Interfacial crystal facet-dependent electronic structural modulation sheds a light on the design and investigation of new heterostructures for high-activity catalysts.

Density functional theory determination of structural and electronic properties of struvite.

PubMed

Romanowski, Zbigniew; Kempisty, Paweł; Prywer, Jolanta; Krukowski, Stanisław; Torzewska, Agnieszka

2010-07-29

Crystallographic structure, total energy, electronic structure, and the most important elastic properties of struvite, NH(4)MgPO(4).6H(2)O, the main component of infectious urinary stones, are presented. The calculations were performed using ab initio full-electron calculations within the density functional theory-generalized gradient approximation (DFT-GGA) framework. The obtained crystallographic symmetry and the calculated lattice parameters and also the elastic constants are in good agreement with the experimental data. The elastic properties are essential for establishing an optimal response of urinary stones during shock-wave lithotripsy. The calculated electronic charge distribution confirms the layered structure of the struvite crystals. The polar character of the crystal, well-known from crystal growth experiments, was also confirmed by the magnitude of spontaneous polarization which was obtained from direct determination of the electrical dipole density. The calculated value of spontaneous polarization is equal to -8.8 microC cm(-2). This feature may play a key role in struvite crystallization, electrically binding the charged active impurities and other active species, and consequently determining urinary stone formation. We also present the results of our own experiment of the mineralization of struvite induced to growth by Proteus bacteria which are mainly isolated from infectious urinary stones.

Brain Research and Learning.

ERIC Educational Resources Information Center

Claycomb, Mary

Current research on brain activity has many implications for educators. The triune brain concept and the left and right hemisphere concepts are among the many complex theories evolving from experimentation and observation. The triune brain concept suggests that the human forebrain has expanded while retaining three structurally unique formations…

The place of human values in the language of science: Kuhn, Saussure, and structuralism.

PubMed

Psaty, B M; Inui, T S

1991-12-01

The current paradigm in medicine generally distinguishes between genetic and environmental causes of disease. Although the word "paradigm" has become a commonplace, the theories of Thomas Kuhn have not received much attention in the journals of medicine. Kuhn's structuralist method differs radically from the daily activities of the scientific method itself. Using linguistic theory, this essay offers a structuralist reading of Thomas Kuhn's The Structure of Scientific Revolutions. Our purpose is to highlight the similarities between these structuralist models of science and language. In part, we focus on the logic that enables Kuhn to assert the priority of perception over interpretation in the history of science. To illustrate some of these issues, we refer to the distinction between environmental and genetic causes of disease. While the activity of scientific research results in the revision of concepts in science, the production of significant differences that shape our knowledge is in part a social and linguistic process.

Psychometric properties of the Social Cognitive Theory questionnaire for physical activity in a sample of Iranian adolescent girl students.

PubMed

Ardestani, M S; Niknami, S; Hidarnia, A; Hajizadeh, E

2016-08-18

This research examined the validity and reliability of a researcher-developed questionnaire based on Social Cognitive Theory (SCT) to assess the physical activity behaviour of Iranian adolescent girls (SCT-PAIAGS). Psychometric properties of the SCT-PAIAGS were assessed by determining its face validity, content and construct validity as well as its reliability. In order to evaluate factor structure, cross-sectional research was conducted on 400 high-school girls in Tehran. Content validity index, content validity ratio and impact score for the SCT-PAIAGS varied between 0.97-1, 0.91-1 and 4.6-4.9 respectively. Confirmatory factor analysis approved a six-factor structure comprising self-efficacy, self-regulation, family support, friend support, outcome expectancy and self-efficacy to overcoming impediments. Factor loadings, t-values and fit indices showed that the SCT model was fitted to the data. Cronbach's α-coefficient ranged from 0.78 to 0.85 and intraclass correlation coefficient from 0.73 to 0.90.

A density functional theory study of CO oxidation on CuO1-x(111).

PubMed

Yang, Bing-Xing; Ye, Li-Ping; Gu, Hui-Jie; Huang, Jin-Hua; Li, Hui-Ying; Luo, Yong

2015-08-01

The surface structures, CO adsorption, and oxidation-reaction properties of CuO1-x(111) with different reduction degree have been investigated by using density functional theory including on-site Coulomb corrections (DFT + U). Results indicate that the reduction of Cu has a great influence on the adsorption of CO. Electron localization caused by the reduction turns Cu(2+) to Cu(+), which interacts much stronger with CO, and the adsorption strength of CO is related to the electronic interaction with the substrate as well as the structural relaxation. In particular, the electronic interaction is proved to be the decisive factor. The surfaces of CuO1-x(111) with different reduction degree all have good adsorption to CO. With the expansion of the surface reduction degree, the amount of CO that is stably adsorbed on the surface increases, while the number of surface active lattice O decreases. In general, the activity of CO oxidation first rises and then declines.

Brain Structure and Organization Five Decades After Childhood Onset Epilepsy

PubMed Central

Garcia-Ramos, Camille; Bobholz, Sam; Dabbs, Kevin; Hermann, Bruce; Joutsa, Juho; Rinne, Juha O.; Karrasch, Mira; Prabhakaran, Vivek; Shinnar, Shlomo; Sillanpää, Matti

2017-01-01

The purpose of this project was to characterize brain structure and organization in persons with active and remitted childhood onset epilepsy 50 years after diagnosis compared to healthy controls. Participants from a population-based investigation of uncomplicated childhood onset epilepsy were followed up 5 decades later. Forty-one participants had a history of childhood onset epilepsy (mean age of onset= 5.2 yrs, current chronological age= 56.0 yrs) and were compared to 48 population-based controls (mean age= 55.9 yrs). Of the epilepsy participants, 8 had persisting active epilepsy and in 33 the epilepsy had remitted. All participants underwent 3T MRI with subsequent vertex analysis of cortical volume, thickness, surface area and gyral complexity. In addition, cortical and subcortical volumes, including regions of the frontal, parietal, temporal, and occipital lobes, and subcortical structures including amygdala, thalamus, and hippocampus, were analyzed using graph theory techniques. There were modest group differences in traditional vertex-based analyses of cortical volume, thickness, surface area and gyral index, as well as across volumes of subcortical structures, after correction for multiple comparisons. Graph theory analyses revealed suboptimal topological structural organization with enhanced network segregation and reduced global integration in the epilepsy participants compared to controls, these patterns significantly more extreme in the active epilepsy group. Furthermore, both groups with epilepsy presented a greater number of higher Z-score regions in betweenness centrality (BC) than lower Z-score regions compared to controls. Also, contrary to the group with remitted epilepsy, patients with active epilepsy presented most of their high BC Z-score regions in subcortical areas including the amygdala, thalamus, hippocampus, pallidum and accumbens. Overall, this population-based investigation of long term outcome (5 decades) of childhood onset epilepsy reveals persisting abnormalities, especially when examined by graph theoretical measurements, and provides new insights into the very long term outcomes of active and remitted epilepsy. PMID:28370719

Computational Methods in Drug Discovery

PubMed Central

Sliwoski, Gregory; Kothiwale, Sandeepkumar; Meiler, Jens

2014-01-01

Computer-aided drug discovery/design methods have played a major role in the development of therapeutically important small molecules for over three decades. These methods are broadly classified as either structure-based or ligand-based methods. Structure-based methods are in principle analogous to high-throughput screening in that both target and ligand structure information is imperative. Structure-based approaches include ligand docking, pharmacophore, and ligand design methods. The article discusses theory behind the most important methods and recent successful applications. Ligand-based methods use only ligand information for predicting activity depending on its similarity/dissimilarity to previously known active ligands. We review widely used ligand-based methods such as ligand-based pharmacophores, molecular descriptors, and quantitative structure-activity relationships. In addition, important tools such as target/ligand data bases, homology modeling, ligand fingerprint methods, etc., necessary for successful implementation of various computer-aided drug discovery/design methods in a drug discovery campaign are discussed. Finally, computational methods for toxicity prediction and optimization for favorable physiologic properties are discussed with successful examples from literature. PMID:24381236

Observations and theory of the AMPTE magnetotail barium releases

NASA Technical Reports Server (NTRS)

Bernhardt, P. A.; Roussel-Dupre, R. A.; Pongratz, M. B.; Haerendel, G.; Valenzuela, A.

1987-01-01

The barium releases in the magnetotail during the Active Magnetospheric Particle Tracer Explorers (AMPTE) operation were monitored by ground-based imagers and by instruments on the Ion Release Module. After each release, the data show the formation of a structured diamagnetic cavity. The cavity grows until the dynamic pressure of the expanding ions balances the magnetic pressure on its surface. The magnetic field inside the cavity is zero. The barium ions collect on the surface of the cavity, producing a shell. Plasma irregularities form along magnetic field lines draped over the surface of the cavity. The scale size of the irregularities is nearly equal to the thickness of the shell. The evolution and structuring of the diamagnetic cavity are modeled using magnetohydrodynamics theory.

Aeroservoelasticity

NASA Technical Reports Server (NTRS)

Noll, Thomas E.

1990-01-01

The paper describes recent accomplishments and current research projects along four main thrusts in aeroservoelasticity at NASA Langley. One activity focuses on enhancing the modeling and analysis procedures to accurately predict aeroservoelastic interactions. Improvements to the minimum-state method of approximating unsteady aerodynamics are shown to provide precise low-order models for design and simulation tasks. Recent extensions in aerodynamic correction-factor methodology are also described. With respect to analysis procedures, the paper reviews novel enhancements to matched filter theory and random process theory for predicting the critical gust profile and the associated time-correlated gust loads for structural design considerations. Two research projects leading towards improved design capability are also summarized: (1) an integrated structure/control design capability and (2) procedures for obtaining low-order robust digital control laws for aeroelastic applications.

Entropy favours open colloidal lattices

NASA Astrophysics Data System (ADS)

Mao, Xiaoming; Chen, Qian; Granick, Steve

2013-03-01

Burgeoning experimental and simulation activity seeks to understand the existence of self-assembled colloidal structures that are not close-packed. Here we describe an analytical theory based on lattice dynamics and supported by experiments that reveals the fundamental role entropy can play in stabilizing open lattices. The entropy we consider is associated with the rotational and vibrational modes unique to colloids interacting through extended attractive patches. The theory makes predictions of the implied temperature, pressure and patch-size dependence of the phase diagram of open and close-packed structures. More generally, it provides guidance for the conditions at which targeted patchy colloidal assemblies in two and three dimensions are stable, thus overcoming the difficulty in exploring by experiment or simulation the full range of conceivable parameters.

Systematic review of the neural basis of social cognition in patients with mood disorders.

PubMed

Cusi, Andrée M; Nazarov, Anthony; Holshausen, Katherine; Macqueen, Glenda M; McKinnon, Margaret C

2012-05-01

This review integrates neuroimaging studies of 2 domains of social cognition--emotion comprehension and theory of mind (ToM)--in patients with major depressive disorder and bipolar disorder. The influence of key clinical and method variables on patterns of neural activation during social cognitive processing is also examined. Studies were identified using PsycINFO and PubMed (January 1967 to May 2011). The search terms were "fMRI," "emotion comprehension," "emotion perception," "affect comprehension," "affect perception," "facial expression," "prosody," "theory of mind," "mentalizing" and "empathy" in combination with "major depressive disorder," "bipolar disorder," "major depression," "unipolar depression," "clinical depression" and "mania." Taken together, neuroimaging studies of social cognition in patients with mood disorders reveal enhanced activation in limbic and emotion-related structures and attenuated activity within frontal regions associated with emotion regulation and higher cognitive functions. These results reveal an overall lack of inhibition by higher-order cognitive structures on limbic and emotion-related structures during social cognitive processing in patients with mood disorders. Critically, key variables, including illness burden, symptom severity, comorbidity, medication status and cognitive load may moderate this pattern of neural activation. Studies that did not include control tasks or a comparator group were included in this review. Further work is needed to examine the contribution of key moderator variables and to further elucidate the neural networks underlying altered social cognition in patients with mood disorders. The neural networks under lying higher-order social cognitive processes, including empathy, remain unexplored in patients with mood disorders.

Physical activity prescription among Mexican physicians: a structural equation analysis of the theory of planned behaviour.

PubMed

Galaviz, K I; Jauregui-Ulloa, E; Fabrigar, L R; Latimer-Cheung, A; Lopez y Taylor, J; Lévesque, L

2015-03-01

To describe the physical activity (PA) prescribing behaviour of Mexican primary care physicians and determine if the theory of planned behaviour (TPB) explains this behaviour. 633 physicians (56% male, mean age 38 years) from 305 primary care clinics in Jalisco, Mexico self-reported PA prescription behaviour, PA involvement, attitude, subjective norm, perceived behavioural control (PBC) and intention related to PA prescription behaviour. Structural equation modelling (SEM) was employed. 48% of physicians reported they always ask patients about their PA, 33% provide verbal prescriptions, 6% provide written prescriptions, 8% refer patients to PA resources and 4% assess patient fitness. SEM analysis showed that the fit of the TPB model was satisfactory (RMSEA = 0.05, CFI = 0.98, SRMR = 0.05). The model explained 79% of the variance on intention (r(2) = 0.79, p < 0.05), and 14% of the variance on prescription behaviour (r(2) = 0.14, p < 0.05). Subjective norm (β = 0.73, p < 0.05) and attitude (β = 0.16, p < 0.05) explained behavioural intention, while PBC (β = 0.38, p < 0.05) and physician PA (β = 0.15, p < 0.05) explained prescription behaviour. The TPB provided useful insight into physician prescription behaviour, although not all the theory tenets were supported. More research testing the TPB and other theories is needed to better understand psychosocial predictors of this behaviour. Strategies aimed at improving physicians' perceived ability to prescribe PA and their own PA involvement seem worthwhile. © 2015 John Wiley & Sons Ltd.

DFT based vibrational spectroscopic investigations and biological activity of toxic material monocrotophos

NASA Astrophysics Data System (ADS)

Nimmi, D. E.; Sam, S. P. Chandhini; Praveen, S. G.; Binoy, J.

2018-05-01

Many organophosphate compounds exhibiting toxicity are widely used as pesticides and insecticides whose structural features can be explained excellently using geometric simulation using density functional theory and vibrational spectrum. In this work, the molecular structural parameters and vibrational frequencies of the fundamental modes of Monocrotophoshave been obtained using Density functional theory (DFT), using B3LYP functional with 6-311++G(d, p) basis sets and the detailed vibrational analysis of FT-IR and FT-Ramanspectral bands have been carried out using potential energy distribution (PED). The deviation from the resonance structure of phosphate group due to `bridging of oxygen' and π-resonance of amides has been investigated based on the spectral and geometric data. The molecular docking simulation of Monocrotophos with BSA and DNA has been performed to find the mode of binding and the interactions with BSA has been investigated with UV-Visible spectroscopic method, to assess the strength of binding.

The atomic scale structure of CXV carbon: wide-angle x-ray scattering and modeling studies.

PubMed

Hawelek, L; Brodka, A; Dore, J C; Honkimaki, V; Burian, A

2013-11-13

The disordered structure of commercially available CXV activated carbon produced from finely powdered wood-based carbon has been studied using the wide-angle x-ray scattering technique, molecular dynamics and density functional theory simulations. The x-ray scattering data has been converted to the real space representation in the form of the pair correlation function via the Fourier transform. Geometry optimizations using classical molecular dynamics based on the reactive empirical bond order potential and density functional theory at the B3LYP/6-31g* level have been performed to generate nanoscale models of CXV carbon consistent with the experimental data. The final model of the structure comprises four chain-like and buckled graphitic layers containing a small percentage of four-fold coordinated atoms (sp(3) defects) in each layer. The presence of non-hexagonal rings in the atomic arrangement has been also considered.

Dopant activation mechanism of Bi wire-δ-doping into Si crystal, investigated with wavelength dispersive fluorescence x-ray absorption fine structure and density functional theory.

PubMed

Murata, Koichi; Kirkham, Christopher; Shimomura, Masaru; Nitta, Kiyofumi; Uruga, Tomoya; Terada, Yasuko; Nittoh, Koh-Ichi; Bowler, David R; Miki, Kazushi

2017-04-20

We successfully characterized the local structures of Bi atoms in a wire-δ-doped layer (1/8 ML) in a Si crystal, using wavelength dispersive fluorescence x-ray absorption fine structure at the beamline BL37XU, in SPring-8, with the help of density functional theory calculations. It was found that the burial of Bi nanolines on the Si(0 0 1) surface, via growth of Si capping layer at 400 °C by molecular beam epitaxy, reduced the Bi-Si bond length from [Formula: see text] to [Formula: see text] Å. We infer that following epitaxial growth the Bi-Bi dimers of the nanoline are broken, and the Bi atoms are located at substitutional sites within the Si crystal, leading to the shorter Bi-Si bond lengths.

Experiment and density functional theory analyses of GdTaO4 single crystal

NASA Astrophysics Data System (ADS)

Ding, Shoujun; Kinross, Ashlie; Wang, Xiaofei; Yang, Huajun; Zhang, Qingli; Liu, Wenpeng; Sun, Dunlu

2018-05-01

GdTaO4 is a type of excellent materials that can be used as scintillation, laser matrix as well as self-activated phosphor has generated significant interest. Whereas its band structure, electronic structure and optical properties are still need elucidation. To solve this intriguing problem, high-quality GdTaO4 single crystal (M-type) was grown successfully using Czochralski method. Its structure as well as optical properties was determined in experiment. Moreover, a systematic theoretical calculation based on the density function theory methods were performed on M-type and M‧-type GdTaO4 and their band structure, density of state as well as optical properties were obtained. Combine with the performed experiment results, the calculated results were proved with high reliability. Hence, the calculated results obtained in this work could provide a deep understanding of GdTaO4 material, which also useful for the further investigation on GdTaO4 material.

Nota sobre el "Se" como Sujeto Indefinido (A Note on "Se" as an Indefinite Subject)

ERIC Educational Resources Information Center

Lujan, Marta

1975-01-01

Contradicts Pablo Jordan's theory that certain "se" constructions in Spanish are neither passive nor reflexive. It is claimed that syntactic evidence reveals two types of impersonal structures, the impersonal active and the passive reflexive. (Text is in Spanish.) (CK)

Career Paths in Educational Leadership: Examining Principals' Narratives

ERIC Educational Resources Information Center

Parylo, Oksana; Zepeda, Sally J.; Bengtson, Ed

2012-01-01

This qualitative study analyzes the career path narratives of active principals. Structural narrative analysis was supplemented with sociolinguistic theory and thematic narrative analysis to discern the similarities and differences, as well as the patterns in the language used by participating principals. Thematic analysis found four major themes…

Effective Group Dynamics: Theories and Practices.

ERIC Educational Resources Information Center

Murk, Peter J.

Using a brief experiential group activity called "Choosing a Color Exercise" as an introductory measure, this paper explains the basics of group dynamics and reviews the major theoretical relationships between the group's structure, the dynamics of maintenance and task behaviors, and effective individual performances. The types of functional and…

Density functional theory studies of oxygen and carbonate binding to a dicopper patellamide complex.

PubMed

Latifi, Reza; Bagherzadeh, Mojtaba; Milne, Bruce F; Jaspars, Marcel; de Visser, Sam P

2008-12-01

In this work we present results of density functional theory (DFT) calculations on dicopper patellamides and their affinity for molecular oxygen and carbonate. Patellamides are cyclic octapeptides that are produced by a cyanobacterium, and may show promise as therapeutics. Thus, carbonate binding to a dicopper patellamide center gives a stable cyclic octapeptide with a twist of almost 90 degrees . The system exists in close-lying open-shell singlet and triplet spin states with two unpaired electrons in orthogonal sigma* orbitals on each metal center. Subsequently, we replaced carbonate with dioxygen and found a stable Cu2(mu-O)2 diamond shaped patellamide core. In this structure the original dioxygen bond is significantly weakened to essentially a single bond, which should enable the system to transfer these oxygen atoms to substrates. We predicted the IR and Raman spectra of the Cu2(mu-O)2 diamond shaped patellamide structure using density functional theory and found a considerable isotope effect on the O-O stretch vibration for 16O2 versus 18O2 bound structures. Our studies reveal that carbonate forms an extremely stable complex with dicopper patellamide, but that additional molecular oxygen to this system does not give a potential oxidant. Therefore, it is more likely that carbonate prepares the system for dioxygen binding by folding it into the correct configuration followed in the proposed catalytic cycle by a protonation event preceding dioxygen binding to enable the system to reorganize to form a stable Cu2(mu-O)2-patellamide cluster. Alternatively, carbonate may act as an inhibitor that blocks the catalytic activity of the system. It is anticipated that the Cu2(mu-O)2-patellamide structure is a potential active oxidant of the dicopper patellamide complex.

Collective effects on activated segmental relaxation in supercooled polymer melts

NASA Astrophysics Data System (ADS)

Mirigian, Stephen; Schweizer, Kenneth

2013-03-01

We extend the polymer nonlinear Langevin equation (NLE) theory of activated segmental dynamics in supercooled polymer melts in two new directions. First, a well-defined mapping from real monomers to a freely-jointed chain is formulated that retains information about chain stiffness, monomer volume, and the amplitude of thermal density fluctuations. Second, collective effects beyond the local cage scale are included based on an elastic solid-state perspective in the ``shoving model'' spirit which accounts for longer range contributions to the activation barrier. In contrast to previous phenomenological treatments of this model, we formulate an explicit microscopic picture of the hopping event, and derive, not assume, that the collective barrier is directly related to the elastic shear modulus. Local hopping is thus renormalized by collective motions of the surroundings that are required to physically accommodate it. Using the PRISM theory of structure, and known compressibility and chain statistics information, quantitative applications of the new theory to predict the temperature and chain length dependence of the alpha time, shear modulus, and fragility are carried out for a range of real polymer liquids and compared to experiment.

Toda theories as contractions of affine Toda theories

NASA Astrophysics Data System (ADS)

Aghamohammadi, A.; Khorrami, M.; Shariati, A.

1996-02-01

Using a contraction procedure, we obtain Toda theories and their structures, from affine Toda theories and their corresponding structures. By structures, we mean the equation of motion, the classical Lax pair, the boundary term for half line theories, and the quantum transfer matrix. The Lax pair and the transfer matrix so obtained, depend nontrivially on the spectral parameter.

Design of controlled elastic and inelastic structures

NASA Astrophysics Data System (ADS)

Reinhorn, A. M.; Lavan, O.; Cimellaro, G. P.

2009-12-01

One of the founders of structural control theory and its application in civil engineering, Professor Emeritus Tsu T. Soong, envisioned the development of the integral design of structures protected by active control devices. Most of his disciples and colleagues continuously attempted to develop procedures to achieve such integral control. In his recent papers published jointly with some of the authors of this paper, Professor Soong developed design procedures for the entire structure using a design — redesign procedure applied to elastic systems. Such a procedure was developed as an extension of other work by his disciples. This paper summarizes some recent techniques that use traditional active control algorithms to derive the most suitable (optimal, stable) control force, which could then be implemented with a combination of active, passive and semi-active devices through a simple match or more sophisticated optimal procedures. Alternative design can address the behavior of structures using Liapunov stability criteria. This paper shows a unified procedure which can be applied to both elastic and inelastic structures. Although the implementation does not always preserve the optimal criteria, it is shown that the solutions are effective and practical for design of supplemental damping, stiffness enhancement or softening, and strengthening or weakening.

Theory of dynamic barriers, activated hopping, and the glass transition in polymer melts

NASA Astrophysics Data System (ADS)

Schweizer, Kenneth S.; Saltzman, Erica J.

2004-07-01

A statistical mechanical theory of collective dynamic barriers, slow segmental relaxation, and the glass transition of polymer melts is developed by combining, and in some aspects extending, methods of mode coupling, density functional, and activated hopping transport theories. A coarse-grained description of polymer chains is adopted and the melt is treated as a liquid of segments. The theory is built on the idea that collective density fluctuations on length scales considerably longer than the local cage scale are of primary importance in the deeply supercooled regime. The barrier hopping or segmental relaxation time is predicted to be a function primarily of a single parameter that is chemical structure, temperature, and pressure dependent. This parameter depends on the material-specific dimensionless amplitude of thermal density fluctuations (compressibility) and a reduced segmental density determined by the packing length and backbone characteristic ratio. Analytic results are derived for a crossover temperature Tc, collective barrier, and glass transition temperature Tg. The relation of these quantities to structural and thermodynamic properties of the polymer melt is established. A universal power-law scaling behavior of the relaxation time below Tc is predicted based on identification of a reduced temperature variable that quantifies the breadth of the supercooled regime. Connections between the ratio Tc/Tg, two measures of dynamic fragility, and the magnitude of the local relaxation time at Tg logically follow. Excellent agreement with experiment is found for these generic aspects, and the crucial importance of the experimentally observed near universality of the dynamic crossover time is established. Extensions of the theory to treat the full chain dynamics, heterogeneity, barrier fluctuations, and nonpolymeric thermal glass forming liquids are briefly discussed.

Development and Applications of Advanced Electronic Structure Methods

NASA Astrophysics Data System (ADS)

Bell, Franziska

This dissertation contributes to three different areas in electronic structure theory. The first part of this thesis advances the fundamentals of orbital active spaces. Orbital active spaces are not only essential in multi-reference approaches, but have also become of interest in single-reference methods as they allow otherwise intractably large systems to be studied. However, despite their great importance, the optimal choice and, more importantly, their physical significance are still not fully understood. In order to address this problem, we studied the higher-order singular value decomposition (HOSVD) in the context of electronic structure methods. We were able to gain a physical understanding of the resulting orbitals and proved a connection to unrelaxed natural orbitals in the case of Moller-Plesset perturbation theory to second order (MP2). In the quest to find the optimal choice of the active space, we proposed a HOSVD for energy-weighted integrals, which yielded the fastest convergence in MP2 correlation energy for small- to medium-sized active spaces to date, and is also potentially transferable to coupled-cluster theory. In the second part, we studied monomeric and dimeric glycerol radical cations and their photo-induced dissociation in collaboration with Prof. Leone and his group. Understanding the mechanistic details involved in these processes are essential for further studies on the combustion of glycerol and carbohydrates. To our surprise, we found that in most cases, the experimentally observed appearance energies arise from the separation of product fragments from one another rather than rearrangement to products. The final chapters of this work focus on the development, assessment, and application of the spin-flip method, which is a single-reference approach, but capable of describing multi-reference problems. Systems exhibiting multi-reference character, which arises from the (near-) degeneracy of orbital energies, are amongst the most interesting in chemistry, biology and materials science, yet amongst the most challenging to study with electronic structure methods. In particular, we explored a substituted dimeric BPBP molecule with potential tetraradical character, which gained attention as one of the most promising candidates for an organic conductor. Furthermore, we extended the spin-flip approach to include variable orbital active spaces and multiple spin-flips. This allowed us to perform wave-function-based studies of ground- and excited-states of polynuclear metal complexes, polyradicals, and bond-dissociation processes involving three or more bonds.

Predicting healthy and unhealthy behaviors through physical education: A self-determination theory-based longitudinal approach.

PubMed

Ferriz, R; González-Cutre, D; Sicilia, Á; Hagger, M S

2016-05-01

The aim of this study was to evaluate the relations between three dimensions of the structured teaching environment (promotion of theoretical knowledge, physical learning, and health improvement) in physical education (PE) and the adoption of health-related behaviors by students. The study adopted a two-occasion longitudinal design based on self-determination theory (SDT). PE students (N = 654, mean age = 16.13, SD = .77) completed measures of perceived structured teaching environment, satisfaction of basic psychological needs and motivation for PE, and healthy (physical activity, sport participation, and healthy eating) and unhealthy (consumption of tobacco, alcohol, and drugs) behaviors at the beginning and end of the first year of post-compulsory secondary education. Path analysis of the proposed relations among variables supported SDT tenets and showed positive relations between the three dimensions of the structured teaching environment, the satisfaction of basic psychological needs, and autonomous motivation in PE. Autonomous motivation contributed to an explanation of variance in two healthy behaviors, physical activity and sport participation. However, no relation was found among motivation in PE, healthy eating, and consumption of tobacco, alcohol, and drugs. These results show negligible trans-contextual influence of SDT motivational factors in PE on other healthy behaviors beyond physical activity. © 2015 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study.

PubMed

Dostanić, J; Lončarević, D; Zlatar, M; Vlahović, F; Jovanović, D M

2016-10-05

A series of arylazo pyridone dyes was synthesized by changing the type of the substituent group in the diazo moiety, ranging from strong electron-donating to strong electron-withdrawing groups. The structural and electronic properties of the investigated dyes was calculated at the M062X/6-31+G(d,p) level of theory. The observed good linear correlations between atomic charges and Hammett σp constants provided a basis to discuss the transmission of electronic substituent effects through a dye framework. The reactivity of synthesized dyes was tested through their decolorization efficiency in TiO2 photocatalytic system (Degussa P-25). Quantitative structure-activity relationship analysis revealed a strong correlation between reactivity of investigated dyes and Hammett substituent constants. The reaction was facilitated by electron-withdrawing groups, and retarded by electron-donating ones. Quantum mechanical calculations was used in order to describe the mechanism of the photocatalytic oxidation reactions of investigated dyes and interpret their reactivities within the framework of the Density Functional Theory (DFT). According to DFT based reactivity descriptors, i.e. Fukui functions and local softness, the active site moves from azo nitrogen atom linked to benzene ring to pyridone carbon atom linked to azo bond, going from dyes with electron-donating groups to dyes with electron-withdrawing groups. Copyright © 2016 Elsevier B.V. All rights reserved.

Structural and functional alterations in the prefrontal cortex after post-weaning social isolation: relationship with species-typical and deviant aggression.

PubMed

Biro, Laszlo; Toth, Mate; Sipos, Eszter; Bruzsik, Biborka; Tulogdi, Aron; Bendahan, Samuel; Sandi, Carmen; Haller, Jozsef

2017-05-01

Although the inhibitory control of aggression by the prefrontal cortex (PFC) is the cornerstone of current theories of aggression control, a number of human and laboratory studies showed that the execution of aggression increases PFC activity; moreover, enhanced activation was observed in aggression-related psychopathologies and laboratory models of abnormal aggression. Here, we investigated these apparently contradictory findings in the post-weaning social isolation paradigm (PWSI), an established laboratory model of abnormal aggression. When studied in the resident-intruder test as adults, rats submitted to PWSI showed increased attack counts, increased share of bites directed towards vulnerable body parts of opponents (head, throat, and belly) and reduced social signaling of attacks. These deviations from species-typical behavioral characteristics were associated with a specific reduction in the thickness of the right medial PFC (mPFC), a bilateral decrease in dendritic and glial density, and reduced vascularization on the right-hand side of the mPFC. Thus, the early stressor interfered with mPFC development. Despite these structural deficits, aggressive encounters enhanced the activation of the mPFC in PWSI rats as compared to controls. A voxel-like functional analysis revealed that overactivation was restricted to a circumscribed sub-region, which contributed to the activation of hypothalamic centers involved in the initiation of biting attacks as shown by structural equation modeling. These findings demonstrate that structural alterations and functional hyperactivity can coexist in the mPFC of rats exposed to early stressors, and suggest that the role of the mPFC in aggression control is more complex than suggested by the inhibitory control theory.

Incorporation of nonlinear thermorheological complexity into the phenomenologies of structural relaxation.

PubMed

Hodge, Ian M

2005-09-22

A distribution of activation energies is introduced into the nonlinear Adam-Gibbs ("Hodge-Scherer") phenomenology for structural relaxation. The resulting dependencies of the stretched exponential beta parameter on thermodynamic temperature and fictive temperature (nonlinear thermorheological complexity) are derived. No additional adjustable parameters are introduced, and contact is made with the predictions of the random first-order transition theory of aging of Lubchenko and Wolynes [J. Chem. Physics121, 2852 (2004)].

Mechanism of Hydrogen Production in [Fe-Fe]-Hydrogenase: A Density Functional Theory Study (Preprint)

DTIC Science & Technology

2007-03-01

of NiFe hydrogenases. Dalton Transactions 2003,4030-4038. (9) Armstrong, F. A., Hydrogenases: active site puzzles and progress. Current Opinion in...DFT Investigation of Structural, Electronic, and Catalytic Properties of Diiron Complexes Related to the [2Fe]H Subcluster of Fe-Only Hydrogenases...Hydrogenases: Effects of Redox State and Ligand Characteristics on Structural, Electronic, and Reactivity Properties of Complexes Related to the [2Fe]H

Evaluation of antioxidant activity and electronic structure of aspirin and paracetamol

NASA Astrophysics Data System (ADS)

Motozaki, W.; Nagatani, Y.; Kimura, Y.; Endo, K.; Takemura, T.; Kurmaev, E. Z.; Moewes, A.

2011-01-01

We present a study of electronic structure, chemical bonding, and antioxidant activity of phenolic antioxidants (aspirin and paracetamol). X-ray photoelectron and emission spectra of the antioxidants have been simulated by deMon density functional theory (DFT) calculations of the molecules. The chemical bonding of aspirin is characterized by the formation of oxygen 'lone-pair' π-orbitals which can neutralize free radicals and thus be related to antioxidant properties of the drug. In the case of paracetamol the additional nitrogen 'lone pair' is formed which can explain toxicity of the drug. We propose an evaluation method of antioxidant activity based on the relationship between experimental half-wave oxidation potential ( Ep/2 ) and calculated ionization potentials ( IP) by the DFT calculations, and can conclude that paracetamol has the higher antioxidant activity than aspirin.

The discourse of design-based science classroom activities

NASA Astrophysics Data System (ADS)

Azevedo, Flávio S.; Martalock, Peggy L.; Keser, Tugba

2015-06-01

This paper is an initial contribution to a general theory in which science classroom activity types and epistemological discourse practices are systematically linked. The idea is that activities and discourse are reflexively related, so that different types of science classroom activities (e.g., scientific argumentation, modeling, and design) recruit characteristically distinct forms of participants' (students and teacher) discourse. Such a general theory would eventually map out the full spectrum of discourse practices (and their patterns of manifestation) across various kinds of science classroom activities, and reveal new relationships between forms of both discourse and activities. Because this defines a complex and long-term project, here our aim is simply to delineate this larger theoretical program and to illustrate it with a detailed case study—namely, that of mapping out and characterizing the discourse practices of design- based science classroom activities. To do so, we draw on data from an activity that is prototypically design-based—i.e., one in which students iteratively design and refine an artifact (in this case, pictorial representations of moving objects)—and examine the structure and dynamics of the whole-class discourse practices that emerge around these representational forms. We then compare and contrast these discourse practices to those of an activity that is prototypical of scientific argumentation (taken from the literature)—i.e., one in which students argue between competing theories and explanations of a phenomenon—and begin to illustrate the kinds of insights our theoretical program might afford.

Stereotypes Possess Heterogeneous Directionality: A Theoretical and Empirical Exploration of Stereotype Structure and Content

PubMed Central

Cox, William T. L.; Devine, Patricia G.

2015-01-01

We advance a theory-driven approach to stereotype structure, informed by connectionist theories of cognition. Whereas traditional models define or tacitly assume that stereotypes possess inherently Group → Attribute activation directionality (e.g., Black activates criminal), our model predicts heterogeneous stereotype directionality. Alongside the classically studied Group → Attribute stereotypes, some stereotypes should be bidirectional (i.e., Group ⇄ Attribute) and others should have Attribute → Group unidirectionality (e.g., fashionable activates gay). We tested this prediction in several large-scale studies with human participants (NCombined = 4,817), assessing stereotypic inferences among various groups and attributes. Supporting predictions, we found heterogeneous directionality both among the stereotype links related to a given social group and also between the links of different social groups. These efforts yield rich datasets that map the networks of stereotype links related to several social groups. We make these datasets publicly available, enabling other researchers to explore a number of questions related to stereotypes and stereotyping. Stereotype directionality is an understudied feature of stereotypes and stereotyping with widespread implications for the development, measurement, maintenance, expression, and change of stereotypes, stereotyping, prejudice, and discrimination. PMID:25811181

Antibacterial activity, thermal stability and ab initio study of copolymer containing sulfobetaine and carboxybetaine groups

NASA Astrophysics Data System (ADS)

Tarannum, Nazia; Singh, Meenakshi; Yadav, Anil K.

2017-10-01

Here, we have explored the antibacterial activity, thermal stability and theoretical study of two copolymers that contain sulfobetaine and carboetaine moiety. Copolymers were synthesized based on Schiff base chemistry with generation of zwitterionic centres by nucleophilic addition of sultone/lactone. To predict and confirm the molecular structure of zwitterionic polyelectrolyte molecule, the theoretical study of structural features and other thermodynamic characteristics of copolymer constituents was obtained by ab initio calculations. Various parameters such as geometry optimization, energy calculations, frequency calculations and intrinsic reaction coefficient (IRC) are simulated using Hartree Fock (HF) method. The geometry optimizations are analyzed at HF/3-21 G default level of theory. The vibrational frequency is calculated via density functional theory (DFT)/B3LYP 6-31G*(d) level whose values are in accord with the experimental observed frequency. Both copolymers have been successfully assessed for antibacterial activity against Staphylococcus aureus and Pseudomonas aeuroginosa bacterial strains by disc diffusion method. The antibacterial study helped in evaluating zone of inhibition, minimum inhibitory concentration and minimum bactericidal concentration. Sulfobetaine copolymer is found to be more effective in curtailing the infection caused by bacteria as compared to carbobetaine.

Stereotypes possess heterogeneous directionality: a theoretical and empirical exploration of stereotype structure and content.

PubMed

Cox, William T L; Devine, Patricia G

2015-01-01

We advance a theory-driven approach to stereotype structure, informed by connectionist theories of cognition. Whereas traditional models define or tacitly assume that stereotypes possess inherently Group → Attribute activation directionality (e.g., Black activates criminal), our model predicts heterogeneous stereotype directionality. Alongside the classically studied Group → Attribute stereotypes, some stereotypes should be bidirectional (i.e., Group ⇄ Attribute) and others should have Attribute → Group unidirectionality (e.g., fashionable activates gay). We tested this prediction in several large-scale studies with human participants (NCombined = 4,817), assessing stereotypic inferences among various groups and attributes. Supporting predictions, we found heterogeneous directionality both among the stereotype links related to a given social group and also between the links of different social groups. These efforts yield rich datasets that map the networks of stereotype links related to several social groups. We make these datasets publicly available, enabling other researchers to explore a number of questions related to stereotypes and stereotyping. Stereotype directionality is an understudied feature of stereotypes and stereotyping with widespread implications for the development, measurement, maintenance, expression, and change of stereotypes, stereotyping, prejudice, and discrimination.

Prospects of a mathematical theory of human behavior in complex man-machine systems tasks. [time sharing computer analogy of automobile driving

NASA Technical Reports Server (NTRS)

Johannsen, G.; Rouse, W. B.

1978-01-01

A hierarchy of human activities is derived by analyzing automobile driving in general terms. A structural description leads to a block diagram and a time-sharing computer analogy. The range of applicability of existing mathematical models is considered with respect to the hierarchy of human activities in actual complex tasks. Other mathematical tools so far not often applied to man machine systems are also discussed. The mathematical descriptions at least briefly considered here include utility, estimation, control, queueing, and fuzzy set theory as well as artificial intelligence techniques. Some thoughts are given as to how these methods might be integrated and how further work might be pursued.

“I Am Very, Very Proud of Myself”: Improving Youth Activity Levels Using Self-Determination Theory in Program Development

PubMed Central

Springer, Judy B.

2013-01-01

Many adolescents are not meeting recommended levels for physical activity. Increasing physical activity among urban African American youth is both a challenge and a public health priority. Most research in community-based interventions has taken a didactic approach, focusing on skill and knowledge development alone, with inconclusive results. This 10-week progressive activity intervention with adolescents in an urban faith community introduced a self-determination theory (SDT) approach with the aim of promoting the adoption of self-management skills necessary for sustaining activity. Components of SDT included relatedness, competence, and autonomy. Together with didactics, aligning activities with participant interests, and using existing social structures for health message delivery, the approach led to high satisfaction ratings for the three components of SDT along with improved skills, knowledge, and outcomes in cardiovascular fitness. Understanding and utilizing approaches that enhance enjoyment, personal choice, confidence, and social affiliation may lead to more lasting healthy activity behaviors and attitudes than didactic approaches alone in this and other adolescent populations. The SDT is reviewed in the context of this youth intervention. PMID:24350215

Janus Monolayer Transition-Metal Dichalcogenides.

PubMed

Zhang, Jing; Jia, Shuai; Kholmanov, Iskandar; Dong, Liang; Er, Dequan; Chen, Weibing; Guo, Hua; Jin, Zehua; Shenoy, Vivek B; Shi, Li; Lou, Jun

2017-08-22

The crystal configuration of sandwiched S-Mo-Se structure (Janus SMoSe) at the monolayer limit has been synthesized and carefully characterized in this work. By controlled sulfurization of monolayer MoSe 2 , the top layer of selenium atoms is substituted by sulfur atoms, while the bottom selenium layer remains intact. The structure of this material is systematically investigated by Raman, photoluminescence, transmission electron microscopy, and X-ray photoelectron spectroscopy and confirmed by time-of-flight secondary ion mass spectrometry. Density functional theory (DFT) calculations are performed to better understand the Raman vibration modes and electronic structures of the Janus SMoSe monolayer, which are found to correlate well with corresponding experimental results. Finally, high basal plane hydrogen evolution reaction activity is discovered for the Janus monolayer, and DFT calculation implies that the activity originates from the synergistic effect of the intrinsic defects and structural strain inherent in the Janus structure.

Janus Monolayer Transition-Metal Dichalcogenides

DOE PAGES

Zhang, Jing; Jia, Shuai; Kholmanov, Iskandar; ...

2017-08-03

In this work, the crystal configuration of sandwiched S–Mo–Se structure (Janus SMoSe) at the monolayer limit has been synthesized and carefully characterized. By controlled sulfurization of monolayer MoSe 2, the top layer of selenium atoms is substituted by sulfur atoms, while the bottom selenium layer remains intact. Furthermore, the structure of this material is systematically investigated by Raman, photoluminescence, transmission electron microscopy, and X-ray photoelectron spectroscopy and confirmed by time-of-flight secondary ion mass spectrometry. Density functional theory (DFT) calculations are performed to better understand the Raman vibration modes and electronic structures of the Janus SMoSe monolayer, which are found tomore » correlate well with corresponding experimental results. Finally, high basal plane hydrogen evolution reaction activity is discovered for the Janus monolayer, and DFT calculation implies that the activity originates from the synergistic effect of the intrinsic defects and structural strain inherent in the Janus structure.« less

Need Support, Need Satisfaction, Intrinsic Motivation, and Physical Activity Participation among Middle School Students

ERIC Educational Resources Information Center

Zhang, Tao; Solmon, Melinda A.; Kosma, Maria; Carson, Russell L.; Gu, Xiangli

2011-01-01

Using self-determination theory as a framework, the purpose of this study was to test a structural model of hypothesized relationships among perceived need support from physical education teachers (autonomy support, competence support, and relatedness support), psychological need satisfaction (autonomy, competence, and relatedness), intrinsic…

Conflict Adaptation Depends on Task Structure

ERIC Educational Resources Information Center

Akcay, Caglar; Hazeltine, Eliot

2008-01-01

The dependence of the Simon effect on the correspondence of the previous trial can be explained by the conflict-monitoring theory, which holds that a control system adjusts automatic activation from irrelevant stimulus information (conflict adaptation) on the basis of the congruency of the previous trial. The authors report on 4 experiments…

Didactic Restrictions on the Teacher's Practice: The Case of Limits of Functions in Spanish High Schools

ERIC Educational Resources Information Center

Barbe, Joaquim; Bosch, Marianna; Espinoza, Lorena; Gascon, Josep

2005-01-01

The Anthropological Theory of Didactics describes mathematical activity in terms of "mathematical organisations" or "praxeologies" and considers the teacher as the "director of the didactic process" the students carry out, a process that is structured along six dimensions or "didactic moments." This paper…

Structured Exchanges and Childhood Learning: Hyperaggressive Children. Program Activity 12.

ERIC Educational Resources Information Center

Hamblin, Robert L.; Buckholdt, David

Recognizing that punishment for aggression often is noneffective or inadvertently reinforces the aggressive act, the authors discuss an alternative approach and provide an explanation of the exchange theory of aggression. Three classroom experiments, operated with children chosen as the most severe behavior problems in a local school system, are…

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…

Evolution of structure and reactivity in a series of iconic carbenes.

PubMed

Zhang, Min; Moss, Robert A; Thompson, Jack; Krogh-Jespersen, Karsten

2012-01-20

We present experimental activation parameters for the reactions of six carbenes (CCl(2), CClF, CF(2), ClCOMe, FCOMe, and (MeO)(2)C) with six alkenes (tetramethylethylene, cyclohexene, 1-hexene, methyl acrylate, acrylonitrile, and α-chloroacrylonitrile). Activation energies range from -1 kcal/mol for the addition of CCl(2) to tetramethylethylene to 11 kcal/mol for the addition of FCOMe to acrylonitrile. A generally satisfactory analysis of major trends in the evolution of carbenic structure and reactivity is afforded by qualitative applications of frontier molecular orbital theory, although the observed entropies of activation appear to fall in a counterintuitive pattern. An analysis of computed cyclopropanation transition state parameters reveals significant nucleophilic selectivity of (MeO)(2)C toward α-chloroacrylonitrile.

First principles investigation of heterogeneous catalysis on metal oxide surfaces

NASA Astrophysics Data System (ADS)

Ghoussoub, Mireille

Metal oxides possess unique electronic and structural properties that render them highly favourable for applications in heterogeneous catalysis. In this study, computational atomistic modelling based on Density Functional Theory was used to investigate the reduction of carbon dioxide over hydroxylated indium oxide nanoparticles, as well at the activation of methane over oxygen-covered bimetallic surfaces. The first study employed metadynamics-biased ab initio molecular dynamics to obtain the free energy surface of the various reaction steps at finite temperature. In the second study, the nudged elastic band method was used to probe the C-H activation mechanisms for different surface configurations. In both cases, activation energies, reaction energies, transition state structures, and charge analysis results are used to explain the underlying mechanistic pathways.

The Structure and Dynamics of the Solar Corona and Inner Heliosphere

NASA Technical Reports Server (NTRS)

Mikic, Zoran; Grebowsky, J. (Technical Monitor)

2001-01-01

This report covers technical progress during the third quarter of the second year of NASA Sun-Earth Connections Theory Program (SECTP) contract 'The Structure and Dynamics of the Solar Corona and Inner Heliosphere,' NAS5-99188, between NASA and Science Applications International Corporation, and covers the period February 16, 2001 to May 15, 2001. Under this contract SAIC and the University of California, Irvine (UCI) have conducted research into theoretical modeling of active regions, the solar corona, and the inner heliosphere, using the MHD model.In this report we summarize the accomplishments made by our group during the first seven quarters of our Sun-Earth Connection Theory Program contract. The descriptions are intended to illustrate our principal results. A full account can be found in the referenced publications.

Classical nucleation theory in the phase-field crystal model

NASA Astrophysics Data System (ADS)

Jreidini, Paul; Kocher, Gabriel; Provatas, Nikolas

2018-04-01

A full understanding of polycrystalline materials requires studying the process of nucleation, a thermally activated phase transition that typically occurs at atomistic scales. The numerical modeling of this process is problematic for traditional numerical techniques: commonly used phase-field methods' resolution does not extend to the atomic scales at which nucleation takes places, while atomistic methods such as molecular dynamics are incapable of scaling to the mesoscale regime where late-stage growth and structure formation takes place following earlier nucleation. Consequently, it is of interest to examine nucleation in the more recently proposed phase-field crystal (PFC) model, which attempts to bridge the atomic and mesoscale regimes in microstructure simulations. In this work, we numerically calculate homogeneous liquid-to-solid nucleation rates and incubation times in the simplest version of the PFC model, for various parameter choices. We show that the model naturally exhibits qualitative agreement with the predictions of classical nucleation theory (CNT) despite a lack of some explicit atomistic features presumed in CNT. We also examine the early appearance of lattice structure in nucleating grains, finding disagreement with some basic assumptions of CNT. We then argue that a quantitatively correct nucleation theory for the PFC model would require extending CNT to a multivariable theory.

Classical nucleation theory in the phase-field crystal model.

PubMed

Jreidini, Paul; Kocher, Gabriel; Provatas, Nikolas

2018-04-01

A full understanding of polycrystalline materials requires studying the process of nucleation, a thermally activated phase transition that typically occurs at atomistic scales. The numerical modeling of this process is problematic for traditional numerical techniques: commonly used phase-field methods' resolution does not extend to the atomic scales at which nucleation takes places, while atomistic methods such as molecular dynamics are incapable of scaling to the mesoscale regime where late-stage growth and structure formation takes place following earlier nucleation. Consequently, it is of interest to examine nucleation in the more recently proposed phase-field crystal (PFC) model, which attempts to bridge the atomic and mesoscale regimes in microstructure simulations. In this work, we numerically calculate homogeneous liquid-to-solid nucleation rates and incubation times in the simplest version of the PFC model, for various parameter choices. We show that the model naturally exhibits qualitative agreement with the predictions of classical nucleation theory (CNT) despite a lack of some explicit atomistic features presumed in CNT. We also examine the early appearance of lattice structure in nucleating grains, finding disagreement with some basic assumptions of CNT. We then argue that a quantitatively correct nucleation theory for the PFC model would require extending CNT to a multivariable theory.

Short- and long-term theory-based predictors of physical activity in women who participated in a weight-management program.

PubMed

Wasserkampf, A; Silva, M N; Santos, I C; Carraça, E V; Meis, J J M; Kremers, S P J; Teixeira, P J

2014-12-01

This study analyzed psychosocial predictors of the Theory of Planned Behavior (TPB) and Self-Determination Theory (SDT) and evaluated their associations with short- and long-term moderate plus vigorous physical activity (MVPA) and lifestyle physical activity (PA) outcomes in women who underwent a weight-management program. 221 participants (age 37.6 ± 7.02 years) completed a 12-month SDT-based lifestyle intervention and were followed-up for 24 months. Multiple linear regression analyses tested associations between psychosocial variables and self-reported short- and long-term PA outcomes. Regression analyses showed that control constructs of both theories were significant determinants of short- and long-term MVPA, whereas affective and self-determination variables were strong predictors of short- and long-term lifestyle PA. Regarding short-term prediction models, TPB constructs were stronger in predicting MVPA, whereas SDT was more effective in predicting lifestyle PA. For long-term models, both forms of PA were better predicted by SDT in comparison to TPB. These results highlight the importance of comparing health behavior theories to identify the mechanisms involved in the behavior change process. Control and competence constructs are crucial during early adoption of structured PA behaviors, whereas affective and intrinsic sources of motivation are more involved in incidental types of PA, particularly in relation to behavioral maintenance. © The Author 2014. Published by Oxford University Press. All rights reserved. For permissions, please email: journals.permissions@oup.com.

Design of catalysts by different substituent groups to the ;cut g-C3N4; single layer

NASA Astrophysics Data System (ADS)

Xu, Weiwei; Tang, Chao; Chen, Chongyang; Li, Youyong; Xu, Lai

2017-09-01

Graphitic carbon nitride has been wildly studied as a kind of promising photocatalysts for hydrogen evolution. However, it has a low intrinsic activity. Herein, we designed new periodic structures "cut g-C3N4", and adding the new substituent groups. We employed density functional theory to calculate the charge distribution and catalytic properties of hydrogen evolution on the structures. We got a theoretical view that introducing conjugate substituents can enhance the catalytic performance for hydrogen evolution. Furthermore, it provided a theoretical guidance for the reasonable design of two dimensional non-metallic photocatalysts, with lower activation barrier of the catalytic reaction.

Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO 2(111)

DOE PAGES

Wang, Tongyu; Reuter, Karsten

2015-11-24

We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO 2. We compare the detailed insight into elementary processes, steady-state surface coverages, and catalytic activity to equivalent published simulation data for the frequently studied RuO 2(110) facet. Qualitative differences are identified in virtually every aspect ranging from binding energetics over lateral interactions to the interplay of elementary processes at the different active sites. Nevertheless, particularly at technologically relevant elevated temperatures, near-ambient pressures and near-stoichiometric feeds both facets exhibit almost identical catalytic activity. As a result, these findings challenge the traditional definitionmore » of structure sensitivity based on macroscopically observable turnover frequencies and prompt scrutiny of the applicability of structure sensitivity classifications developed for metals to oxide catalysis.« less

Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO{sub 2}(111)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Tongyu; Reuter, Karsten, E-mail: karsten.reuter@ch.tum.de; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory and Stanford University, 443 Via Ortega, Stanford, California 94035-4300

2015-11-28

We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO{sub 2}. We compare the detailed insight into elementary processes, steady-state surface coverages, and catalytic activity to equivalent published simulation data for the frequently studied RuO{sub 2}(110) facet. Qualitative differences are identified in virtually every aspect ranging from binding energetics over lateral interactions to the interplay of elementary processes at the different active sites. Nevertheless, particularly at technologically relevant elevated temperatures, near-ambient pressures and near-stoichiometric feeds both facets exhibit almost identical catalytic activity. These findings challenge the traditional definition of structure sensitivitymore » based on macroscopically observable turnover frequencies and prompt scrutiny of the applicability of structure sensitivity classifications developed for metals to oxide catalysis.« less

A High-Authority/Low-Authority Control Strategy for Coupled Aircraft-Style Bays

NASA Technical Reports Server (NTRS)

Schiller, N. H.; Fuller, C. R.; Cabell, R. H.

2006-01-01

This paper presents a numerical investigation of an active structural acoustic control strategy for coupled aircraft-style bays. While structural coupling can destabilize or limit the performance of some model-based decentralized control systems, fullycoupled centralized control strategies are impractical for typical aircraft containing several hundred bays. An alternative is to use classical rate feedback with matched, collocated transducer pairs to achieve active damping. Unfortunately, due to the conservative nature of this strategy, stability is guaranteed at the expense of achievable noise reduction. Therefore, this paper describes the development of a combined control strategy using robust active damping in addition to a high-authority controller based on linear quadratic Gaussian (LQG) theory. The combined control system is evaluated on a tensioned, two-bay model using piezoceramic actuators and ideal point velocity sensors. Transducer placement on the two-bay structure is discussed, and the advantages of a combined control strategy are presented.

Self-consistent linear response for the spin-orbit interaction related properties

NASA Astrophysics Data System (ADS)

Solovyev, I. V.

2014-07-01

In many cases, the relativistic spin-orbit (SO) interaction can be regarded as a small perturbation to the electronic structure of solids and treated using regular perturbation theory. The major obstacle on this route comes from the fact that the SO interaction can also polarize the electron system and produce some additional contributions to the perturbation theory expansion, which arise from the electron-electron interactions in the same order of the SO coupling. In electronic structure calculations, it may even lead to the necessity of abandoning the perturbation theory and returning to the original self-consistent solution of Kohn-Sham-like equations with the effective potential v̂, incorporating simultaneously the effects of the electron-electron interactions and the SO coupling, even though the latter is small. In this work, we present the theory of self-consistent linear response (SCLR), which allows us to get rid of numerical self-consistency and formulate the last step fully analytically in the first order of the SO coupling. This strategy is applied to the unrestricted Hartree-Fock solution of an effective Hubbard-type model, derived from the first-principles electronic structure calculations in the basis of Wannier functions for the magnetically active states. We show that by using v̂, obtained in SCLR, one can successfully reproduce results of ordinary self-consistent calculations for the orbital magnetization and other properties, which emerge in the first order of the SO coupling. Particularly, SCLR appears to be an extremely useful approach for calculations of antisymmetric Dzyaloshinskii-Moriya (DM) interactions based on the magnetic force theorem, where only by using the total perturbation one can make a reliable estimate for the DM parameters. Furthermore, due to the powerful 2n+1 theorem, the SCLR theory allows us to obtain the total energy change up to the third order of the SO coupling, which can be used in calculations of magnetic anisotropy of compounds with low crystal symmetry. The fruitfulness of this approach for the analysis of complex magnetic structures is illustrated in a number of examples, including the quantitative description of the spin canting in YTiO3 and LaMnO3, formation of the spin-spiral order in BiFeO3, and the magnetic inversion symmetry breaking in BiMnO3, which gives rise to both ferroelectric activity and DM interactions, responsible for the ferromagnetism. In all these cases, the use of SCLR tremendously reduces the computational efforts related to the search for noncollinear magnetic structures in the ground state.

Priming patient safety: A middle-range theory of safety goal priming via safety culture communication.

PubMed

Groves, Patricia S; Bunch, Jacinda L

2018-05-18

The aim of this paper is discussion of a new middle-range theory of patient safety goal priming via safety culture communication. Bedside nurses are key to safe care, but there is little theory about how organizations can influence nursing behavior through safety culture to improve patient safety outcomes. We theorize patient safety goal priming via safety culture communication may support organizations in this endeavor. According to this theory, hospital safety culture communication activates a previously held patient safety goal and increases the perceived value of actions nurses can take to achieve that goal. Nurses subsequently prioritize and are motivated to perform tasks and risk assessment related to achieving patient safety. These efforts continue until nurses mitigate or ameliorate identified risks and hazards during the patient care encounter. Critically, this process requires nurses to have a previously held safety goal associated with a repertoire of appropriate actions. This theory suggests undergraduate educators should foster an outcomes focus emphasizing the connections between nursing interventions and safety outcomes, hospitals should strategically structure patient safety primes into communicative activities, and organizations should support professional development including new skills and the latest evidence supporting nursing practice for patient safety. © 2018 John Wiley & Sons Ltd.

Exercise contagion in a global social network.

PubMed

Aral, Sinan; Nicolaides, Christos

2017-04-18

We leveraged exogenous variation in weather patterns across geographies to identify social contagion in exercise behaviours across a global social network. We estimated these contagion effects by combining daily global weather data, which creates exogenous variation in running among friends, with data on the network ties and daily exercise patterns of ∼1.1M individuals who ran over 350M km in a global social network over 5 years. Here we show that exercise is socially contagious and that its contagiousness varies with the relative activity of and gender relationships between friends. Less active runners influence more active runners, but not the reverse. Both men and women influence men, while only women influence other women. While the Embeddedness and Structural Diversity theories of social contagion explain the influence effects we observe, the Complex Contagion theory does not. These results suggest interventions that account for social contagion will spread behaviour change more effectively.

Experimental and density functional theory studies on benzalkonium ibuprofenate, a double active pharmaceutical ingredient.

PubMed

Safna Hussan, K P; Thayyil, M Shahin; Rajan, Vijisha K; Muraleedharan, K

2018-02-01

Molecular aspects of a double active pharmaceutical ingredient in ionic liquid form, benzalkonium ibuprofenate (BaIb), were studied using density functional theory (DFT/B3LYP/6-31+G (d, p)). A detailed discussion on optimized geometry, energy, heat and the enthalpy of BaIb was carried out. The computed vibrational results agree well with the experimental results. The stability and biological activity were compared to the parent drugs on the basis of global descriptive parameters. The electrophilic and nucleophilic sites were pointed out in the MESP structures well evidently. NBO analysis was also done to predict the relative aromaticity, delocalization effects and the contribution towards stabilization energy of the title compound. The information about non-covalent, non-ionic weak interaction between the cation and anion was obtained from the list of Mulliken charges and NBO analysis. Copyright © 2017 Elsevier Ltd. All rights reserved.

Insight into the C-F bond mechanism of molecular analogs for antibacterial drug design.

PubMed

Liu, Junna; Lv, Biyu; Liu, Huaqing; Li, Xin; Yin, Weiping

2018-06-01

The activities of biological molecules usually rely on both of intra-molecular and intermolecular interactions between their function groups. These interactions include interonic attraction theory, Van der Waal's forces and the function of geometry on the individual molecules, whether they are naturally or synthetic. The purpose of this study was to evaluate the antibacterial activity of C-F bond compound using combination of experiments verification and theoretical calculation. We target on the insect natural products from the maggots of Chrysomyis megacephala Fabricius. Based on density functional theory(DFT) and B3LYP method, a theoretical study of the C-F bond on fluoride was designed to explore compounds 2 and 4 antibacterial structure-activity relationship. With the progress in DFT, first-principle calculation based on DFT has gradually become a routine method for drug design, quantum chemistry and other science fields.

Conceptual bases of Christian, faith-based substance abuse rehabilitation programs: qualitative analysis of staff interviews.

PubMed

McCoy, Lisa K; Hermos, John A; Bokhour, Barbara G; Frayne, Susan M

2004-09-01

Faith-based substance abuse rehabilitation programs provide residential treatment for many substance abusers. To determine key governing concepts of such programs, we conducted semi-structured interviews with sample of eleven clinical and administrative staff referred to us by program directors at six, Evangelical Christian, faith-based, residential rehabilitation programs representing two large, nationwide networks. Qualitative analysis using grounded theory methods examined how spirituality is incorporated into treatment and elicited key theories of addiction and recovery. Although containing comprehensive secular components, the core activities are strongly rooted in a Christian belief system that informs their understanding of addiction and recovery and drives the treatment format. These governing conceptions, that addiction stems from attempts to fill a spiritual void through substance use and recovery through salvation and a long-term relationship with God, provide an explicit, theory-driven model upon which they base their core treatment activities. Knowledge of these core concepts and practices should be helpful to clinicians in considering referrals to faith-based recovery programs.

Density functional perturbational orbital theory of spin polarization in electronic systems. II. Transition metal dimer complexes.

PubMed

Seo, Dong-Kyun

2007-11-14

We present a theoretical scheme for a semiquantitative analysis of electronic structures of magnetic transition metal dimer complexes within spin density functional theory (DFT). Based on the spin polarization perturbational orbital theory [D.-K. Seo, J. Chem. Phys. 125, 154105 (2006)], explicit spin-dependent expressions of the spin orbital energies and coefficients are derived, which allows to understand how spin orbitals form and change their energies and shapes when two magnetic sites are coupled either ferromagnetically or antiferromagnetically. Upon employment of the concept of magnetic orbitals in the active-electron approximation, a general mathematical formula is obtained for the magnetic coupling constant J from the analytical expression for the electronic energy difference between low-spin broken-symmetry and high-spin states. The origin of the potential exchange and kinetic exchange terms based on the one-electron picture is also elucidated. In addition, we provide a general account of the DFT analysis of the magnetic exchange interactions in compounds for which the active-electron approximation is not appropriate.

Generalized conformal structure, dilaton gravity and SYK

NASA Astrophysics Data System (ADS)

Taylor, Marika

2018-01-01

A theory admits generalized conformal structure if the only scale in the quantum theory is set by a dimensionful coupling. SYK is an example of a theory with generalized conformal structure and in this paper we investigate the consequences of this structure for correlation functions and for the holographic realization of SYK. The Ward identities associated with the generalized conformal structure of SYK are implemented holographically in gravity/multiple scalar theories, which always have a parent AdS3 origin. For questions involving only the graviton/running scalar sector, one can always describe the bulk running in terms of a single scalar but multiple running scalars are in general needed once one includes the bulk fields corresponding to all SYK operators. We then explore chaos in holographic theories with generalized conformal structure. The four point function explored by Maldacena, Shenker and Stanford exhibits exactly the same chaotic behaviour in any such theory as in holographic realizations of conformal theories i.e. the dimensionful coupling scale does not affect the chaotic exponential growth.

Tuning electrocatalytic activity of Pt monolayer shell by bimetallic Ir-M (M=Fe, Co, Ni or Cu) cores for the oxygen reduction reaction

DOE PAGES

Kuttiyiel, Kurian A.; Choi, YongMan; Sasaki, Kotaro; ...

2016-05-18

Here, platinum monolayer electrocatalyst are known to exhibit excellent oxygen reduction reaction (ORR) activity depending on the type of substrate used. Here we demonstrate a relationship between the ORR electrocatalytic activity and the surface electronic structure of Pt monolayer shell induced by various IrM bimetallic cores (M=Fe, Co, Ni or Cu). The relationship is rationalized by comparing density functional theory calculations and experimental results. For an efficient Pt monolayer electrocatalyst, the core should induce sufficient contraction to the Pt shell leading to a downshift of the d-band center with respect to the Fermi level. Depending on the structure of themore » IrM, relative to that of pure Ir, this interaction not only alters the electronic and geometric structure but also induces segregation effects. Combined these effects significantly enhance the ORR activities of the Pt monolayer shell on bimetallic Ir cores electrocatalysts.« less

F + H/sub 2/ potential energy surface: the ecstasy and the agony

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schaefer, H.F. III

1985-12-05

This account surveys 14 years of more or less continuing theoretical research on the FH/sub 2/ potential energy hypersurface. Early encouragement concerning the ability of theory to reliably characterize the entrance barrier for F + H/sub 2/ ..-->.. FH + H has more recently been sobered by the realization that very high levels of theory are required for this task. The importance of zero-point vibrational corrections and tunneling corrections in reliable predictions of the same activation energy is discussed. In contrast, the barrier height of H + FH ..-->.. HF + H three-center exchange stands as a prominent early successmore » of ab initio molecular electronic structure theory. 90 references, 4 figures, 6 tables.« less

Representational geometry: integrating cognition, computation, and the brain

PubMed Central

Kriegeskorte, Nikolaus; Kievit, Rogier A.

2013-01-01

The cognitive concept of representation plays a key role in theories of brain information processing. However, linking neuronal activity to representational content and cognitive theory remains challenging. Recent studies have characterized the representational geometry of neural population codes by means of representational distance matrices, enabling researchers to compare representations across stages of processing and to test cognitive and computational theories. Representational geometry provides a useful intermediate level of description, capturing both the information represented in a neuronal population code and the format in which it is represented. We review recent insights gained with this approach in perception, memory, cognition, and action. Analyses of representational geometry can compare representations between models and the brain, and promise to explain brain computation as transformation of representational similarity structure. PMID:23876494

The effect of the neural activity on topological properties of growing neural networks.

PubMed

Gafarov, F M; Gafarova, V R

2016-09-01

The connectivity structure in cortical networks defines how information is transmitted and processed, and it is a source of the complex spatiotemporal patterns of network's development, and the process of creation and deletion of connections is continuous in the whole life of the organism. In this paper, we study how neural activity influences the growth process in neural networks. By using a two-dimensional activity-dependent growth model we demonstrated the neural network growth process from disconnected neurons to fully connected networks. For making quantitative investigation of the network's activity influence on its topological properties we compared it with the random growth network not depending on network's activity. By using the random graphs theory methods for the analysis of the network's connections structure it is shown that the growth in neural networks results in the formation of a well-known "small-world" network.

Structural control by the use of piezoelectric active members

NASA Technical Reports Server (NTRS)

Fanson, J. L.; Chen, J.-C.

1987-01-01

Large Space Structures (LSS) exhibit characteristics which make the LSS control problem different form other control problems. LSS will most likely exhibit low frequency, densely spaced and lightly damped modes. In theory, the number of these modes is infinite. Because these structures are flexible, Vibration Suppression (VS) is an important aspect of LSS operation. In terms of VS, the control actuators should be as low mass as possible, have infinite bandwidth, and be electrically powered. It is proposed that actuators be built into the structure as dual purpose structural elements. A piezoelectric active member is proposed for the control of LSS. Such a device would consist of a piezoelectric actuator and sensor for measuring strain, and screwjack actuator in series for use in quasi-static shape control. An experiment simulates an active member using piezoelectric ceramic thin sheet material on a thin, uniform cantilever beam. The feasibility of using the piezoelectric materials for VS on LSS was demonstrated. Positive positive feedback as a VS control strategy was implemented. Multi-mode VS was achieved with dramatic reduction in dynamic response.

Active shape control of composite blades using shape memory actuation

NASA Astrophysics Data System (ADS)

Chandra, Ramesh

2001-10-01

This paper presents active shape control of composite beams using shape memory actuation. Shape memory alloy (SMA) bender elements trained to memorize bending shape were used to induce bending and twisting deformations in composite beams. Bending-torsion coupled graphite-epoxy and kevlar-epoxy composite beams with Teflon inserts were manufactured using an autoclave-molding technique. Teflon inserts were replaced by trained SMA bender elements. Composite beams with SMA bender elements were activated by heating these using electrical resistive heating and the bending and twisting deformations of the beams were measured using a mirror and laser system. The structural response of the composite beams activated by SMA elements was predicted using the Vlasov theory, where these beams were modeled as open sections with many branches. The bending moment induced by a SMA bender element was calculated from its experimentally determined memorized shape. The bending, torsion, and bending-torsion coupling stiffness coefficients of these beams were obtained using analytical formulation of an open-section composite beam with many branches (Vlasov theory).

A theory-informed qualitative exploration of social and environmental determinants of physical activity and dietary choices in adolescents with intellectual disabilities in their final year of school.

PubMed

Stevens, Gemma; Jahoda, Andrew; Matthews, Lynsay; Hankey, Catherine; Melville, Craig; Murray, Heather; Mitchell, Fiona

2018-01-01

The prevalence of obesity is higher in those with intellectual disabilities than the general population. The aim of the study was to understand the determinants of physical activity and dietary patterns in this population during their final year of school. Qualitative data were generated from 10 interviews with adolescents with mild-moderate intellectual disabilities. Data were analysed using deductive thematic analysis, employing Self-Determination Theory as a theoretical framework. Adolescents' environment and social interactions play a pivotal role in influencing physical activity and dietary patterns. Three themes emerged from the analysis: situatedness, motivation and wider environmental influences. School structure, high self-efficacy and social connectedness facilitate increased physical activity and healthier diet in adolescents with intellectual disabilities. Home life, low self-efficacy and a lack of social connectedness can serve as a barrier to PA and a healthy diet. © 2017 John Wiley & Sons Ltd.

Unified nano-mechanics based probabilistic theory of quasibrittle and brittle structures: I. Strength, static crack growth, lifetime and scaling

NASA Astrophysics Data System (ADS)

Le, Jia-Liang; Bažant, Zdeněk P.; Bazant, Martin Z.

2011-07-01

Engineering structures must be designed for an extremely low failure probability such as 10 -6, which is beyond the means of direct verification by histogram testing. This is not a problem for brittle or ductile materials because the type of probability distribution of structural strength is fixed and known, making it possible to predict the tail probabilities from the mean and variance. It is a problem, though, for quasibrittle materials for which the type of strength distribution transitions from Gaussian to Weibullian as the structure size increases. These are heterogeneous materials with brittle constituents, characterized by material inhomogeneities that are not negligible compared to the structure size. Examples include concrete, fiber composites, coarse-grained or toughened ceramics, rocks, sea ice, rigid foams and bone, as well as many materials used in nano- and microscale devices. This study presents a unified theory of strength and lifetime for such materials, based on activation energy controlled random jumps of the nano-crack front, and on the nano-macro multiscale transition of tail probabilities. Part I of this study deals with the case of monotonic and sustained (or creep) loading, and Part II with fatigue (or cyclic) loading. On the scale of the representative volume element of material, the probability distribution of strength has a Gaussian core onto which a remote Weibull tail is grafted at failure probability of the order of 10 -3. With increasing structure size, the Weibull tail penetrates into the Gaussian core. The probability distribution of static (creep) lifetime is related to the strength distribution by the power law for the static crack growth rate, for which a physical justification is given. The present theory yields a simple relation between the exponent of this law and the Weibull moduli for strength and lifetime. The benefit is that the lifetime distribution can be predicted from short-time tests of the mean size effect on strength and tests of the power law for the crack growth rate. The theory is shown to match closely numerous test data on strength and static lifetime of ceramics and concrete, and explains why their histograms deviate systematically from the straight line in Weibull scale. Although the present unified theory is built on several previous advances, new contributions are here made to address: (i) a crack in a disordered nano-structure (such as that of hydrated Portland cement), (ii) tail probability of a fiber bundle (or parallel coupling) model with softening elements, (iii) convergence of this model to the Gaussian distribution, (iv) the stress-life curve under constant load, and (v) a detailed random walk analysis of crack front jumps in an atomic lattice. The nonlocal behavior is captured in the present theory through the finiteness of the number of links in the weakest-link model, which explains why the mean size effect coincides with that of the previously formulated nonlocal Weibull theory. Brittle structures correspond to the large-size limit of the present theory. An important practical conclusion is that the safety factors for strength and tolerable minimum lifetime for large quasibrittle structures (e.g., concrete structures and composite airframes or ship hulls, as well as various micro-devices) should be calculated as a function of structure size and geometry.

To Be or Not to Be Symmetric: That is the Question for Potentially Active Vibronic Modes

ERIC Educational Resources Information Center

Tyler, Sarah F.; Judkins, Eileen C.; Morozov, Dmitry; Borca, Carlos H.; Slipchenko, Lyudmila V.; McMillin, David R.

2017-01-01

Electronic spectra often exhibit vibronic structure when vibrational and electronic transitions occur in concert. Theory reveals (1) that orbital symmetry considerations determine specific roles played by the nuclear degrees of freedom and (2) that the vibrational excitation is often highly regiospecific, that is, attributable to an identifiable…

Rethinking Texts: Narrative and the Construction of Qualitative Research

ERIC Educational Resources Information Center

Holley, Karri A.; Colyar, Julia

2009-01-01

This article outlines how a theory of narrative can be used to deconstruct qualitative research texts. Although research texts are a distinct genre in comparison with works of fiction, the basic components of literary activity are similar. Researchers structure and emphasize data and participants in various ways to tell a logical story. Narrative…

The Dark Side of Teaching: Destructive Instructor Leadership and Its Association with Students' Affect, Behaviour, and Cognition

ERIC Educational Resources Information Center

Balwant, Paul T.

2017-01-01

Leadership theory can provide a route for investigating teaching via the concept of instructor leadership. Instructor leadership is defined as a process whereby instructors exert intentional influence over students to guide, structure and facilitate classroom activities and relationships in a class. Instructor leadership in higher education…

Negotiating Energy Dynamics through Embodied Action in a Materially Structured Environment

ERIC Educational Resources Information Center

Scherr, Rachel E.; Close, Hunter G.; Close, Eleanor W.; Flood, Virginia J.; McKagan, Sarah B.; Robertson, Amy D.; Seeley, Lane; Wittmann, Michael C.; Vokos, Stamatis

2013-01-01

We provide evidence that a learning activity called Energy Theater engages learners with key conceptual issues in the learning of energy, including disambiguating matter flow and energy flow and theorizing mechanisms for energy transformation. A participationist theory of learning, in which learning is indicated by changes in speech and behavior,…

An e-Learning System for Extracting Text Comprehension and Learning Style Characteristics

ERIC Educational Resources Information Center

Samarakou, Maria; Tsaganou, Grammatiki; Papadakis, Andreas

2018-01-01

Technology-mediated learning is very actively and widely researched, with numerous e-learning environments designed for different educational purposes developed during the past few decades. Still, their organization and texts are not structured according to any theory of educational comprehension. Modern education is even more flexible and, thus,…

Developing Controls from Within through Service Learning

ERIC Educational Resources Information Center

Schneider-Munoz, Andrew J.

2009-01-01

The developmental impact of national service is a newer intervention for youth. Policy influences the ability of the society to guide youth and structure their time with positive and productive activities. Built on the idea that helping one another can prepare and teach youth to regulate healthy emotions and behavior, the classic theories of Erik…

Health visitor views on consultation using the Solihull approach: a grounded theory study.

PubMed

Stefanopoulou, Evgenia; Coker, Sian; Greenshields, Maria; Pratt, Richard

2011-07-01

Consultation is integral to maintaining competence for health professionals and involves a collaborative relationship between specialist and primary care services. Although consultation aims to support them in their work, existing literature exploring health visitors' experiences of consultation is limited. This study explored health visitors' experiences of consultation in relation to their clinical practice, their experience of their work and its impact on the wider service. In all, 10 health visitors were interviewed using a semi-structured guide and analysis was subjected to a grounded theory framework. Participants' views were influenced by a combination of factors--consultants' training specific to their role, their communication and engagement, consultation's support of joint-working and/or transitions, and its relevance to and impact upon practice. Findings suggest that such interface activities require effective co-ordination, communication and structuring strategies, highlighting the importance of future initiatives in developing health visitors' mental health role further. Given the comparative lack of evaluation of such activities, these findings may inform policy-making and service development to ensure high quality of service delivery.

Exploring reforms while learning to teach science: Facilitating exploration of theory-practice relationships in a teacher education study group

NASA Astrophysics Data System (ADS)

Foster, Jacob G.

This dissertation inserts a new view into an old problem in teacher education. The study explores the theory-practice gap, the large distance between what preservice science teachers experience in schools, are able to enact, and are told they should hold themselves to in their practice. It does so by narrowing the focus of analysis to a secondary science study group and examining how the facilitator uses sociocultural constructivism to promote discussion. The analysis surfaces key communicative moves made by the facilitator and preservice teachers that yield fruitful discussion of theory-practice relationships. Additionally, the study's use of discourse analysis as a methodology and intertextuality as a conceptual framework opens new directions for applied sociolinguistic research and scholarship in science teacher education. Findings from the study focus on what was discussed and how explorations of theory-practice relationships were facilitated. Preservice teachers in the study group engaged in meaningful conversations about constructivist theory and its application to their students and teaching of science. They discussed many science education topics such as planning science lessons that actively engage students, assessment of content understanding, and management of content-based activities. Discussions of broader science education goals, including implementation of inquiry or development of collaborative communities, were not promoted. Examination of the facilitation illuminates a number of strategies found to be helpful in supporting these explorations. This study shows that facilitation can successfully support preservice teachers to construct understanding of social constructivist assumptions underlying the National Science Education Standards (NSES), as well as a few components of the Standards themselves. The focus on the underlying assumptions suggests that science teacher education should focus on these so that preservice teachers can build a strong foundation from which to later implement broader science education reform efforts. The study group serves as a bridging structure between university courses and classroom experiences to support preservice teacher navigation of theory-practice relationships in the context of their classroom teaching. The study group contributes to helping preservice teachers navigate the theory-practice gap by complementing other teacher education structures to achieve this long-standing goal.

Computational predictions of zinc oxide hollow structures

NASA Astrophysics Data System (ADS)

Tuoc, Vu Ngoc; Huan, Tran Doan; Thao, Nguyen Thi

2018-03-01

Nanoporous materials are emerging as potential candidates for a wide range of technological applications in environment, electronic, and optoelectronics, to name just a few. Within this active research area, experimental works are predominant while theoretical/computational prediction and study of these materials face some intrinsic challenges, one of them is how to predict porous structures. We propose a computationally and technically feasible approach for predicting zinc oxide structures with hollows at the nano scale. The designed zinc oxide hollow structures are studied with computations using the density functional tight binding and conventional density functional theory methods, revealing a variety of promising mechanical and electronic properties, which can potentially find future realistic applications.

General theory for multiple input-output perturbations in complex molecular systems. 1. Linear QSPR electronegativity models in physical, organic, and medicinal chemistry.

PubMed

González-Díaz, Humberto; Arrasate, Sonia; Gómez-SanJuan, Asier; Sotomayor, Nuria; Lete, Esther; Besada-Porto, Lina; Ruso, Juan M

2013-01-01

In general perturbation methods starts with a known exact solution of a problem and add "small" variation terms in order to approach to a solution for a related problem without known exact solution. Perturbation theory has been widely used in almost all areas of science. Bhor's quantum model, Heisenberg's matrix mechanincs, Feyman diagrams, and Poincare's chaos model or "butterfly effect" in complex systems are examples of perturbation theories. On the other hand, the study of Quantitative Structure-Property Relationships (QSPR) in molecular complex systems is an ideal area for the application of perturbation theory. There are several problems with exact experimental solutions (new chemical reactions, physicochemical properties, drug activity and distribution, metabolic networks, etc.) in public databases like CHEMBL. However, in all these cases, we have an even larger list of related problems without known solutions. We need to know the change in all these properties after a perturbation of initial boundary conditions. It means, when we test large sets of similar, but different, compounds and/or chemical reactions under the slightly different conditions (temperature, time, solvents, enzymes, assays, protein targets, tissues, partition systems, organisms, etc.). However, to the best of our knowledge, there is no QSPR general-purpose perturbation theory to solve this problem. In this work, firstly we review general aspects and applications of both perturbation theory and QSPR models. Secondly, we formulate a general-purpose perturbation theory for multiple-boundary QSPR problems. Last, we develop three new QSPR-Perturbation theory models. The first model classify correctly >100,000 pairs of intra-molecular carbolithiations with 75-95% of Accuracy (Ac), Sensitivity (Sn), and Specificity (Sp). The model predicts probabilities of variations in the yield and enantiomeric excess of reactions due to at least one perturbation in boundary conditions (solvent, temperature, temperature of addition, or time of reaction). The model also account for changes in chemical structure (connectivity structure and/or chirality paterns in substrate, product, electrophile agent, organolithium, and ligand of the asymmetric catalyst). The second model classifies more than 150,000 cases with 85-100% of Ac, Sn, and Sp. The data contains experimental shifts in up to 18 different pharmacological parameters determined in >3000 assays of ADMET (Absorption, Distribution, Metabolism, Elimination, and Toxicity) properties and/or interactions between 31723 drugs and 100 targets (metabolizing enzymes, drug transporters, or organisms). The third model classifies more than 260,000 cases of perturbations in the self-aggregation of drugs and surfactants to form micelles with Ac, Sn, and Sp of 94-95%. The model predicts changes in 8 physicochemical and/or thermodynamics output parameters (critic micelle concentration, aggregation number, degree of ionization, surface area, enthalpy, free energy, entropy, heat capacity) of self-aggregation due to perturbations. The perturbations refers to changes in initial temperature, solvent, salt, salt concentration, solvent, and/or structure of the anion or cation of more than 150 different drugs and surfactants. QSPR-Perturbation Theory models may be useful for multi-objective optimization of organic synthesis, physicochemical properties, biological activity, metabolism, and distribution profiles towards the design of new drugs, surfactants, asymmetric ligands for catalysts, and other materials.

Relaxed structure of typical nitro explosives in the excited state: Observation, implication and application

NASA Astrophysics Data System (ADS)

Chu, Genbai; Yang, Zuhua; Xi, Tao; Xin, Jianting; Zhao, Yongqiang; He, Weihua; Shui, Min; Gu, Yuqiu; Xiong, Ying; Xu, Tao

2018-04-01

Understanding the structural, geometrical, and chemical changes that occur after an electronic excitation is essential to elucidate the inherent mechanism of nitro explosives. Herein, relaxed structures of typical nitro explosives in the lowest singlet excited state are investigated using time-dependent density functional theory. During the excitation process, the nitro group is activated and relaxes via geometrical change. The five explosives RDX, HMX, CL-20, PETN, and LLM-105 exhibit similar relaxed structures, and the impact sensitivity is related to their excitation energy. High-sensitivity δ-HMX has a lower excitation energy for relaxed structure than β-HMX. This study offers novel insight into energetic materials.

A novel copper (II) complex containing a tetradentate Schiff base: Synthesis, spectroscopy, crystal structure, DFT study, biological activity and preparation of its nano-sized metal oxide

NASA Astrophysics Data System (ADS)

Tohidiyan, Zeinab; Sheikhshoaie, Iran; Khaleghi, Mouj; Mague, Joel T.

2017-04-01

A new nano-sized copper (II) complex, [Cu(L)] with a tetra dentate Schiff base ligand, 2-((E)-(2-(E-5- bromo-2-hydroxybezenylideneamino) methyl)-4-bromophenol [H2L] was prepared by the reaction between of Cu (CH3COO)2·2H2O and (H2L) ligand with the ratio of 1:1, at the present of triethylamine by sonochemical method. The structure of [Cu (L)] complex was determined by FT-IR, UV-Vis, FESEM and molar conductivity. The structure of [Cu (L)] complex was characterized by single crystal X-ray diffraction. The geometry of [Cu (L)] complex was optimized using density functional theory (DFT) method with the B3LYP/6-31(d) level of theory. The calculated bond lengths and bond angles are in good agreement with the X-ray data. This complex was used as a novel precursor for preparing of CuO nano particles by the thermal decomposition method. The antibacterial activities of [H2L] ligand, nano-sized [Cu (L)] complex and nano-sized CuO have been screened against various strains of bacteria. According to the results, nano-sized CuO can be considered as an appropriate antibiotic agent.

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.

Graph-based linear scaling electronic structure theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Niklasson, Anders M. N., E-mail: amn@lanl.gov; Negre, Christian F. A.; Cawkwell, Marc J.

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.

Combined experimental and theoretical studies on the molecular structures, spectroscopy, and inhibitor activity of 3-(2-thienyl)acrylic acid through AIM, NBO,FT-IR, FT-Raman, UV and HOMO-LUMO analyses, and molecular docking

NASA Astrophysics Data System (ADS)

Issaoui, N.; Ghalla, H.; Bardak, F.; Karabacak, M.; Aouled Dlala, N.; Flakus, H. T.; Oujia, B.

2017-02-01

In this work, the molecular structures and vibrational spectral analyses of 3-(2-Theinyl)acrylic acid (3-2TAA) monomer and dimer structures have been reported by using density functional theory calculations at B3LYP/6-311++G(d,p) level of theory. The complete assignments of the fundamental vibrational modes were obtained using potential energy distribution. Intermolecular interactions were analyzed by orbital NBO and topological AIM approaches. The electronic properties have been carried out using TD-DFT approach. Great agreements between experimental and theoretical values were achieved throughout the analysis of structural parameters and spectroscopic features. Inhibitor characteristics on human monoamine oxidase B (MAOB) enzyme of two determined stable conformers of 3-2TAA (β and γ) along with four selective inhibitors, namely safinamide, a coumarin analogue, farnesol, and phenyethylhydrazine were investigated via molecular docking. Moreover, molecular electrostatic potential (MEP) and temperature dependency of thermodynamic functions have been reported.

The current status of the simulation theory of cognition.

PubMed

Hesslow, Germund

2012-01-05

It is proposed that thinking is simulated interaction with the environment. Three assumptions underlie this 'simulation' theory of cognitive function. Firstly, behaviour can be simulated in the sense that we can activate motor structures, as during a normal overt action, but suppress its execution. Secondly, perception can be simulated by internal activation of sensory cortex in a way that resembles its normal activation during perception of external stimuli. The third assumption ('anticipation') is that both overt and simulated actions can elicit perceptual simulation of their most probable consequences. A large body of evidence, mainly from neuroimaging studies, that supports these assumptions, is reviewed briefly. The theory is ontologically parsimonious and does not rely on standard cognitivist constructs such as internal models or representations. It is argued that the simulation approach can explain the relations between motor, sensory and cognitive functions and the appearance of an inner world. It also unifies and explains important features of a wide variety of cognitive phenomena such as memory and cognitive maps. Novel findings from recent developments in memory research on the similarity of imaging and memory and on the role of both prefrontal cortex and sensory cortex in declarative memory and working memory are predicted by the theory and provide striking support for it. This article is part of a Special Issue entitled "The Cognitive Neuroscience". Copyright © 2011 Elsevier B.V. All rights reserved.

Psychoses and creativity: is the missing link a biological mechanism related to phospholipids turnover?

PubMed Central

Folley, Bradley S.; Doop, Mikisha L.; Park, Sohee

2009-01-01

Recent evidence suggests that genetic and biochemical factors associated with psychoses may also provide an increased propensity to think creatively. The evolutionary theories linking brain growth and diet to the appearance of creative endeavors have been made recently, but they lack a direct link to research on the biological correlates of divergent and creative thought. Expanding upon Horrobin’s theory that changes in brain size and in neural microconnectivity came about as a result of changes in dietary fat and phospholipid incorporation of highly unsaturated fatty acids, we propose a theory relating phospholipase A2 (PLA2) activity to the neuromodulatory effects of the noradrenergic system. This theory offers probable links between attention, divergent thinking, and arousal through a mechanism that emphasizes optimal individual functioning of the PLA2 and NE systems as they interact with structural and biochemical states of the brain. We hope that this theory will stimulate new research in the neural basis of creativity and its connection to psychoses. PMID:14623501

Relative roles of general and complementation language in theory-of-mind development: evidence from Cantonese and English.

PubMed

Cheung, Him; Hsuan-Chih, Chen; Creed, Nikki; Ng, Lisa; Ping Wang, Sui; Mo, Lei

2004-01-01

Complex complements are clausal objects containing tensed verbs (e.g., that she cried) or infinitives (e.g., to cry), following main verbs of communication or mental activities (e.g., say, want). This research examined whether English- and Cantonese-speaking 4-year-olds' complement understanding uniquely predicts their representation of other minds (i.e., theory of mind). Results showed that neither meaning of main verbs (communication vs. desire) nor complement structure (tensed vs. infinitival) affected the correlation between complement understanding and theory of mind. More important, the correlation became insignificant after controlling for general language comprehension. These findings led to the conclusion that the syntax of complement per se does not contribute uniquely to theory-of-mind development; general language comprehension is a more important factor to consider. Copyright 2004 Society for Research in Child Development, Inc.

From particle systems to learning processes. Comment on "Collective learning modeling based on the kinetic theory of active particles" by Diletta Burini, Silvana De Lillo, and Livio Gibelli

NASA Astrophysics Data System (ADS)

Lachowicz, Mirosław

2016-03-01

The very stimulating paper [6] discusses an approach to perception and learning in a large population of living agents. The approach is based on a generalization of kinetic theory methods in which the interactions between agents are described in terms of game theory. Such an approach was already discussed in Ref. [2-4] (see also references therein) in various contexts. The processes of perception and learning are based on the interactions between agents and therefore the general kinetic theory is a suitable tool for modeling them. However the main question that rises is how the perception and learning processes may be treated in the mathematical modeling. How may we precisely deliver suitable mathematical structures that are able to capture various aspects of perception and learning?

Universal interaction-driven gap in metallic carbon nanotubes

NASA Astrophysics Data System (ADS)

Senger, Mitchell J.; McCulley, Daniel R.; Lotfizadeh, Neda; Deshpande, Vikram V.; Minot, Ethan D.

2018-02-01

Suspended metallic carbon nanotubes (m-CNTs) exhibit a remarkably large transport gap that can exceed 100 meV. Both experiment and theory suggest that strong electron-electron interactions play a crucial role in generating this electronic structure. To further understand this strongly interacting system, we have performed electronic measurements of suspended m-CNTs with known diameter and chiral angle. Spectrally resolved photocurrent microscopy was used to determine m-CNT structure. The room-temperature electrical characteristics of 18 individually contacted m-CNTs were compared to their respective diameter and chiral angle. At the charge neutrality point, we observe a peak in m-CNT resistance that scales exponentially with inverse diameter. Using a thermally activated transport model, we estimate that the transport gap is (450 meV nm)/D , where D is CNT diameter. We find no correlation between the gap and the CNT chiral angle. Our results add important constraints to theories attempting to describe the electronic structure of m-CNTs.

Vision restoration after brain and retina damage: the "residual vision activation theory".

PubMed

Sabel, Bernhard A; Henrich-Noack, Petra; Fedorov, Anton; Gall, Carolin

2011-01-01

Vision loss after retinal or cerebral visual injury (CVI) was long considered to be irreversible. However, there is considerable potential for vision restoration and recovery even in adulthood. Here, we propose the "residual vision activation theory" of how visual functions can be reactivated and restored. CVI is usually not complete, but some structures are typically spared by the damage. They include (i) areas of partial damage at the visual field border, (ii) "islands" of surviving tissue inside the blind field, (iii) extrastriate pathways unaffected by the damage, and (iv) downstream, higher-level neuronal networks. However, residual structures have a triple handicap to be fully functional: (i) fewer neurons, (ii) lack of sufficient attentional resources because of the dominant intact hemisphere caused by excitation/inhibition dysbalance, and (iii) disturbance in their temporal processing. Because of this resulting activation loss, residual structures are unable to contribute much to everyday vision, and their "non-use" further impairs synaptic strength. However, residual structures can be reactivated by engaging them in repetitive stimulation by different means: (i) visual experience, (ii) visual training, or (iii) noninvasive electrical brain current stimulation. These methods lead to strengthening of synaptic transmission and synchronization of partially damaged structures (within-systems plasticity) and downstream neuronal networks (network plasticity). Just as in normal perceptual learning, synaptic plasticity can improve vision and lead to vision restoration. This can be induced at any time after the lesion, at all ages and in all types of visual field impairments after retinal or brain damage (stroke, neurotrauma, glaucoma, amblyopia, age-related macular degeneration). If and to what extent vision restoration can be achieved is a function of the amount of residual tissue and its activation state. However, sustained improvements require repetitive stimulation which, depending on the method, may take days (noninvasive brain stimulation) or months (behavioral training). By becoming again engaged in everyday vision, (re)activation of areas of residual vision outlasts the stimulation period, thus contributing to lasting vision restoration and improvements in quality of life. Copyright © 2011 Elsevier B.V. All rights reserved.

Actively Controlled Structures Theory. Volume 1. Theory of Design Methods

DTIC Science & Technology

1979-11-01

the effects of control and observacion spillover can be treated as stochastic disturbances instead of being ignored as usual. Furthermore, the...accordingly given by k = lA .. + 6.7021/-X.. for A.. <^ 0. Note first that as IX-J increases from zero to infinity, k decreases from infinity to k...BFiC1l TK + Q + PCJFJNF^J - 0 YES (solve for K) (c)pL{A-BF1Ci] T + lA -BFiCi]L + Xo 1 -1 T T T -1 „F, - - N XB KLCnC.LC.1] 1 p ill

The Exploration of Hot Nuclear Matter

NASA Astrophysics Data System (ADS)

Jacak, Barbara V.; Müller, Berndt

2012-07-01

When nuclear matter is heated beyond 2 trillion degrees, it becomes a strongly coupled plasma of quarks and gluons. Experiments using highly energetic collisions between heavy nuclei have revealed that this new state of matter is a nearly ideal, highly opaque liquid. A description based on string theory and black holes in five dimensions has made the quark-gluon plasma an archetypical strongly coupled quantum system. Open questions about the structure and theory of the quark-gluon plasma are under active investigation. Many of the insights are also relevant to ultracold fermionic atoms and strongly correlated condensed matter.

The Influence of Solvent on the Structural Properties of trans-(NHC)PtI2Py Complex: A Platinum-Based Anticancer Drug

NASA Astrophysics Data System (ADS)

Sadigh Vishkaee, Teherh; Fazaeli, Reza

2018-06-01

Quantum chemical calculations using MPW1PW91 method were applied to analyze the solvent effect on the structural, spectral, and thermochemical parameters for a platinum-based anticancer drug trans-(NHC)PtI2Py complex. The solvent effects were examined by the self-consistent reaction field theory (SCRF) based on Polarizable Continuum Model (PCM). The linear correlations between the solvation energies, HOMO-LUMO gaps, IR-active stretching vibration of Pt-N bonds and N-H of NHC ligand with dielectric constants of solvents were studied. The wave numbers of these IR-active stretching vibrations in different solvents were correlated with the Kirkwood-Bauer-Magat equation (KBM). The thermodynamic activation parameter such free energy of solvation, enthalpy of solvation were also calculated.

Modeling Current-Voltage Charateristics of Proteorhodopsin and Bacteriorhodopsin: Towards an Optoelectronics Based on Proteins.

PubMed

Alfinito, Eleonora; Reggiani, Lino

2016-10-01

Current-voltage characteristics of metal-protein-metal structures made of proteorhodopsin and bacteriorhodopsin are modeled by using a percolation-like approach. Starting from the tertiary structure pertaining to the single protein, an analogous resistance network is created. Charge transfer inside the network is described as a sequential tunneling mechanism and the current is calculated for each value of the given voltage. The theory is validated with available experiments, in dark and light. The role of the tertiary structure of the single protein and of the mechanisms responsible for the photo-activity is discussed.

Comparison of Attachment theory and Cognitive-Motivational Structure theory.

PubMed

Malerstein, A J

2005-01-01

Attachment theory and Cognitive-Motivational Structure (CMS) are similar in most respects. They differ primarily in their proposal of when, during development, one's sense of the self and of the outside world are formed. I propose that the theories supplement each other after about age seven years--when Attachment theory's predictions of social function become unreliable, CMS theory comes into play.

Jamaican family structure: the paradox of normalcy.

PubMed

Dechesnay, M

1986-06-01

The relationship between basic research, theory, and clinical work with families is conceptualized during a discussion of Jamaican family structure and the application of change theory to a clinical case of depression in a Jamaican woman. It was found that three types of family structure are prevalent in Jamaica. The European ideal of a patriarchal-patrifocal structure creates problems for working-class Jamaicans. General system theory provides support for a different model. Change theory is applied to resolve the paradox created by the European model.

On the role of general system theory for functional neuroimaging.

PubMed

Stephan, Klaas Enno

2004-12-01

One of the most important goals of neuroscience is to establish precise structure-function relationships in the brain. Since the 19th century, a major scientific endeavour has been to associate structurally distinct cortical regions with specific cognitive functions. This was traditionally accomplished by correlating microstructurally defined areas with lesion sites found in patients with specific neuropsychological symptoms. Modern neuroimaging techniques with high spatial resolution have promised an alternative approach, enabling non-invasive measurements of regionally specific changes of brain activity that are correlated with certain components of a cognitive process. Reviewing classic approaches towards brain structure-function relationships that are based on correlational approaches, this article argues that these approaches are not sufficient to provide an understanding of the operational principles of a dynamic system such as the brain but must be complemented by models based on general system theory. These models reflect the connectional structure of the system under investigation and emphasize context-dependent couplings between the system elements in terms of effective connectivity. The usefulness of system models whose parameters are fitted to measured functional imaging data for testing hypotheses about structure-function relationships in the brain and their potential for clinical applications is demonstrated by several empirical examples.

Electronic Structure and Bonding in Complex Biomolecule

NASA Astrophysics Data System (ADS)

Ouyang, Lizhi

2005-03-01

For over a century vitamin B12 and its enzyme cofactor derivates have persistently attracted research efforts for their vital biological role, unique Co-C bonding, rich red-ox chemistry, and recently their candidacies as drug delivery vehicles etc. However, our understanding of this complex metalorganic molecule's efficient enzyme activated catalytic power is still controversial. We have for the first time calculated the electronic structure, Mulliken effective charge and bonding of a whole Vitamin B12 molecule without any structural simplification by first- principles approaches based on density functional theory using structures determined by high resolution X-ray diffraction. A partial density of states analysis shows excellent agreement with X-ray absorption data and has been used successfully to interpret measured optical absorption spectra. Mulliken bonding analysis of B12 and its derivatives reveal noticeable correlations between the two axial ligands which could be exploited by the enzyme to control the catalytic process. Our calculated X-ray near edge structure of B12 and its derivates using Slater's transition state theory are also in good agreement with experiments. The same approach has been applied to other B12 derivatives, ferrocene peptides, and recently DNA molecules.

Synthesis, characterization, crystal structure and theoretical study of a compound with benzodiazole ring: antimicrobial activity and DNA binding.

PubMed

Latha, P; Kodisundaram, P; Sundararajan, M L; Jeyakumar, T

2014-08-14

2-(Thiophen-2-yl)-1-((thiophen-2-yl)methyl)-1H-1,3-benzodiazole (HL) is synthesized and characterized by elemental analysis, UV-Vis, FT-IR, (1)H, (13)C NMR, mass spectra, scanning electron microscope (SEM) and single crystal X-ray diffraction. The crystal structure is stabilized by intermolecular CH⋯N and CH⋯π interactions. The molecular structure is also optimized at the B3LYP/6-31G level using density functional theory (DFT). The structural parameters from the theory are nearer to those of crystal, the calculated total energy of coordination is -1522.814a.u. The energy of HOMO-LUMO and the energy gap are -0.20718, -0.04314, 0.16404a.u, respectively. All data obtained from the spectral studies support the structural properties of the compound HL. The benzimidazole ring is essentially planar. The in vitro biological screening effects of the synthesized compound is tested against four bacterial and four fungal strains by well diffusion method. Antioxidant property and DNA binding behaviour of the compound has been investigated using spectrophotometric method. Copyright © 2014 Elsevier B.V. All rights reserved.

A coordination theory for intelligent machines

NASA Technical Reports Server (NTRS)

Wang, Fei-Yue; Saridis, George N.

1990-01-01

A formal model for the coordination level of intelligent machines is established. The framework of the coordination level investigated consists of one dispatcher and a number of coordinators. The model called coordination structure has been used to describe analytically the information structure and information flow for the coordination activities in the coordination level. Specifically, the coordination structure offers a formalism to (1) describe the task translation of the dispatcher and coordinators; (2) represent the individual process within the dispatcher and coordinators; (3) specify the cooperation and connection among the dispatcher and coordinators; (4) perform the process analysis and evaluation; and (5) provide a control and communication mechanism for the real-time monitor or simulation of the coordination process. A simple procedure for the task scheduling in the coordination structure is presented. The task translation is achieved by a stochastic learning algorithm. The learning process is measured with entropy and its convergence is guaranteed. Finally, a case study of the coordination structure with three coordinators and one dispatcher for a simple intelligent manipulator system illustrates the proposed model and the simulation of the task processes performed on the model verifies the soundness of the theory.

Theory versus practice at implementation of inquiry-based approaches into physics education

NASA Astrophysics Data System (ADS)

Pfefferová, Miriam Spodniaková; Raganová, Janka; Hruška, Martin; Holec, Stanislav

2017-01-01

At present a lot of ideas for student inquiry-based activities accompanied with methodical remarks and instructions for teachers exist and can be used at physics lessons at lower and upper secondary levels. A need of the use of the teaching methods that support an independent student work as well as active learning approaches has been reflected also in the Slovak state educational program at various educational levels. Experiences of teachers who have used inquiry-based approaches in the classrooms are often in the contrary with expectations of these didactical trends. The paper aims to compare the theory and the practice of the implementation of inquiry-based activities in physics teaching. Practical experience was gained implementing activities for science education developed within the Chain Reaction project running at Matej Bel University Banska Bystrica. Opinions of teachers were investigated with the help of questionnaires, evaluation meetings and structured interviews. Their analysis identified many problems that the teachers had met during the implementation of the inquiry-based approaches in their teaching, as well as benefits of those activities for development of student competences.

Nonlinear constitutive theory for turbine engine structural analysis

NASA Technical Reports Server (NTRS)

Thompson, R. L.

1982-01-01

A number of viscoplastic constitutive theories and a conventional constitutive theory are evaluated and compared in their ability to predict nonlinear stress-strain behavior in gas turbine engine components at elevated temperatures. Specific application of these theories is directed towards the structural analysis of combustor liners undergoing transient, cyclic, thermomechanical load histories. The combustor liner material considered in this study is Hastelloy X. The material constants for each of the theories (as a function of temperature) are obtained from existing, published experimental data. The viscoplastic theories and a conventional theory are incorporated into a general purpose, nonlinear, finite element computer program. Several numerical examples of combustor liner structural analysis using these theories are given to demonstrate their capabilities. Based on the numerical stress-strain results, the theories are evaluated and compared.

Testing students' e-learning via Facebook through Bayesian structural equation modeling.

PubMed

Salarzadeh Jenatabadi, Hashem; Moghavvemi, Sedigheh; Wan Mohamed Radzi, Che Wan Jasimah Bt; Babashamsi, Parastoo; Arashi, Mohammad

2017-01-01

Learning is an intentional activity, with several factors affecting students' intention to use new learning technology. Researchers have investigated technology acceptance in different contexts by developing various theories/models and testing them by a number of means. Although most theories/models developed have been examined through regression or structural equation modeling, Bayesian analysis offers more accurate data analysis results. To address this gap, the unified theory of acceptance and technology use in the context of e-learning via Facebook are re-examined in this study using Bayesian analysis. The data (S1 Data) were collected from 170 students enrolled in a business statistics course at University of Malaya, Malaysia, and tested with the maximum likelihood and Bayesian approaches. The difference between the two methods' results indicates that performance expectancy and hedonic motivation are the strongest factors influencing the intention to use e-learning via Facebook. The Bayesian estimation model exhibited better data fit than the maximum likelihood estimator model. The results of the Bayesian and maximum likelihood estimator approaches are compared and the reasons for the result discrepancy are deliberated.

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

PubMed

Olden, Peter C

2006-01-01

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

Testing students’ e-learning via Facebook through Bayesian structural equation modeling

PubMed Central

Moghavvemi, Sedigheh; Wan Mohamed Radzi, Che Wan Jasimah Bt; Babashamsi, Parastoo; Arashi, Mohammad

2017-01-01

Learning is an intentional activity, with several factors affecting students’ intention to use new learning technology. Researchers have investigated technology acceptance in different contexts by developing various theories/models and testing them by a number of means. Although most theories/models developed have been examined through regression or structural equation modeling, Bayesian analysis offers more accurate data analysis results. To address this gap, the unified theory of acceptance and technology use in the context of e-learning via Facebook are re-examined in this study using Bayesian analysis. The data (S1 Data) were collected from 170 students enrolled in a business statistics course at University of Malaya, Malaysia, and tested with the maximum likelihood and Bayesian approaches. The difference between the two methods’ results indicates that performance expectancy and hedonic motivation are the strongest factors influencing the intention to use e-learning via Facebook. The Bayesian estimation model exhibited better data fit than the maximum likelihood estimator model. The results of the Bayesian and maximum likelihood estimator approaches are compared and the reasons for the result discrepancy are deliberated. PMID:28886019

First-principles study on structural, thermal, mechanical and dynamic stability of T'-MoS2.

PubMed

Liu, Y C; Wang, V; Xia, M G; Zhang, S L

2017-03-08

Using first-principles density functional theory calculations, we investigate the structure, stability, optical modes and electronic band gap of a distorted tetragonal MoS 2 monolayer (T'-MoS 2 ). Our simulated scanning tunnel microscopy (STM) images of T'-MoS 2 are dramatically similar to those STM images which were identified as K x (H 2 O) y MoS 2 from a previous experimental study. This similarity suggests that T'-MoS 2 might have already been experimentally observed, but due to being unexpected was misidentified. Furthermore, we verify the stability of T'-MoS 2 from the thermal, mechanical and dynamic aspects, by ab initio molecular dynamics simulation, elastic constants evaluation and phonon band structure calculation based on density functional perturbation theory, respectively. In addition, we calculate the eigenfrequencies and eigenvectors of the optical modes of T'-MoS 2 at [Formula: see text] point and distinguish their Raman and infrared activity by pointing out their irreducible representations using group theory. At the same time, we compare the Raman modes of T'-MoS 2 with those of H-MoS 2 and T-MoS 2 . Our results provide useful guidance for further experimental identification and characterization of T'-MoS 2 .

Imidazole derivatives as angiotensin II AT1 receptor blockers: Benchmarks, drug-like calculations and quantitative structure-activity relationships modeling

NASA Astrophysics Data System (ADS)

Alloui, Mebarka; Belaidi, Salah; Othmani, Hasna; Jaidane, Nejm-Eddine; Hochlaf, Majdi

2018-03-01

We performed benchmark studies on the molecular geometry, electron properties and vibrational analysis of imidazole using semi-empirical, density functional theory and post Hartree-Fock methods. These studies validated the use of AM1 for the treatment of larger systems. Then, we treated the structural, physical and chemical relationships for a series of imidazole derivatives acting as angiotensin II AT1 receptor blockers using AM1. QSAR studies were done for these imidazole derivatives using a combination of various physicochemical descriptors. A multiple linear regression procedure was used to design the relationships between molecular descriptor and the activity of imidazole derivatives. Results validate the derived QSAR model.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, Yuanyuan; Sushko, Peter V.; Melzer, Daniel

A novel pathway of increasing the surface density of catalytically active oxygen radical sites on a MoVTeNb oxide (M1 phase) catalyst during alkane oxidative dehydrogenation is reported. The novel sites form when a fraction of Te4+ is reduced and emitted from the M1 crystals under catalytic operating conditions, without compromising structural integrity of the catalyst framework. Density functional theory calculations show this Te reduction induces multiple inter-related electron transfers, and the associated cooperative effects lead to the formation of O- radicals. The in situ observations identify complex dynamic changes in the catalyst on an atomistic level, highlighting a new waymore » to tailor structure and dynamics for highly active catalysts.« less

Identity theory and personality theory: mutual relevance.

PubMed

Stryker, Sheldon

2007-12-01

Some personality psychologists have found a structural symbolic interactionist frame and identity theory relevant to their work. This frame and theory, developed in sociology, are first reviewed. Emphasized in the review are a multiple identity conception of self, identities as internalized expectations derived from roles embedded in organized networks of social interaction, and a view of social structures as facilitators in bringing people into networks or constraints in keeping them out, subsequently, attention turns to a discussion of the mutual relevance of structural symbolic interactionism/identity theory and personality theory, looking to extensions of the current literature on these topics.

Towards An Integrative Theory Of Consciousness: Part 1 (Neurobiological And Cognitive Models)

PubMed Central

De Sousa, Avinash

2013-01-01

The study of consciousness is poised today at interesting crossroads. There has been a surge of research into various neurobiological underpinnings of consciousness in the past decade. The present article looks at the theories regarding this complex phenomenon, especially the ones that neurobiology, cognitive neuroscience and cognitive psychology have to offer. We will first discuss the origin and etymology of word consciousness and its usage. Neurobiological correlates of consciousness are discussed with structures like the ascending reticular activating system, the amygdala, the cerebellum, the thalamus, the frontoparietal circuits, the prefrontal cortex and the precuneus. The cellular and microlevel theories of consciousness and cerebral activity at the neuronal level contributing to consciousness are highlighted, along with the various theories posited in this area. The role of neuronal assemblies and circuits along with firing patterns and their ramifications for the understanding of consciousness are discussed. A section on the role of anaesthesia and its links to consciousness is presented, along with details of split-brain studies in consciousness and altered states of awareness, including the vegetative states. The article finally discusses the progress cognitive psychology has made in identifying and theorising various perspectives of consciousness, perceptual awareness and conscious processing. Both recent and past researches are highlighted. The importance and salient features of each theory are discussed along with the pitfalls, if present. A need for integration of various theories to understand consciousness from a holistic perspective is stressed, to enable one to reach a theory that explains the ultimate neurobiology of consciousness. PMID:23678241

Extended Aging Theories for Predictions of Safe Operational Life of Critical Airborne Structural Components

NASA Technical Reports Server (NTRS)

Ko, William L.; Chen, Tony

2006-01-01

The previously developed Ko closed-form aging theory has been reformulated into a more compact mathematical form for easier application. A new equivalent loading theory and empirical loading theories have also been developed and incorporated into the revised Ko aging theory for the prediction of a safe operational life of airborne failure-critical structural components. The new set of aging and loading theories were applied to predict the safe number of flights for the B-52B aircraft to carry a launch vehicle, the structural life of critical components consumed by load excursion to proof load value, and the ground-sitting life of B-52B pylon failure-critical structural components. A special life prediction method was developed for the preflight predictions of operational life of failure-critical structural components of the B-52H pylon system, for which no flight data are available.

PREFACE: Open Problems in Nuclear Structure Theory: Introduction Open Problems in Nuclear Structure Theory: Introduction

NASA Astrophysics Data System (ADS)

Dobaczewski, Jacek

2010-06-01

Nuclear structure theory is a domain of physics faced at present with great challenges and opportunities. A larger and larger body of high-precision experimental data has been and continues to be accumulated. Experiments on very exotic short-lived isotopes are the backbone of activity at numerous large-scale facilities. Over the years, tremendous progress has been made in understanding the basic features of nuclei. However, the theoretical description of nuclear systems is still far from being complete and is often not very precise. Many questions, both basic and practical, remain unanswered. The goal of publishing this special focus issue of Journal of Physics G: Nuclear and Particle Physics on Open Problems in Nuclear Structure Theory (OPeNST) is to construct a fundamental inventory thereof, so that the tasks and available options become more clearly exposed and that this will help to stimulate a boost in theoretical activity, commensurate with the experimental progress. The requested format and scope of the articles on OPeNST was quite flexible. The journal simply offered the possibility to provide a forum for the material, which is very often discussed at conferences during the coffee breaks but does not normally have sufficient substance to form regular publications. Nonetheless, very often formulating a problem provides a major step towards its solution, and it may constitute a scientific achievement on its own. Prospective authors were therefore invited to find their own balance between the two extremes of very general problems on the one hand (for example, to solve exactly the many-body equations for a hundred particles) and very specific problems on the other hand (for example, those that one could put in one's own grant proposal). The authors were also asked not to cover results already obtained, nor to limit their presentations to giving a review of the subject, although some elements of those could be included to properly introduce the subject matter. The focus of these collected articles is therefore on the discussion of topics that are not yet understood, or that are poorly understood. We very much welcomed presentations on: (i) contradictory approaches, models, or theories that are, at present, difficult to reconcile, (ii) unsolved theoretical problems that hamper applications of existing methods, (iii) limitations of current approaches, (iv) difficulties in deriving and justifying models and theories, (v) generic problems in understanding or describing specific experimental data, and even (vi) all possible, wildest speculations and/or conjectures. The main idea behind the focus issue was to stimulate creative, unbounded thinking and provide young, but not only young, researchers with ideas that would promote further progress in this domain of science. The community of nuclear structure theorists enthusiastically responded to the idea of publishing the volume on OPeNST. It seemed that the idea struck the right chord and many colleagues were willing to share their observations on what research directions to follow and which problems to attack. The volume turned out to be a snapshot of the domain, revealing the burning questions that the community wants to address. All the articles also have a very interesting personal touch. They sometimes even present opposing or conflicting points of view, which is exactly what one would expect within a vibrant scientific discussion. All in all, the Editors of Journal of Physics G are very happy to offer you this unique collection, which will constitute very interesting reading for all those working in nuclear structure theory.

Development and evaluation of a structured programme for promoting physical activity among seniors with intellectual disabilities: a study protocol for a cluster randomized trial

PubMed Central

2013-01-01

Background Older people with intellectual disabilities have very low physical activity levels. Well designed, theory-driven and evidence-based health promotion programmes for the target population are lacking. This paper describes the design of a cluster-randomised trial for a systematically developed health promotion programme aimed at improving physical activity and increasing fitness among seniors with intellectual disabilities. Methods and design The Intervention Mapping protocol was used for programme development. After defining the programme’s objectives, the following behavioural techniques were selected to achieve them: Tailoring, Education, Modelling, Mirroring, Feedback, Reinforcement and Grading. With professionals and managers of provider services for people with intellectual disabilities, we translated these strategies into a structured day-activity programme, that consisted of a physical activity and an education programme. The programme will be executed in five day-activity centres in groups of eight to ten seniors during eight months, whereas seniors in five other centres receive care as usual. The physical activity level, as measured in number of steps a day, will be used as primary outcome measurement. Secondary outcome measurements include motor fitness, cardio respiratory fitness, morphological and metabolic fitness, ADL, functional deterioration and depressive symptoms. Differences in the primary and secondary outcome measures between participants and controls will be analysed using generalized estimation equations, correcting for day-activity center as cluster. Discussion This paper provides insight into the development and content of a theory-driven intervention aimed at behavioural change in a population with a low intellectual level. Its evaluation design is described. The programme’s applicability to other populations is discussed. Trial registration Trial number: ISRCTN82341588 PMID:23938154

The Ritualization of Family Ties.

ERIC Educational Resources Information Center

Cheal, David

1988-01-01

Examines three theories of family ritual derived from Emile Durkheim's sociology of social order: the structural-functional theory, constructionist theory, and mobilization theory. Concludes that rituals maintain traditional family structures, yet are creative in that they may define new forms of relationships and support emerging possibilities…

Understanding perceived determinants of nurses' eating and physical activity behaviour: a theory-informed qualitative interview study.

PubMed

Power, Brian T; Kiezebrink, Kirsty; Allan, Julia L; Campbell, Marion K

2017-01-01

Unhealthy eating and physical activity behaviours are common among nurses but little is known about determinants of eating and physical activity behaviour in this population. The present study used a theoretical framework which summarises the many possible determinants of different health behaviours (the Theoretical Domains Framework; TDF) to systematically explore the most salient determinants of unhealthy eating and physical activity behaviour in hospital-based nurses. Semi-structured qualitative interviews based on the TDF were conducted with nurses ( n  = 16) to explore factors that behavioural theories suggest may influence nurses' eating and physical activity behaviour. Important determinants of the target behaviours were identified using both inductive coding (of categories emerging from the data) and deductive coding (of categories derived from the TDF) of the qualitative data. Thirteen of the fourteen domains in the TDF were found to influence nurses' eating and physical activity behaviour. Within these domains, important barriers to engaging in healthy eating and physical activity behaviour were shift work, fatigue, stress, beliefs about negative consequences, the behaviours of family and friends and lack of planning. Important factors reported to enable engagement with healthy eating and physical activity behaviours were beliefs about benefits, the use of self-monitoring strategies, support from work colleagues, confidence, shift work, awareness of useful guidelines and strategies, good mood, future holidays and receiving compliments. This study used a theory-informed approach by applying the TDF to identify the key perceived determinants of nurses' eating and physical activity behaviour. The findings suggest that future efforts to change nurses' eating and physical activity behaviours should consider targeting a broad range of environmental, interpersonal and intrapersonal level factors, consistent with a socio-ecological perspective.

Getting the Weights of Lewis Structures out of Huckel Theory: Huckel-Lewis Configuration Interaction (HL-CI)

ERIC Educational Resources Information Center

Humbel, Stephane

2007-01-01

A simple method is proposed based on energies obtained with the Huckel theory to compute the weights of the structures. The Huckel-Lewis CI technique extends to the Huckel theory the field of the resonance between Lewis structures.

Structural contingency theory and individual differences: examination of external and internal person-team fit.

PubMed

Hollenbeck, John R; Moon, Henry; Ellis, Aleksander P J; West, Bradley J; Ilgen, Daniel R; Sheppard, Lori; Porter, Christopher O L H; Wagner, John A

2002-06-01

This article develops and tests a structurally based, integrated theory of person-team fit. The theory developed is an extension of structural contingency theory and considers issues of external fit simultaneously with its examination of internal fit at the team level. Results from 80 teams working on an interdependent team task indicate that divisional structures demand high levels of cognitive ability on the part of teammembers. However, the advantages of high cognitive ability in divisional structures are neutralized when there is poor external fit between the structure and the environment. Instead, emotional stability becomes a critical factor among teammembers when a divisional structure is out of alignment with its environment. Individual differences seem to play little or no role in functional structures, regardless of the degree of external fit.

Deliberate Practice in Medicine: The Motivation to Engage in Work-Related Learning and Its Contribution to Expertise

ERIC Educational Resources Information Center

van de Wiel, Margje W. J.; Van den Bossche, Piet

2013-01-01

This study examined physicians' motivation to engage in work-related learning and its contribution to expertise development beyond work experience. Based on deliberate practice theory, semi-structured interviews were conducted with 17 residents and 28 experienced physicians in internal medicine, focusing on the activities they engaged in during…

Mapping Trade-Offs in Teachers' Integration of Technology-Supported Inquiry in High School Science Classes

ERIC Educational Resources Information Center

Sandoval, William A.; Daniszewski, Kenneth

2004-01-01

This paper explores how two teachers concurrently enacting the same technology-based inquiry unit on evolution structured activity and discourse in their classrooms to connect students' computer-based investigations to formal domain theories. Our analyses show that the teachers' interactions with their students during inquiry were quite similar,…

The Stress Model of Chronic Pain: Evidence from Basal Cortisol and Hippocampal Structure and Function in Humans

ERIC Educational Resources Information Center

Vachon-Presseau, Etienne; Roy, Mathieu; Martel, Marc-Olivier; Caron, Etienne; Marin, Marie-France; Chen, Jeni; Albouy, Genevieve; Plante, Isabelle; Sullivan, Michael J.; Lupien, Sonia J.; Rainville, Pierre

2013-01-01

Recent theories have suggested that chronic pain could be partly maintained by maladaptive physiological responses of the organism facing a recurrent stressor. The present study examined the associations between basal levels of cortisol collected over seven consecutive days, the hippocampal volumes and brain activation to thermal stimulations…

The (Homo)Morphism Concept: Didactic Transposition, Meta-Discourse and Thematisation

ERIC Educational Resources Information Center

Hausberger, Thomas

2017-01-01

This article focuses on the didactic transposition of the homomorphism concept and on the elaboration and evaluation of an activity dedicated to the teaching of this fundamental concept in Abstract Algebra. It does not restrict to Group Theory but on the contrary raises the issue of the teaching and learning of algebraic structuralism, thus…

Bio-inspired computational design of iron catalysts for the hydrogenation of carbon dioxide.

PubMed

Yang, Xinzheng

2015-08-25

Inspired by the active site structure of monoiron hydrogenase, a series of iron complexes are built using experimentally ready-made acylmethylpyridinol and aliphatic PNP pincer ligands. Density functional theory calculations indicate that the newly designed iron complexes are very promising to catalyze the formation of formic acid from H2 and CO2.

Work Engagement Accumulation of Task, Social, Personal Resources: A Three-Wave Structural Equation Model

ERIC Educational Resources Information Center

Weigl, Matthias; Hornung, Severin; Parker, Sharon K.; Petru, Raluca; Glaser, Jurgen; Angerer, Peter

2010-01-01

Drawing on Conservation of Resources Theory and previous research on work engagement, the present study investigates gain spirals between employees' engagement and their task, social, and personal resources. It focuses on the key resources of job control, positive work relationships, and active coping behavior. In a three-wave design, work…

Bio-inspired CO2 conversion by iron sulfide catalysts under sustainable conditions.

PubMed

Roldan, A; Hollingsworth, N; Roffey, A; Islam, H-U; Goodall, J B M; Catlow, C R A; Darr, J A; Bras, W; Sankar, G; Holt, K B; Hogarth, G; de Leeuw, N H

2015-05-01

The mineral greigite presents similar surface structures to the active sites found in many modern-day enzymes. We show that particles of greigite can reduce CO2 under ambient conditions into chemicals such as methanol, formic, acetic and pyruvic acid. Our results also lend support to the Origin of Life theory on alkaline hydrothermal vents.

Elucidating the electronic structure of supported gold nanoparticles and its relevance to catalysis by means of hard X-ray photoelectron spectroscopy

DOE PAGES

Reinecke, Benjamin N.; Kuhl, Kendra P.; Ogasawara, Hirohito; ...

2015-12-31

We report on the electronic structure of Au (gold) nanoparticles supported onto TiO 2 with a goal of elucidating the most important effects that contribute to their high catalytic activity. We synthesize and characterize with high resolution transmission electron microscopy (HRTEM) 3.4, 5.3, and 9.5 nm diameter TiO 2-supported Au nanoparticles with nearly spherical shape and measure their valence band using Au 5d subshell sensitive hard X-ray photoelectron spectroscopy (HAXPES) conducted at Spring-8. Based on density functional theory (DFT) calculations of various Au surface structures, we interpret the observed changes in the Au 5d valence band structure as a functionmore » of size in terms of an increasing percentage of Au atoms at corners/edges for decreasing particle size. Finally, this work elucidates how Au coordination number impacts the electronic structure of Au nanoparticles, ultimately giving rise to their well-known catalytic activity.« less

Predicting origami-inspired programmable self-folding of hydrogel trilayers

NASA Astrophysics Data System (ADS)

An, Ning; Li, Meie; Zhou, Jinxiong

2016-11-01

Imitating origami principles in active or programmable materials opens the door for development of origami-inspired self-folding structures for not only aesthetic but also functional purposes. A variety of programmable materials enabled self-folding structures have been demonstrated across various fields and scales. These folding structures have finite thickness and the mechanical properties of the active materials dictate the folding process. Yet formalizing the use of origami rules for use in computer modeling has been challenging, owing to the zero-thickness theory and the exclusion of mechanical properties in current models. Here, we describe a physics-based finite element simulation scheme to predict programmable self-folding of temperature-sensitive hydrogel trilayers. Patterning crease and assigning mountain or valley folds are highlighted for complex origami such as folding of the Randlett’s flapping bird and the crane. Our efforts enhance the understanding and facilitate the design of origami-inspired self-folding structures, broadening the realization and application of reconfigurable structures.

Surface-enhanced Raman spectroscopy of hexabenzobenzene, C24H12, an analogue of a graphene nanostructure

NASA Astrophysics Data System (ADS)

Owens, Frank J.

2018-05-01

While large scale fabrication of graphene nanoribbons remains a challenge, there exist materials which can be fabricated in quantities such as hexabenzobenzene,HBZB, (C24H12) and which have a two-dimensional (2D) carbon structure similar to graphene nanostructures. Using a 632 nm laser, no Raman spectra could be obtained from the solid material because of a strong luminescence produced by the laser. However, surface-enhanced Raman spectroscopy enabled the measurement of some of the Raman active modes. The G and D modes, which are characteristic fingerprints of a 2D graphene structure, were observed at 1331 and 1600 cm-1, respectively. Density functional theory at the B3LYP/6-31G* level was used to calculate the minimum energy structure and the Raman active vibrational frequencies of HBZB. The calculated minimum energy structure was 2D having D6h symmetry in agreement with the experimental structure in the liquid phase. The calculated frequencies were in good agreement with the measured values.

Multi-level Discourse Analysis in a Physics Teaching Methods Course from the Psychological Perspective of Activity Theory

NASA Astrophysics Data System (ADS)

Vieira, Rodrigo Drumond; Kelly, Gregory J.

2014-11-01

In this paper, we present and apply a multi-level method for discourse analysis in science classrooms. This method is based on the structure of human activity (activity, actions, and operations) and it was applied to study a pre-service physics teacher methods course. We argue that such an approach, based on a cultural psychological perspective, affords opportunities for analysts to perform a theoretically based detailed analysis of discourse events. Along with the presentation of analysis, we show and discuss how the articulation of different levels offers interpretative criteria for analyzing instructional conversations. We synthesize the results into a model for a teacher's practice and discuss the implications and possibilities of this approach for the field of discourse analysis in science classrooms. Finally, we reflect on how the development of teachers' understanding of their activity structures can contribute to forms of progressive discourse of science education.

Representational geometry: integrating cognition, computation, and the brain.

PubMed

Kriegeskorte, Nikolaus; Kievit, Rogier A

2013-08-01

The cognitive concept of representation plays a key role in theories of brain information processing. However, linking neuronal activity to representational content and cognitive theory remains challenging. Recent studies have characterized the representational geometry of neural population codes by means of representational distance matrices, enabling researchers to compare representations across stages of processing and to test cognitive and computational theories. Representational geometry provides a useful intermediate level of description, capturing both the information represented in a neuronal population code and the format in which it is represented. We review recent insights gained with this approach in perception, memory, cognition, and action. Analyses of representational geometry can compare representations between models and the brain, and promise to explain brain computation as transformation of representational similarity structure. Copyright © 2013 Elsevier Ltd. All rights reserved.

Galilean field theories and conformal structure

NASA Astrophysics Data System (ADS)

Bagchi, Arjun; Chakrabortty, Joydeep; Mehra, Aditya

2018-04-01

We perform a detailed analysis of Galilean field theories, starting with free theories and then interacting theories. We consider non-relativistic versions of massless scalar and Dirac field theories before we go on to review our previous construction of Galilean Electrodynamics and Galilean Yang-Mills theory. We show that in all these cases, the field theories exhibit non-relativistic conformal structure (in appropriate dimensions). The surprising aspect of the analysis is that the non-relativistic conformal structure exhibited by these theories, unlike relativistic conformal invariance, becomes infinite dimensional even in spacetime dimensions greater than two. We then couple matter with Galilean gauge theories and show that there is a myriad of different sectors that arise in the non-relativistic limit from the parent relativistic theories. In every case, if the parent relativistic theory exhibited conformal invariance, we find an infinitely enhanced Galilean conformal invariance in the non-relativistic case. This leads us to suggest that infinite enhancement of symmetries in the non-relativistic limit is a generic feature of conformal field theories in any dimension.

A Digital Program for Calculating the Interaction Between Flexible Structures, Unsteady Aerodynamics and Active Controls

NASA Technical Reports Server (NTRS)

Peele, E. L.; Adams, W. M., Jr.

1979-01-01

A computer program, ISAC, is described which calculates the stability and response of a flexible airplane equipped with active controls. The equations of motion relative to a fixed inertial coordinate system are formulated in terms of the airplane's rigid body motion and its unrestrained normal vibration modes. Unsteady aerodynamic forces are derived from a doublet lattice lifting surface theory. The theoretical basis for the program is briefly explained together with a description of input data and output results.

Solid State Division progress report for period ending March 31, 1997

DOE Office of Scientific and Technical Information (OSTI.GOV)

Green, P.H.; Hinton, L.W.

1997-12-01

This report covers research progress in the Solid State Division from April 1, 1995, through March 31, 1997. During this period, the division conducted a broad, interdisciplinary materials research program in support of Department of Energy science and technology missions. The report includes brief summaries of research activities in condensed matter theory, neutron scattering, synthesis and characterization of materials, ion beam and laser processing, and the structure of solids and surfaces. An addendum includes listings of division publications and professional activities.

Systematic review of the neural basis of social cognition in patients with mood disorders

PubMed Central

Cusi, Andrée M.; Nazarov, Anthony; Holshausen, Katherine; MacQueen, Glenda M.; McKinnon, Margaret C.

2012-01-01

Background This review integrates neuroimaging studies of 2 domains of social cognition — emotion comprehension and theory of mind (ToM) — in patients with major depressive disorder and bipolar disorder. The influence of key clinical and method variables on patterns of neural activation during social cognitive processing is also examined. Methods Studies were identified using PsycINFO and PubMed (January 1967 to May 2011). The search terms were “fMRI,” “emotion comprehension,” “emotion perception,” “affect comprehension,” “affect perception,” “facial expression,” “prosody,” “theory of mind,” “mentalizing” and “empathy” in combination with “major depressive disorder,” “bipolar disorder,” “major depression,” “unipolar depression,” “clinical depression” and “mania.” Results Taken together, neuroimaging studies of social cognition in patients with mood disorders reveal enhanced activation in limbic and emotion-related structures and attenuated activity within frontal regions associated with emotion regulation and higher cognitive functions. These results reveal an overall lack of inhibition by higher-order cognitive structures on limbic and emotion-related structures during social cognitive processing in patients with mood disorders. Critically, key variables, including illness burden, symptom severity, comorbidity, medication status and cognitive load may moderate this pattern of neural activation. Limitations Studies that did not include control tasks or a comparator group were included in this review. Conclusion Further work is needed to examine the contribution of key moderator variables and to further elucidate the neural networks underlying altered social cognition in patients with mood disorders. The neural networks underlying higher-order social cognitive processes, including empathy, remain unexplored in patients with mood disorders. PMID:22297065

Synthesis, XRD crystal structure, spectroscopic characterization (FT-IR, 1H and 13C NMR), DFT studies, chemical reactivity and bond dissociation energy studies using molecular dynamics simulations and evaluation of antimicrobial and antioxidant activities of a novel chalcone derivative, (E)-1-(4-bromophenyl)-3-(4-iodophenyl)prop-2-en-1-one

NASA Astrophysics Data System (ADS)

Zainuri, D. Alwani; Arshad, Suhana; Khalib, N. Che; Razak, I. Abdul; Pillai, Renjith Raveendran; Sulaiman, S. Fariza; Hashim, N. Shafiqah; Ooi, K. Leong; Armaković, Stevan; Armaković, Sanja J.; Panicker, C. Yohannan; Van Alsenoy, C.

2017-01-01

In the present study, the title compound named as (E)-1-(4-bromophenyl)-3-(4-iodophenyl)prop-2-en-1-one was synthesized and structurally characterized by single-crystal X-ray diffraction. The compound crystallizes in the monoclinic system with P21/c space group with the unit cell parameters of a = 16.147 (2) Å, b = 14.270 (2) Å, c = 5.9058 (9) Å, β = 92.577 (3)° and Z = 4. The molecular geometry obtained from X-Ray structure determination was optimized by Density Functional Theory (DFT) using B3LYP/6-31G+(d, p)/Lanl2dz(f) method in the ground state. The IR spectrum was recorded and interpreted in details with the aid of Density Functional Theory (DFT) calculations and Potential Energy Distribution (PED) analysis. In order to investigate local reactivity properties of the title molecule, we have conducted DFT calculations of average local ionization energy surface and Fukui functions which were mapped to the electron density surface. In order to predict the open air stability and possible degradation properties, within DFT approach, we have also calculated bond dissociation energies. 1H and 13C NMR spectra were recorded and chemical shifts were calculated theoretically and compared with the experimental values. In addition, in vitro antimicrobial results show that the title compound has great potential of antibacterial activity against Staphylococcus aureus, Staphylococcus epidermidis and Micrococcus luteus bacteria and antifungal activity against Candida albicans in comparison to some reported chalcone derivatives. Antioxidant studies revealed the highest metal chelating activity of this compound.

A novel theoretical probe of the SrTiO3 surface under water-splitting conditions

NASA Astrophysics Data System (ADS)

Letchworth-Weaver, Kendra; Gunceler, Deniz; Arias, Tomás; Plaza, Manuel; Huang, Xin; Brock, Joel; Rodriguez-López, Joaquin; Abruña, Hector

2014-03-01

Understanding the reaction mechanisms required to generate hydrogen fuel by photoelectrolysis of water is essential to energy conversion research. These reaction pathways are strongly influenced by the geometry and electronic structure of the electrode surface under water-splitting conditions. Electrochemical microscopy has demonstrated that biasing a SrTiO3 (001) surface can lead to an increase in water-splitting activity. In operando X-ray reflectivity measurements at the Cornell High Energy Synchrotron Source (CHESS) correlate this increase in activity to a significant reorganization in the surface structure but are unable to determine the exact nature of this change. Joint Density-Functional Theory (JDFT), a rigorous yet computationally efficient alternative to molecular dynamics, provides a quantum-mechanical description of an electrode surface in contact with an aqueous environment, and a microscopically detailed description of the interfacial liquid structure. Our JDFT calculations determine the structure of the activated SrTiO3 surface and explore why it is correlated with higher activity for water splitting. With no empirical parameters whatsoever, we predict the X-ray crystal truncation rods for SrTiO3, finding excellent agreement with experiment. Funded by the Energy Materials Center at Cornell (EMC2).

Enhanced hydrogen evolution performance of ultra thin nanoslice/nanopetal structured XS{sub 2} (X = W, Mo): From experiment to theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Honglin; Tang, Zheng; Zhu, Ziqiang

2016-07-14

The production of H{sub 2} through water splitting to make the reaction process economical and friendly has attracted a lot attention. In this work, we synthesized the novel well-defined nanostructured WS{sub 2}/MoS{sub 2} composite for using as the electrocatalyst of hydrogen evolution. The final obtained nanoslice/nanopetal nanostructured WS{sub 2}/MoS{sub 2} composite possessed massive active sites that originated from its well-defined hierarchical structure with densely stacked MoS{sub 2} nanopetals. The synthesized composite exhibited significantly enhanced hydrogen evolution reaction (HER) activity and clearly superior to the pristine MoS{sub 2}/WS{sub 2}. With the purpose to give a theoretical explanation of the corresponding enhancementmore » mechanism, the first-principles investigation based on the density functional theory was further employed to survey the electronic properties of different structures. Charge density difference and Bader charge analyses revealed that electrons could directional transfer from WS{sub 2} to MoS{sub 2} and provided an “electron-rich” environment, which was beneficial to the improvement of HER efficiency. These analytical methods will necessarily offer new angles to explain the enhancement mechanism of HER processes regarding the interaction between WS{sub 2} and MoS{sub 2}, which can accurately elucidate the reason why composite structure exhibits a better HER performance based on the experimental results.« less

Wanting to Be Different Predicts Nonmotivated Change: Actual-Desired Self-Discrepancies and Susceptibility to Subtle Change Inductions.

PubMed

DeMarree, Kenneth G; Rios, Kimberly; Randell, J Adam; Wheeler, S Christian; Reich, Darcy A; Petty, Richard E

2016-12-01

Actual-desired discrepancies in people's self-concepts represent structural incongruities in their self-representations that can lead people to experience subjective conflict. Theory and research suggest that structural incongruities predict susceptibility to subtle influences like priming and conditioning. Although typically examined for their motivational properties, we hypothesized that because self-discrepancies represent structural incongruities in people's self-concepts, they should also predict susceptibility to subtle influences on people's active self-views. Across three studies, we found that subtle change inductions (self-evaluative conditioning and priming) exerted greater impact on active self-perceptions and behavior as actual-desired self-discrepancies increased in magnitude. Exploratory analyses suggested that these changes occurred regardless of the compatibility of the change induction with individuals' desired self-views. © 2016 by the Society for Personality and Social Psychology, Inc.

An Integrated Theory for Predicting the Hydrothermomechanical Response of Advanced Composite Structural Components

NASA Technical Reports Server (NTRS)

Chamis, C. C.; Lark, R. F.; Sinclair, J. H.

1977-01-01

An integrated theory is developed for predicting the hydrothermomechanical (HDTM) response of fiber composite components. The integrated theory is based on a combined theoretical and experimental investigation. In addition to predicting the HDTM response of components, the theory is structured to assess the combined hydrothermal effects on the mechanical properties of unidirectional composites loaded along the material axis and off-axis, and those of angleplied laminates. The theory developed predicts values which are in good agreement with measured data at the micromechanics, macromechanics, laminate analysis and structural analysis levels.

Carbonic anhydrase inhibition of Schiff base derivative of imino-methyl-naphthalen-2-ol: Synthesis, structure elucidation, molecular docking, dynamic simulation and density functional theory calculations

NASA Astrophysics Data System (ADS)

Abbas, Saghir; Nasir, Hafiza Huma; Zaib, Sumera; Ali, Saqib; Mahmood, Tariq; Ayub, Khurshid; Tahir, Muhammad Nawaz; Iqbal, Jamshed

2018-03-01

In the present study, we have designed and synthesized a Schiff base derivative 3 and characterized by FT-IR, 1H and 13C NMR spectroscopy. Single crystal X-ray diffraction and NMR studies were also performed. The synthetic compound was screened for its inhibitory potential against carbonic anhydrase II. The experimental results were validated by molecular docking and dynamic simulations of compound 3 in the active pocket of enzyme. Important binding interactions with the key residues in the active site of the carbonic anhydrase enzyme were revealed. Moreover, supramolecular assembly of the title compound was analyzed by density functional theory (DFT) calculations. These studies rendered a more clear understanding for the demonstration of novel molecular mechanism involved in CA II inhibition by the synthesized compound.

Water activity in liquid food systems: A molecular scale interpretation.

PubMed

Maneffa, Andrew J; Stenner, Richard; Matharu, Avtar S; Clark, James H; Matubayasi, Nobuyuki; Shimizu, Seishi

2017-12-15

Water activity has historically been and continues to be recognised as a key concept in the area of food science. Despite its ubiquitous utilisation, it still appears as though there is confusion concerning its molecular basis, even within simple, single component solutions. Here, by close examination of the well-known Norrish equation and subsequent application of a rigorous statistical theory, we are able to shed light on such an origin. Our findings highlight the importance of solute-solute interactions thus questioning traditional, empirically based "free water" and "water structure" hypotheses. Conversely, they support the theory of "solute hydration and clustering" which advocates the interplay of solute-solute and solute-water interactions but crucially, they do so in a manner which is free of any estimations and approximations. Copyright © 2017. Published by Elsevier Ltd.

A chemical kinetic theory on muscle contraction and spontaneous oscillation

NASA Astrophysics Data System (ADS)

Guo, Wei-Sheng; Luo, Liao-Fu; Li, Qian-Zhong

2002-09-01

From a set of chemical kinetic equations describing the actin-activated myosin ATPase cycle, we show that, in active muscle, the fraction of myosin heads in any given biochemical state is independent of both [ADP] and [P i]. Combining muscle mechanics data of Pate and Cooke, we deduce the muscle state equation in which muscle force is a state variable of the muscle system. The theoretical results are consistent with Baker's experimental data but somewhat different from conventional muscle theory. Based on the muscle state equation with the knowledge of special structure of muscle, we present a physical mechanism which can lead to both contraction and oscillation of sarcomeres. It explains the muscle spontaneous oscillatory contraction in a natural way and agrees well with experimental data. The model will be helpful in studying the oscillatory behavior of cilia and flagella.

Topological mechanics: from metamaterials to active matter

NASA Astrophysics Data System (ADS)

Vitelli, Vincenzo

2015-03-01

Mechanical metamaterials are artificial structures with unusual properties, such as negative Poisson ratio, bistability or tunable acoustic response, which originate in the geometry of their unit cell. At the heart of such unusual behavior is often a mechanism: a motion that does not significantly stretch or compress the links between constituent elements. When activated by motors or external fields, these soft motions become the building blocks of robots and smart materials. In this talk, we discuss topological mechanisms that possess two key properties: (i) their existence cannot be traced to a local imbalance between degrees of freedom and constraints (ii) they are robust against a wide range of structural deformations or changes in material parameters. The continuum elasticity of these mechanical structures is captured by non-linear field theories with a topological boundary term similar to topological insulators and quantum Hall systems. We present several applications of these concepts to the design and experimental realization of 2D and 3D topological structures based on linkages, origami, buckling meta-materials and lastly active media that break time-reversal symmetry.

The geometrical structure of quantum theory as a natural generalization of information geometry

NASA Astrophysics Data System (ADS)

Reginatto, Marcel

2015-01-01

Quantum mechanics has a rich geometrical structure which allows for a geometrical formulation of the theory. This formalism was introduced by Kibble and later developed by a number of other authors. The usual approach has been to start from the standard description of quantum mechanics and identify the relevant geometrical features that can be used for the reformulation of the theory. Here this procedure is inverted: the geometrical structure of quantum theory is derived from information geometry, a geometrical structure that may be considered more fundamental, and the Hilbert space of the standard formulation of quantum mechanics is constructed using geometrical quantities. This suggests that quantum theory has its roots in information geometry.

Peplau's Theory of Interpersonal Relations: An Alternate Factor Structure for Patient Experience Data?

PubMed

Hagerty, Thomas A; Samuels, William; Norcini-Pala, Andrea; Gigliotti, Eileen

2017-04-01

A confirmatory factor analysis of data from the responses of 12,436 patients to 16 items on the Consumer Assessment of Healthcare Providers and Systems-Hospital survey was used to test a latent factor structure based on Peplau's middle-range theory of interpersonal relations. A two-factor model based on Peplau's theory fit these data well, whereas a three-factor model also based on Peplau's theory fit them excellently and provided a suitable alternate factor structure for the data. Though neither the two- nor three-factor model fit as well as the original factor structure, these results support using Peplau's theory to demonstrate nursing's extensive contribution to the experiences of hospitalized patients.

Motivation and Behavioral Regulation of Physical Activity in Middle-School Students

PubMed Central

Dishman, Rod K.; McIver, Kerry L; Dowda, Marsha; Saunders, Ruth P.; Pate, Russell R.

2015-01-01

Purpose To examine whether intrinsic motivation and behavioral self-regulation are related to physical activity during middle school. Method Structural equation modeling was applied in cross-sectional and longitudinal tests of self-determination theory. Results Consistent with theory, hypothesized relationships among variables were supported. Integrated regulation and intrinsic motivation were most strongly correlated with moderate-to-vigorous physical activity measured by an accelerometer. Results were independent of a measure of biological maturity. Construct validity and equivalence of measures was confirmed longitudinally between 6th and 7th grades and between boys and girls, non-Hispanic black and white children and overweight and normal weight students. Conclusions Measures of autonomous motivation (identified, integrated, and intrinsic) were more strongly related to physical activity in the 7th grade than measures of controlled motivation (external and introjected), implying that physical activity became more intrinsically motivating for some girls and boys as they moved through middle school. Nonetheless, introjected regulation was related to physical activity in 7th grade, suggesting that internalized social pressures, which can be detrimental to sustained activity and well-being, also became motivating. These results encourage longer prospective studies during childhood and adolescence to clarify how controlled and autonomous motivations for physical activity develop and whether they respond to interventions designed to increase physical activity. PMID:25628178

Motivation and Behavioral Regulation of Physical Activity in Middle School Students.

PubMed

Dishman, Rod K; McIver, Kerry L; Dowda, Marsha; Saunders, Ruth P; Pate, Russell R

2015-09-01

This study aimed to examine whether intrinsic motivation and behavioral self-regulation are related to physical activity during middle school. Structural equation modeling was applied in cross-sectional and longitudinal tests of self-determination theory. Consistent with theory, hypothesized relations among variables were supported. Integrated regulation and intrinsic motivation were most strongly correlated with moderate-to-vigorous physical activity measured by an accelerometer. Results were independent of a measure of biological maturity. Construct validity and equivalence of measures were confirmed longitudinally between the sixth and seventh grades and between boys and girls, non-Hispanic Black and White children and overweight and normal-weight students. Measures of autonomous motivation (identified, integrated, and intrinsic) were more strongly related to physical activity in the seventh grade than measures of controlled motivation (external and introjected), implying that physical activity became more intrinsically motivating for some girls and boys as they moved through middle school. Nonetheless, change in introjected regulation was related to change in physical activity in the seventh grade, suggesting that internalized social pressures, which can be detrimental to sustained activity and well-being, also became motivating. These results encourage longer prospective studies during childhood and adolescence to clarify how controlled and autonomous motivations for physical activity develop and whether they respond to interventions designed to increase physical activity.

Electronic structure of transition metal-cysteine complexes from X-ray absorption spectroscopy.

PubMed

Leung, Bonnie O; Jalilehvand, Farideh; Szilagyi, Robert K

2008-04-17

The electronic structures of HgII, NiII, CrIII, and MoV complexes with cysteine were investigated by sulfur K-edge X-ray absorption near-edge structure (XANES) spectroscopy and density functional theory. The covalency in the metal-sulfur bond was determined by analyzing the intensities of the electric-dipole allowed pre-edge features appearing in the XANES spectra below the ionization threshold. Because of the well-defined structures of the selected cysteine complexes, the current work provides a reference set for further sulfur K-edge XAS studies of bioinorganic active sites with transition metal-sulfur bonds from cysteine residues as well as more complex coordination compounds with thiolate ligands.

Pt skin coated hollow Ag-Pt bimetallic nanoparticles with high catalytic activity for oxygen reduction reaction

NASA Astrophysics Data System (ADS)

Fu, Tao; Huang, Jianxing; Lai, Shaobo; Zhang, Size; Fang, Jun; Zhao, Jinbao

2017-10-01

The catalytic activity and stability of electrocatalyst is critical for the commercialization of fuel cells, and recent reports reveal the great potential of the hollow structures with Pt skin coat for developing high-powered electrocatalysts due to their highly efficient utilization of the Pt atoms. Here, we provide a novel strategy to prepare the Pt skin coated hollow Ag-Pt structure (Ag-Pt@Pt) of ∼8 nm size at room temperature. As loaded on the graphene, the Ag-Pt@Pt exhibits a remarkable mass activity of 0.864 A/mgPt (at 0.9 V, vs. reversible hydrogen electrode (RHE)) towards oxygen reduction reaction (ORR), which is 5.30 times of the commercial Pt/C catalyst, and the Ag-Pt@Pt also shows a better stability during the ORR catalytic process. The mechanism of this significant enhancement can be attributed to the higher Pt utilization and the unique Pt on Ag-Pt surface structure, which is confirmed by the density functional theory (DFT) calculations and other characterization methods. In conclusion, this original work offers a low-cost and environment-friendly method to prepare a high active electrocatalyst with cheaper price, and this work also discloses the correlation between surface structures and ORR catalytic activity for the hollow structures with Pt skin coat, which can be instructive for designing novel advanced electrocatalysts for fuel cells.

Factors contributing to the process of intensive care patient discharge: an ethnographic study informed by activity theory.

PubMed

Lin, Frances; Chaboyer, Wendy; Wallis, Marianne; Miller, Anne

2013-08-01

Patient flow from intensive care to acute care units is often problematic and many discharges from intensive care to acute care are unsuccessful on the first attempt. The aim of this study was to explore the factors that influence intensive care patient discharge. This ethnographic study was undertaken in an Australian metropolitan tertiary hospital that had a 14-bed level 3 intensive care unit. Intensive care and acute care unit medical and nursing staff, and other hospital staff who were involved in the intensive care patient discharge process participated in this study. A total of 28 discharges were observed, and 56 one on one interviews were conducted. Data collection techniques including direct observations, semi-structured interviews, and collection of existing documents were used. Activity theory was the theoretical framework that underpinned this study. Three patient activity systems were identified: intensive care patient discharge activity, acute care unit accepting patient activity, and hospital bed management activity. Analysis of the interactions among these activity systems revealed conflicting objects (goals), communication breakdowns, and teamwork issues. Discharge delay was found to be a significant problem, which was associated with limited acute care unit bed availability. Strategies to improve acute care unit bed availability are needed. Routine after-hours ICU discharge could raise patient safety concerns which need to be considered. All team members' input in discharge decision making should be encouraged. Problems identified in clinical handover call for actions to change the handover practice. Activity theory successfully guided the study by providing a practical and descriptive framework for the study, facilitating the understanding of the interrelationships among the activity systems. Copyright © 2012 Elsevier Ltd. All rights reserved.

Checking the determinants of physical activity based on the theory of planned behavior in the housewives

PubMed Central

Saber, Fatemeh; Shanazi, Hossein; Sharifirad, Gholamreza; Hasanzadeh, Akbar

2014-01-01

Background: Sedentary life has been recognized as a serious problem in today's Iranian society. Promoting the lifestyle with increased physical activity and prevention of cardiovascular disease (CVD) is imperative. The purpose of this study was identifying the determinants of physical activity in the housewives of Nain city in 2012 based on the theory of planned behavior. Materials and Methods: In this cross-sectional study, 120 housewives were selected by simple random sampling method. Data collection tool was a questionnaire designed based on a standardized and fabricated questionnaire and consisted of four parts. The questionnaire included awareness variables, theory of structures, planned behavior, and physical activity. Data analysis was performed using the SPSS software version 18 and associated statistical tests. Findings: The 120 housewives under study had a mean age of 34.58 ± 6.86 years. The mean scores of awareness, attitude, motivation to perform, subjective norms, and perceived behavioral control variables were 74.1 ± 18.5, 82.6 ± 12.1, 59.4 ± 21.7, 63.2 ± 21.2, and 48.1 ± 12.9 respectively. There was a significant relationship between the motivation for physical activity among women and knowledge (P = 0.02) attitude (P = 0.04) subjective norms (P = 0.002) perceived behavioral control (P = 0.001), and physical activity (P = 0.04). Conclusions: It seems that the housewives, despite being aware of and having a positive attitude on the benefits of physical activity, had a poor lifestyle. Perhaps further studies can help in finding the causes of this issue and the barriers to physical activity such as the conditions and plan for greater measures for improving physical activity, in order to promote women's health which has a significant role in family and community health. PMID:25250360

The self-nonself discrimination and the nature and acquisition of the antibody repertoire.

PubMed

Coutinho, A

1980-01-01

Network ideas are confronted with current hypotheses for the origin of antibody diversity and self-nonself discrimination. The difficulties of reconciling the promethean evolution of the antibody system with "germ line" theories are discussed, as well as the problems of "somatic" hypotheses to explain the completeness of the antibody repertoire. The formal incompatibility of the network theory with ideas basing self-nonself discrimination on the elimination of self-reactive cells is demonstrated, as well as the difficulties of these and other environment-dependent hypotheses for lymphocyte activation, to encompass the internal activity in the immune system. It is argued, on the other hand, that the limitations of the network theory in providing a functional basis for the idiotypic network and in accounting for self-nonself discrimination, can be solved by finding in a complete repertoire of antibody-combining sites the complementary structures to growth receptors on B lymphocytes, and by using these as internal mitogens in the expansion of the precursor cell pools and in the maintenance of the mature steady states. Letting self-nonself discrimination be accounted for by such growth receptors, both the integrity of the antibody repertoire and the internal activity in the system can also be ensured. Moreover, by postulating a germ line origin for the antireceptor antibodies and by accepting idiotypic cross-reactivity between growth receptors and other germ line antibodies, the possibilities are set for a phylogenetically and ontogenically autonomous immune system embodied with the capabilities for self-expansion, diversification and selection of available repertoires. Its promethean characteristics are explained by its completeness, and this is achieved by idiotypic interactions between growth receptors and a limited number of complementary or cross-reactive germ line antibodies, naturally selected on the basis of their structural relationships with growth receptors.

The role of interpersonal communication in the process of knowledge mobilization within a community-based organization: a network analysis.

PubMed

Gainforth, Heather L; Latimer-Cheung, Amy E; Athanasopoulos, Peter; Moore, Spencer; Ginis, Kathleen A Martin

2014-05-22

Diffusion of innovations theory has been widely used to explain knowledge mobilization of research findings. This theory posits that individuals who are more interpersonally connected within an organization may be more likely to adopt an innovation (e.g., research evidence) than individuals who are less interconnected. Research examining this tenet of diffusion of innovations theory in the knowledge mobilization literature is limited. The purpose of the present study was to use network analysis to examine the role of interpersonal communication in the adoption and mobilization of the physical activity guidelines for people with spinal cord injury (SCI) among staff in a community-based organization (CBO). The study used a cross-sectional, whole-network design. In total, 56 staff completed the network survey. Adoption of the guidelines was assessed using Rogers' innovation-decision process and interpersonal communication was assessed using an online network instrument. The patterns of densities observed within the network were indicative of a core-periphery structure revealing that interpersonal communication was greater within the core than between the core and periphery and within the periphery. Membership in the core, as opposed to membership in the periphery, was associated with greater knowledge of the evidence-based physical activity resources available and engagement in physical activity promotion behaviours (ps < 0.05). Greater in-degree centrality was associated with adoption of evidence-based behaviours (p < 0.05). Findings suggest that interpersonal communication is associated with knowledge mobilization and highlight how the network structure could be improved for further dissemination efforts. diffusion of innovations; network analysis; community-based organization; knowledge mobilization; knowledge translation, interpersonal communication.

Synthesis and Larvicidal Activity of Novel Thenoylhydrazide Derivatives

NASA Astrophysics Data System (ADS)

Song, Gao-Peng; Hu, De-Kun; Tian, Hao; Li, Ya-Sheng; Cao, Yun-Shen; Jin, Hong-Wei; Cui, Zi-Ning

2016-03-01

A pair of chemical isomeric structures of novel N-tert-butylphenyl thenoylhydrazide compounds I and II were designed and synthesized. Their structures were characterized by MS, IR, 1H NMR, elemental analysis and X-ray single crystal diffraction. The regioselectivity of the Meerwein arylation reaction and the electrophilic substitution reaction of N-tert-butyl hydrazine were studied by density functional theory (DFT) quantum chemical method. The larvicidal tests revealed that some compounds I had excellent larvicidal activity against Culex pipiens pallens. As the candidates of insect growth regulators (IGRs), the larval growth inhibition and regulation against Culex pipiens pallens were examined for some compounds, especially I1 and I7. Compounds I1 and I7 were further indicated as an ecdysteroid agonist by reporter gene assay on the Spodoptera frugiperda cell line (Sf9 cells). Finally, a molecular docking study of compound I7 was conducted, which was not only beneficial to understand the structure-activity relationship, but also useful for development of new IGRs for the control of mosquitos.

In situ dynamic tracking of heterogeneous nanocatalytic processes by shell-isolated nanoparticle-enhanced Raman spectroscopy

PubMed Central

Zhang, Hua; Wang, Chen; Sun, Han-Lei; Fu, Gang; Chen, Shu; Zhang, Yue-Jiao; Chen, Bing-Hui; Anema, Jason R.; Yang, Zhi-Lin; Li, Jian-Feng; Tian, Zhong-Qun

2017-01-01

Surface molecular information acquired in situ from a catalytic process can greatly promote the rational design of highly efficient catalysts by revealing structure-activity relationships and reaction mechanisms. Raman spectroscopy can provide this rich structural information, but normal Raman is not sensitive enough to detect trace active species adsorbed on the surface of catalysts. Here we develop a general method for in situ monitoring of heterogeneous catalytic processes through shell-isolated nanoparticle-enhanced Raman spectroscopy (SHINERS) satellite nanocomposites (Au-core silica-shell nanocatalyst-satellite structures), which are stable and have extremely high surface Raman sensitivity. By combining operando SHINERS with density functional theory calculations, we identify the working mechanisms for CO oxidation over PtFe and Pd nanocatalysts, which are typical low- and high-temperature catalysts, respectively. Active species, such as surface oxides, superoxide/peroxide species and Pd–C/Pt–C bonds are directly observed during the reactions. We demonstrate that in situ SHINERS can provide a deep understanding of the fundamental concepts of catalysis. PMID:28537269

Nature and operation of attitudes.

PubMed

Ajzen, I

2001-01-01

This survey of attitude theory and research published between 1996 and 1999 covers the conceptualization of attitude, attitude formation and activation, attitude structure and function, and the attitude-behavior relation. Research regarding the expectancy-value model of attitude is considered, as are the roles of accessible beliefs and affective versus cognitive processes in the formation of attitudes. The survey reviews research on attitude strength and its antecedents and consequences, and covers progress made on the assessment of attitudinal ambivalence and its effects. Also considered is research on automatic attitude activation, attitude functions, and the relation of attitudes to broader values. A large number of studies dealt with the relation between attitudes and behavior. Research revealing additional moderators of this relation is reviewed, as are theory and research on the link between intentions and actions. Most work in this context was devoted to issues raised by the theories of reasoned action and planned behavior. The present review highlights the nature of perceived behavioral control, the relative importance of attitudes and subjective norms, the utility of adding more predictors, and the roles of prior behavior and habit.

A case study analysing the process of analogy-based learning in a teaching unit about simple electric circuits

NASA Astrophysics Data System (ADS)

Paatz, Roland; Ryder, James; Schwedes, Hannelore; Scott, Philip

2004-09-01

The purpose of this case study is to analyse the learning processes of a 16-year-old student as she learns about simple electric circuits in response to an analogy-based teaching sequence. Analogical thinking processes are modelled by a sequence of four steps according to Gentner's structure mapping theory (activate base domain, postulate local matches, connect them to a global match, draw candidate inferences). We consider whether Gentner's theory can be used to account for the details of this specific teaching/learning context. The case study involved video-taping teaching and learning activities in a 10th-grade high school course in Germany. Teaching used water flow through pipes as an analogy for electrical circuits. Using Gentner's theory, relational nets were created from the student's statements at different stages of her learning. Overall, these nets reflect the four steps outlined earlier. We also consider to what extent the learning processes revealed by this case study are different from previous analyses of contexts in which no analogical knowledge is available.

Alert-QSAR. Implications for Electrophilic Theory of Chemical Carcinogenesis

PubMed Central

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

2011-01-01

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

Improving the Pedagogy of Capital Structure Theory: An Excel Application

ERIC Educational Resources Information Center

Baltazar, Ramon; Maybee, Bryan; Santos, Michael R.

2012-01-01

This paper uses Excel to enhance the pedagogy of capital structure theory for corporate finance instructors and students. We provide a lesson plan that utilizes Excel spreadsheets and graphs to develop understanding of the theory. The theory is introduced in three scenarios that utilize Modigliani & Miller's Propositions and…

Concepts as Semantic Pointers: A Framework and Computational Model

ERIC Educational Resources Information Center

Blouw, Peter; Solodkin, Eugene; Thagard, Paul; Eliasmith, Chris

2016-01-01

The reconciliation of theories of concepts based on prototypes, exemplars, and theory-like structures is a longstanding problem in cognitive science. In response to this problem, researchers have recently tended to adopt either hybrid theories that combine various kinds of representational structure, or eliminative theories that replace concepts…

Vibrational, spectroscopic, molecular docking and density functional theory studies on N-(5-aminopyridin-2-yl)acetamide

NASA Astrophysics Data System (ADS)

Asath, R. Mohamed; Rekha, T. N.; Premkumar, S.; Mathavan, T.; Benial, A. Milton Franklin

2016-12-01

Conformational analysis was carried out for N-(5-aminopyridin-2-yl)acetamide (APA) molecule. The most stable, optimized structure was predicted by the density functional theory calculations using the B3LYP functional with cc-pVQZ basis set. The optimized structural parameters and vibrational frequencies were calculated. The experimental and theoretical vibrational frequencies were assigned and compared. Ultraviolet-visible spectrum was simulated and validated experimentally. The molecular electrostatic potential surface was simulated. Frontier molecular orbitals and related molecular properties were computed, which reveals that the higher molecular reactivity and stability of the APA molecule and further density of states spectrum was simulated. The natural bond orbital analysis was also performed to confirm the bioactivity of the APA molecule. Antidiabetic activity was studied based on the molecular docking analysis and the APA molecule was identified that it can act as a good inhibitor against diabetic nephropathy.

Analysis of vibrational, structural, and electronic properties of rivastigmine by density functional theory

NASA Astrophysics Data System (ADS)

Prasad, O.; Sinha, L.; Misra, N.; Narayan, V.; Kumar, N.; Kumar, A.

2010-09-01

The present work deals with the structural, electronic, and vibrational analysis of rivastigmine. Rivastigmine, an antidementia medicament, is credited with significant therapeutic effects on the cognitive, functional, and behavioural problems that are commonly associated with Alzheimer’s dementia. For rivastigmine, a number of minimum energy conformations are possible. The geometry of twelve possible conformers has been analyzed and the most stable conformer was further optimized at a higher basis set. The electronic properties and vibrational frequencies were then calculated using a density functional theory at the B3LYP level with the 6-311+G(d, p) basis set. The different molecular surfaces have also been drawn to understand the activity of the molecule. A narrower frontier orbital energy gap in rivastigmine makes it softer and more reactive than water and dimethylfuran. The calculated value of the dipole moment is 2.58 debye.

Direct decarbonylation of furfural to furan: A density functional theory study on Pt-graphene

NASA Astrophysics Data System (ADS)

Fellah, Mehmet Ferdi

2017-05-01

The catalytic mechanism of direct decarbonylation of furfural to furan on Pt graphene surface has been investigated by means of density functional theory (DFT) calculations. The main catalytic mechanism proposed in this study has six steps such as furfural adsorption, dissociation of H from adsorbed furfural, dissociation of carbon monoxide (molecularly) from adsorbed complex, furan formation and desorption of products. It has been concluded that the rate determining step for direct decarbonylation of furfural to furan is furan formation step and global activation barrier for this catalytic system is 82 kJ/mol consisting of zero point energy and thermal energy corrections. Pt-graphene structure has an important role on the catalytic decarbonylation of furfural to furan without any other reactants. This accordingly points out that Pt doped graphene structure might be an encouraging catalyst for direct decarbonylation of furfural to furan molecule as a valuable chemical material.

Frustration Sculpts the Early Stages of Protein Folding.

PubMed

Di Silvio, Eva; Brunori, Maurizio; Gianni, Stefano

2015-09-07

The funneled energy landscape theory implies that protein structures are minimally frustrated. Yet, because of the divergent demands between folding and function, regions of frustrated patterns are present at the active site of proteins. To understand the effects of such local frustration in dictating the energy landscape of proteins, here we compare the folding mechanisms of the two alternative spliced forms of a PDZ domain (PDZ2 and PDZ2as) that share a nearly identical sequence and structure, while displaying different frustration patterns. The analysis, based on the kinetic characterization of a large number of site-directed mutants, reveals that although the late stages for folding are very robust and biased by native topology, the early stages are more malleable and dominated by local frustration. The results are briefly discussed in the context of the energy-landscape theory. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Lasting mantle scars lead to perennial plate tectonics.

PubMed

Heron, Philip J; Pysklywec, Russell N; Stephenson, Randell

2016-06-10

Mid-ocean ridges, transform faults, subduction and continental collisions form the conventional theory of plate tectonics to explain non-rigid behaviour at plate boundaries. However, the theory does not explain directly the processes involved in intraplate deformation and seismicity. Recently, damage structures in the lithosphere have been linked to the origin of plate tectonics. Despite seismological imaging suggesting that inherited mantle lithosphere heterogeneities are ubiquitous, their plate tectonic role is rarely considered. Here we show that deep lithospheric anomalies can dominate shallow geological features in activating tectonics in plate interiors. In numerical experiments, we found that structures frozen into the mantle lithosphere through plate tectonic processes can behave as quasi-plate boundaries reactivated under far-field compressional forcing. Intraplate locations where proto-lithospheric plates have been scarred by earlier suturing could be regions where latent plate boundaries remain, and where plate tectonics processes are expressed as a 'perennial' phenomenon.

Lasting mantle scars lead to perennial plate tectonics

PubMed Central

Heron, Philip J.; Pysklywec, Russell N.; Stephenson, Randell

2016-01-01

Mid-ocean ridges, transform faults, subduction and continental collisions form the conventional theory of plate tectonics to explain non-rigid behaviour at plate boundaries. However, the theory does not explain directly the processes involved in intraplate deformation and seismicity. Recently, damage structures in the lithosphere have been linked to the origin of plate tectonics. Despite seismological imaging suggesting that inherited mantle lithosphere heterogeneities are ubiquitous, their plate tectonic role is rarely considered. Here we show that deep lithospheric anomalies can dominate shallow geological features in activating tectonics in plate interiors. In numerical experiments, we found that structures frozen into the mantle lithosphere through plate tectonic processes can behave as quasi-plate boundaries reactivated under far-field compressional forcing. Intraplate locations where proto-lithospheric plates have been scarred by earlier suturing could be regions where latent plate boundaries remain, and where plate tectonics processes are expressed as a ‘perennial' phenomenon. PMID:27282541

Mechanics of fold-and-thrust belts and accretionary wedges Cohesive Coulomb theory

NASA Technical Reports Server (NTRS)

Dahlen, F. A.; Suppe, J.; Davis, D.

1984-01-01

A self-consistent theory for the mechanics of thin-skinned accretionary Coulomb wedges is developed and applied to the active fold-and-thrust belt of western Taiwan. The state of stress everywhere within a critical wedge is determined by solving the static equilibrium equations subject to the appropriate boundary conditions. The influence of wedge cohesion, which gives rise to a concave curvature of the critical topographic surface and affects the orientation of the principal stresses and Coulomb fracture within the wedge, is considered. The shape of the topographic surface and the angles at which thrust faults step up from the basal decollement in the Taiwanese belt is analyzed taking into account the extensive structural and fluid-pressure data available there. It is concluded that the gross geometry and structure of the Taiwan wedge are consistent with normal laboratory frictional and fracture strengths of sedimentary rocks.

Using Tutte polynomials to analyze the structure of the benzodiazepines

NASA Astrophysics Data System (ADS)

Cadavid Muñoz, Juan José

2014-05-01

Graph theory in general and Tutte polynomials in particular, are implemented for analyzing the chemical structure of the benzodiazepines. Similarity analysis are used with the Tutte polynomials for finding other molecules that are similar to the benzodiazepines and therefore that might show similar psycho-active actions for medical purpose, in order to evade the drawbacks associated to the benzodiazepines based medicine. For each type of benzodiazepines, Tutte polynomials are computed and some numeric characteristics are obtained, such as the number of spanning trees and the number of spanning forests. Computations are done using the computer algebra Maple's GraphTheory package. The obtained analytical results are of great importance in pharmaceutical engineering. As a future research line, the usage of the chemistry computational program named Spartan, will be used to extent and compare it with the obtained results from the Tutte polynomials of benzodiazepines.

Electronic Structure of pi Systems: Part II. The Unification of Huckel and Valence Bond Theories.

ERIC Educational Resources Information Center

Fox, Marye Anne; Matsen, F. A.

1985-01-01

Presents a new view of the electronic structure of pi systems that unifies molecular orbital and valence bond theories. Describes construction of electronic structure diagrams (central to this new view) which demonstrate how configuration interaction can improve qualitative predictions made from simple Huckel theory. (JN)

Governing board structure, business strategy, and performance of acute care hospitals: a contingency perspective.

PubMed Central

Young, G; Beekun, R I; Ginn, G O

1992-01-01

Contingency theory suggests that for a hospital governing board to be effective in taking on a more active role in strategic management, the board needs to be structured to complement the overall strategy of the organization. A survey study was conducted to examine the strategies of acute care hospitals as related to the structural characteristics of their governing boards. After controlling for organizational size and system membership, results indicated a significant relationship between the governing board structure of 109 acute care hospitals and their overall business strategy. Strategy also accounted for more of the variance in board structure than either organization size or system membership. Finally, the greater the match between board structure and hospital strategy, the stronger the hospitals' financial performance. PMID:1399656

Structure of a viscoplastic theory

NASA Technical Reports Server (NTRS)

Freed, Alan D.

1988-01-01

The general structure of a viscoplastic theory is developed from physical and thermodynamical considerations. The flow equation is of classical form. The dynamic recovery approach is shown to be superior to the hardening function approach for incorporating nonlinear strain hardening into the material response through the evolutionary equation for back stress. A novel approach for introducing isotropic strain hardening into the theory is presented, which results in a useful simplification. In particular, the limiting stress for the kinematic saturation of state (not the drag stress) is the chosen scalar-valued state variable. The resulting simplification is that there is no coupling between dynamic and thermal recovery terms in each evolutionary equation. The derived theory of viscoplasticity has the structure of a two-surface plasticity theory when the response is plasticlike, and the structure of a Bailey-Orowan creep theory when the response is creeplike.

Synthesis, molecular docking, DFT calculations and cytotoxicity activity of benzo[g]quinazoline derivatives in choline chloride-urea

NASA Astrophysics Data System (ADS)

Lakshmanan, Sivalingam; Govindaraj, Dharman; Ramalakshmi, Narayanan; Antony, S. Arul

2017-12-01

Green and highly efficient one-pot three component approach for the synthesis of benzo[g]quinazoline derivatives (6a-g) using Choline chloride-urea (DES). Synthesized compounds 6b and 6g showed the most potent biological activity against A549 lung cancer cell line. Docking simulation was performed to position compounds 6b and 6g showed the greater affinity for anaplastic lymphoma kinase (ALK) receptor. Quantum chemical studies were carried out on these compounds to understand the structural features essential for activity using DFT/6-31G level of theory.

Phase separation and emergent structures in an active nematic fluid.

PubMed

Putzig, Elias; Baskaran, Aparna

2014-10-01

We consider a phenomenological continuum theory for an active nematic fluid and show that there exists a universal, model-independent instability which renders the homogeneous nematic state unstable to order fluctuations. Using numerical and analytic tools we show that, in the vicinity of a critical point, this instability leads to a phase-separated state in which the ordered regions form bands in which the direction of nematic order is perpendicular to the direction of the density gradient. We argue that the underlying mechanism that leads to this phase separation is a universal feature of active fluids of different symmetries.

Delivery and Receipt of a Self-Determination-Theory-Based Extracurricular Physical Activity Intervention: Exploring Theoretical Fidelity in Action 3:30.

PubMed

Sebire, Simon J; Edwards, Mark J; Fox, Kenneth R; Davies, Ben; Banfield, Kathryn; Wood, Lesley; Jago, Russell

2016-08-01

The implementation, fidelity, and receipt of a self-determination-theory-based after-school physical activity intervention (Action 3:30) delivered by teaching assistants (TAs) was examined using a mixed-methods process evaluation. Physical activity motivation and need satisfaction were reported by 539 participants at baseline, the end of intervention, and 4-month follow-up. Pupil- and TA-reported autonomy-support and teaching efficacy were collected alongside interviews with 18 TAs and focus groups with 60 participants. Among intervention boys there were small increases in identified, introjected, and external motivation and no differences in need satisfaction. Among girls, intrinsic and identified motivation and autonomy and relatedness were lower in the intervention group. Qualitative evidence for fidelity was moderate, and boys reported greater need satisfaction than girls. TAs provided greater structure than involvement or autonomy-support and felt least efficacious when facing school-based challenges. The findings highlight the refinements needed to enhance theoretical fidelity and intervention effectiveness for boys and girls.

Theories of Impaired Consciousness in Epilepsy

PubMed Central

Yu, Lissa; Blumenfeld, Hal

2015-01-01

Although the precise mechanisms for control of consciousness are not fully understood, emerging data show that conscious information processing depends on the activation of certain networks in the brain and that the impairment of consciousness is related to abnormal activity in these systems. Epilepsy can lead to transient impairment of consciousness, providing a window into the mechanisms necessary for normal consciousness. Thus, despite differences in behavioral manifestations, cause, and electrophysiology, generalized tonic–clonic, absence, and partial seizures engage similar anatomical structures and pathways. We review prior concepts of impaired consciousness in epilepsy, focusing especially on temporal lobe complex partial seizures, which are a common and debilitating form of epileptic unconsciousness. We discuss a “network inhibition hypothesis” in which focal temporal lobe seizure activity disrupts normal cortical–subcortical interactions, leading to depressed neocortical function and impaired consciousness. This review of the major prior theories of impaired consciousness in epilepsy allows us to put more recent data into context and to reach a better understanding of the mechanisms important for normal consciousness. PMID:19351355

Theory of meiotic spindle assembly

NASA Astrophysics Data System (ADS)

Furthauer, Sebastian; Foster, Peter; Needleman, Daniel; Shelley, Michael

2016-11-01

The meiotic spindle is a biological structure that self assembles from the intracellular medium to separate chromosomes during meiosis. It consists of filamentous microtubule (MT) proteins that interact through the fluid in which they are suspended and via the associated molecules that orchestrate their behavior. We aim to understand how the interplay between fluid medium, MTs, and regulatory proteins allows this material to self-organize into the spindle's highly stereotyped shape. To this end we develop a continuum model that treats the spindle as an active liquid crystal with MT turnover. In this active material, molecular motors, such as dyneins which collect MT minus ends and kinesins which slide MTs past each other, generate active fluid and material stresses. Moreover nucleator proteins that are advected with and transported along MTs control the nucleation and depolymerization of MTs. This theory captures the growth process of meiotic spindles, their shapes, and the essential features of many perturbation experiments. It thus provides a framework to think about the physics of this complex biological suspension.

Being healthy: A Grounded Theory study of help seeking behaviour among Chinese elders living in the UK

PubMed Central

Liu, Zhenmi; Beaver, Kinta; Speed, Shaun

2014-01-01

The health of older people is a priority in many countries as the world's population ages. Attitudes towards help seeking behaviours in older people remain a largely unexplored field of research. This is particularly true for older minority groups where the place that they have migrated to presents both cultural and structural challenges. The UK, like other countries, has an increasingly aging Chinese population about who relatively little is known. This study used a qualitative grounded theory design following the approach of Glaser (1978). Qualitative data were collected using semi-structured interviews with 33 Chinese elders who were aged between 60 and 84, using purposive and theoretical sampling approaches. Data were analysed using the constant comparative method until data saturation occurred and a substantive theory was generated. “Being healthy” (the core category) with four interrelated categories: self-management, normalizing/minimizing, access to health services, and being cured form the theory. The theory was generated around the core explanations provided by participants and Chinese elders’ concerns about health issues they face in their daily life. We also present data about how they direct their health-related activities towards meeting their physical and psychological goals of being healthy. Their differential understanding of diseases and a lack of information about health services were potent predictors of non–help seeking and “self” rather than medical management of their illnesses. This study highlights the need for intervention and health support for Chinese elders. PMID:25361531

Being healthy: a grounded theory study of help seeking behaviour among Chinese elders living in the UK.

PubMed

Liu, Zhenmi; Beaver, Kinta; Speed, Shaun

2014-01-01

The health of older people is a priority in many countries as the world's population ages. Attitudes towards help seeking behaviours in older people remain a largely unexplored field of research. This is particularly true for older minority groups where the place that they have migrated to presents both cultural and structural challenges. The UK, like other countries, has an increasingly aging Chinese population about who relatively little is known. This study used a qualitative grounded theory design following the approach of Glaser (1978). Qualitative data were collected using semi-structured interviews with 33 Chinese elders who were aged between 60 and 84, using purposive and theoretical sampling approaches. Data were analysed using the constant comparative method until data saturation occurred and a substantive theory was generated. "Being healthy" (the core category) with four interrelated categories: self-management, normalizing/minimizing, access to health services, and being cured form the theory. The theory was generated around the core explanations provided by participants and Chinese elders' concerns about health issues they face in their daily life. We also present data about how they direct their health-related activities towards meeting their physical and psychological goals of being healthy. Their differential understanding of diseases and a lack of information about health services were potent predictors of non-help seeking and "self" rather than medical management of their illnesses. This study highlights the need for intervention and health support for Chinese elders.

ICAN Computer Code Adapted for Building Materials

NASA Technical Reports Server (NTRS)

Murthy, Pappu L. N.

1997-01-01

The NASA Lewis Research Center has been involved in developing composite micromechanics and macromechanics theories over the last three decades. These activities have resulted in several composite mechanics theories and structural analysis codes whose applications range from material behavior design and analysis to structural component response. One of these computer codes, the Integrated Composite Analyzer (ICAN), is designed primarily to address issues related to designing polymer matrix composites and predicting their properties - including hygral, thermal, and mechanical load effects. Recently, under a cost-sharing cooperative agreement with a Fortune 500 corporation, Master Builders Inc., ICAN was adapted to analyze building materials. The high costs and technical difficulties involved with the fabrication of continuous-fiber-reinforced composites sometimes limit their use. Particulate-reinforced composites can be thought of as a viable alternative. They are as easily processed to near-net shape as monolithic materials, yet have the improved stiffness, strength, and fracture toughness that is characteristic of continuous-fiber-reinforced composites. For example, particlereinforced metal-matrix composites show great potential for a variety of automotive applications, such as disk brake rotors, connecting rods, cylinder liners, and other hightemperature applications. Building materials, such as concrete, can be thought of as one of the oldest materials in this category of multiphase, particle-reinforced materials. The adaptation of ICAN to analyze particle-reinforced composite materials involved the development of new micromechanics-based theories. A derivative of the ICAN code, ICAN/PART, was developed and delivered to Master Builders Inc. as a part of the cooperative activity.

Theory and Applications of Solid-State NMR Spectroscopy to Biomembrane Structure and Dynamics

NASA Astrophysics Data System (ADS)

Xu, Xiaolin

Solid-state Nuclear Magnetic Resonance (NMR) is one of the premiere biophysical methods that can be applied for addressing the structure and dynamics of biomolecules, including proteins, lipids, and nucleic acids. It illustrates the general problem of determining the average biomolecular structure, including the motional mean-square amplitudes and rates of the fluctuations. Lineshape and relaxtion studies give us a view into the molecular properties under different environments. To help the understanding of NMR theory, both lineshape and relaxation experiments are conducted with hexamethylbezene (HMB). This chemical compound with a simple structure serves as a perfect test molecule. Because of its highly symmetric structure, its motions are not very difficult to understand. The results for HMB set benchmarks for other more complicated systems like membrane proteins. After accumulating a large data set on HMB, we also proceed to develop a completely new method of data analysis, which yields the spectral densities in a body-fixed frame revealing internal motions of the system. Among the possible applications of solid-state NMR spectroscopy, we study the light activation mechanism of visual rhodopsin in lipid membranes. As a prototype of G-protein-coupled receptors, which are a large class of membrane proteins, the cofactor isomerization is triggered by photon absorption, and the local structural change is then propagated to a large-scale conformational change of the protein. Facilitation of the binding of transducin then passes along the visual signal to downstream effector proteins like transducin. To study this process, we introduce 2H labels into the rhodopsin chromophore retinal and the C-terminal peptide of transducin to probe the local structure and dynamics of these two hotspots of the rhodopsin activation process. In addition to the examination of local sites with solid-state 2H NMR spectroscopy, wide angle X-ray scattering (WAXS) provides us the chance of looking at the overall conformational changes through difference scattering profiles. Although the resolution of this method is not as high as NMR spectroscopy, which gives information on atomic scale, the early activation probing is possible because of the short duration of the optical pump and X-ray probe lasers. We can thus visualize the energy dissipation process by observing and comparing the difference scattering profiles at different times after the light activation moments.

One Pot Selective Arylation of 2-Bromo-5-Chloro Thiophene; Molecular Structure Investigation via Density Functional Theory (DFT), X-ray Analysis, and Their Biological Activities.

PubMed

Rasool, Nasir; Kanwal, Aqsa; Rasheed, Tehmina; Ain, Quratulain; Mahmood, Tariq; Ayub, Khurshid; Zubair, Muhammad; Khan, Khalid Mohammed; Arshad, Muhammad Nadeem; M Asiri, Abdullah; Zia-Ul-Haq, Muhammad; Jaafar, Hawa Z E

2016-06-28

Synthesis of 2,5-bisarylthiophenes was accomplished by sequential Suzuki cross coupling reaction of 2-bromo-5-chloro thiophenes. Density functional theory (DFT) studies were carried out at the B3LYP/6-31G(d, p) level of theory to compare the geometric parameters of 2,5-bisarylthiophenes with those from X-ray diffraction results. The synthesized compounds are screened for in vitro bacteria scavenging abilities. At the concentration of 50 and 100 μg/mL, compounds 2b, 2c, 2d, 3c, and 3f with IC50-values of 51.4, 52.10, 58.0, 56.2, and 56.5 μg/mL respectively, were found most potent against E. coli. Among all the synthesized compounds 2a, 2d, 3c, and 3e with the least values of IC50 77, 76.26, 79.13 μg/mL respectively showed significant antioxidant activities. Almost all of the compounds showed good antibacterial activity against Escherichia coli, whereas 2-chloro-5-(4-methoxyphenyl) thiophene (2b) was found most active among all synthesized compound with an IC50 value of 51.4 μg/mL. All of the synthesized compounds were screened for nitric oxide scavenging activity as well. Frontier molecular orbitals (FMOs) and molecular electrostatic potentials of the target compounds were also studied theoretically to account for their relative reactivity.

Analysis of Smart Composite Structures Including Debonding

NASA Technical Reports Server (NTRS)

Chattopadhyay, Aditi; Seeley, Charles E.

1997-01-01

Smart composite structures with distributed sensors and actuators have the capability to actively respond to a changing environment while offering significant weight savings and additional passive controllability through ply tailoring. Piezoelectric sensing and actuation of composite laminates is the most promising concept due to the static and dynamic control capabilities. Essential to the implementation of these smart composites are the development of accurate and efficient modeling techniques and experimental validation. This research addresses each of these important topics. A refined higher order theory is developed to model composite structures with surface bonded or embedded piezoelectric transducers. These transducers are used as both sensors and actuators for closed loop control. The theory accurately captures the transverse shear deformation through the thickness of the smart composite laminate while satisfying stress free boundary conditions on the free surfaces. The theory is extended to include the effect of debonding at the actuator-laminate interface. The developed analytical model is implemented using the finite element method utilizing an induced strain approach for computational efficiency. This allows general laminate geometries and boundary conditions to be analyzed. The state space control equations are developed to allow flexibility in the design of the control system. Circuit concepts are also discussed. Static and dynamic results of smart composite structures, obtained using the higher order theory, are correlated with available analytical data. Comparisons, including debonded laminates, are also made with a general purpose finite element code and available experimental data. Overall, very good agreement is observed. Convergence of the finite element implementation of the higher order theory is shown with exact solutions. Additional results demonstrate the utility of the developed theory to study piezoelectric actuation of composite laminates with pre-existing debonding. Significant changes in the modes shapes and reductions in the control authority result due to partially debonded actuators. An experimental investigation addresses practical issues, such as circuit design and implementation, associated with piezoelectric sensing and actuation of composite laminates. Composite specimens with piezoelectric transducers were designed, constructed and tested to validate the higher order theory. These specimens were tested with various stacking sequences, debonding lengths and gains for both open and closed loop cases. Frequency changes of 15% and damping on the order of more than 20% of critical damping, via closed loop control, was achieved. Correlation with the higher order theory is very good. Debonding is shown to adversely affect the open and closed loop frequencies, damping ratios, settling time and control authority.

Temporal self-regulation theory: a neurobiologically informed model for physical activity behavior

PubMed Central

Hall, Peter A.; Fong, Geoffrey T.

2015-01-01

Dominant explanatory models for physical activity behavior are limited by the exclusion of several important components, including temporal dynamics, ecological forces, and neurobiological factors. The latter may be a critical omission, given the relevance of several aspects of cognitive function for the self-regulatory processes that are likely required for consistent implementation of physical activity behavior in everyday life. This narrative review introduces temporal self-regulation theory (TST; Hall and Fong, 2007, 2013) as a new explanatory model for physical activity behavior. Important features of the model include consideration of the default status of the physical activity behavior, as well as the disproportionate influence of temporally proximal behavioral contingencies. Most importantly, the TST model proposes positive feedback loops linking executive function (EF) and the performance of physical activity behavior. Specifically, those with relatively stronger executive control (and optimized brain structures supporting it, such as the dorsolateral prefrontal cortex (PFC)) are able to implement physical activity with more consistency than others, which in turn serves to strengthen the executive control network itself. The TST model has the potential to explain everyday variants of incidental physical activity, sport-related excellence via capacity for deliberate practice, and variability in the propensity to schedule and implement exercise routines. PMID:25859196

A short review of theoretical and empirical models for characterization of optical materials doped with the transition metal and rare earth ions

NASA Astrophysics Data System (ADS)

Su, P.; Ma, C.-G.; Brik, M. G.; Srivastava, A. M.

2018-05-01

In this paper, a brief retrospective review of the main developments in crystal field theory is provided. We have examined how different crystal field models are applied to solve the problems that arise in the spectroscopy of optically active ions. Attention is focused on the joint application of crystal field and density functional theory (DFT) based models, which takes advantages of strong features of both individual approaches and allows for obtaining a complementary picture of the electronic properties of a doped crystal with impurity energy levels superimposed onto the host band structure.

Graph Structure Theory: Proceedings of a Joint Summer Research Conference on Graph Minors Held June 22 to July 5, 1991, at the University of Washington, Seattle. Contemporary Mathematics 147

DTIC Science & Technology

1991-01-01

aspects of classical field theory, 1992 131 L A. Bokut’, Yu. L Ershov, and A. I. Kostrikin, Editors, Proceedings of the International Conference on Algebra...should be addressed to the Manager of Editorial Services , American Mathematical Society, P.O. Box 6248, Providence, Rhode Island 02940-6248. The...dominant edges in T, and b(T) as the number of dominant edges not in T, for the fixed enumeration U. In [2] a(T) is called the " internal activity" and b(T

The theory of constructed emotion: an active inference account of interoception and categorization

PubMed Central

2017-01-01

Abstract The science of emotion has been using folk psychology categories derived from philosophy to search for the brain basis of emotion. The last two decades of neuroscience research have brought us to the brink of a paradigm shift in understanding the workings of the brain, however, setting the stage to revolutionize our understanding of what emotions are and how they work. In this article, we begin with the structure and function of the brain, and from there deduce what the biological basis of emotions might be. The answer is a brain-based, computational account called the theory of constructed emotion. PMID:27798257

Curved Thermopiezoelectric Shell Structures Modeled by Finite Element Analysis

NASA Technical Reports Server (NTRS)

Lee, Ho-Jun

2000-01-01

"Smart" structures composed of piezoelectric materials may significantly improve the performance of aeropropulsion systems through a variety of vibration, noise, and shape-control applications. The development of analytical models for piezoelectric smart structures is an ongoing, in-house activity at the NASA Glenn Research Center at Lewis Field focused toward the experimental characterization of these materials. Research efforts have been directed toward developing analytical models that account for the coupled mechanical, electrical, and thermal response of piezoelectric composite materials. Current work revolves around implementing thermal effects into a curvilinear-shell finite element code. This enhances capabilities to analyze curved structures and to account for coupling effects arising from thermal effects and the curved geometry. The current analytical model implements a unique mixed multi-field laminate theory to improve computational efficiency without sacrificing accuracy. The mechanics can model both the sensory and active behavior of piezoelectric composite shell structures. Finite element equations are being implemented for an eight-node curvilinear shell element, and numerical studies are being conducted to demonstrate capabilities to model the response of curved piezoelectric composite structures (see the figure).

Using social bonding theory to examine 'recovery' in a forensic mental health hospital: A qualitative study.

PubMed

Nijdam-Jones, Alicia; Livingston, James D; Verdun-Jones, Simon; Brink, Johann

2015-07-01

For people living with mental illness, recovery involves learning to overcome and manage their symptoms and striving to live fulfilling lives. The literature on achieving recovery emphasises the importance of social connections and positive role models. Hirschi's social bonding theory posits that an individual's attachment to others, belief in social norms, and their commitment and involvement in conventional activities are the major contributors to normalising social behaviour. The aim of this study is to understand the qualities of service identified by patients in a forensic hospital as being important and meaningful to recovery. Semi-structured interviews with 30 inpatients in a forensic mental health hospital in British Columbia, Canada, were audio recorded, and the transcriptions were analysed using thematic analysis. Five themes emerged: involvement in programmes, belief in rules and social norms, attachment to supportive individuals, commitment to work-related activities and concern about indeterminacy of stay. The first four themes map closely onto Hirschi's criminologically derived social bonding theory; however, indeterminacy of stay also arose as a common theme. In addition, the theory was too simple in its separation of elements; our data suggested the complex integration of themes. Our findings may be useful for informing evaluation of forensic mental health services. Copyright © 2014 John Wiley & Sons, Ltd.

A slewing control experiment for flexible structures

NASA Technical Reports Server (NTRS)

Juang, J.-N.; Horta, L. G.; Robertshaw, H. H.

1985-01-01

A hardware set-up has been developed to study slewing control for flexible structures including a steel beam and a solar panel. The linear optimal terminal control law is used to design active controllers which are implemented in an analog computer. The objective of this experiment is to demonstrate and verify the dynamics and optimal terminal control laws as applied to flexible structures for large angle maneuver. Actuation is provided by an electric motor while sensing is given by strain gages and angle potentiometer. Experimental measurements are compared with analytical predictions in terms of modal parameters of the system stability matrix and sufficient agreement is achieved to validate the theory.

The importance of psychological and social factors in influencing the uptake and maintenance of physical activity after stroke: a structured review of the empirical literature.

PubMed

Morris, Jacqui; Oliver, Tracey; Kroll, Thilo; Macgillivray, Steve

2012-01-01

Background. People with stroke are not maintaining adequate engagement in physical activity (PA) for health and functional benefit. This paper sought to describe any psychological and social factors that may influence physical activity engagement after stroke. Methods. A structured literature review of studies indexed in MEDLINE, CinAHL, P&BSC, and PsycINFO using search terms relevant to stroke, physical disabilities, and PA. Publications reporting empirical findings (quantitative or qualitative) regarding psychological and/or social factors were included. Results. Twenty studies from 19 publications (9 surveys, 1 RCT, and 10 qualitative studies) were included. Seventeen studies reported findings pertinent to psychological factors and fourteen findings pertinent to social factors. Conclusion. Self-efficacy, physical activity beliefs, and social support appear particularly relevant to physical activity behaviour after stroke and should be included in theoretically based physical interventions. The Transtheoretical Model and the Theory of Planned Behaviour are candidate behavioural models that may support intervention development.

The geometrical structure of quantum theory as a natural generalization of information geometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reginatto, Marcel

2015-01-13

Quantum mechanics has a rich geometrical structure which allows for a geometrical formulation of the theory. This formalism was introduced by Kibble and later developed by a number of other authors. The usual approach has been to start from the standard description of quantum mechanics and identify the relevant geometrical features that can be used for the reformulation of the theory. Here this procedure is inverted: the geometrical structure of quantum theory is derived from information geometry, a geometrical structure that may be considered more fundamental, and the Hilbert space of the standard formulation of quantum mechanics is constructed usingmore » geometrical quantities. This suggests that quantum theory has its roots in information geometry.« less

Evaluation of structure-reactivity descriptors and biological activity spectra of 4-(6-methoxy-2-naphthyl)-2-butanone using spectroscopic techniques

NASA Astrophysics Data System (ADS)

Agrawal, Megha; Deval, Vipin; Gupta, Archana; Sangala, Bagvanth Reddy; Prabhu, S. S.

2016-10-01

The structure and several spectroscopic features along with reactivity parameters of the compound 4-(6-methoxy-2-naphthyl)-2-butanone (Nabumetone) have been studied using experimental techniques and tools derived from quantum chemical calculations. Structure optimization is followed by force field calculations based on density functional theory (DFT) at the B3LYP/6-311++G(d,p) level of theory. The vibrational spectra have been interpreted with the aid of normal coordinate analysis. UV-visible spectrum and the effect of solvent have been discussed. The electronic properties such as HOMO and LUMO energies have been determined by TD-DFT approach. In order to understand various aspects of pharmacological sciences several new chemical reactivity descriptors - chemical potential, global hardness and electrophilicity have been evaluated. Local reactivity descriptors - Fukui functions and local softnesses have also been calculated to find out the reactive sites within molecule. Aqueous solubility and lipophilicity have been calculated which are crucial for estimating transport properties of organic molecules in drug development. Estimation of biological effects, toxic/side effects has been made on the basis of prediction of activity spectra for substances (PASS) prediction results and their analysis by Pharma Expert software. Using the THz-TDS technique, the frequency-dependent absorptions of NBM have been measured in the frequency range up to 3 THz.

Raman Spectral Signatures as Conformational Probes of Biomolecules

NASA Astrophysics Data System (ADS)

Golan, Amir; Mayorkas, Nitzan; Rosenwaks, Salman; Bar, Ilana

2009-06-01

A first application of ionization-loss stimulated Raman spectroscopy (ILSRS) for monitoring the spectral features of four conformers of a gas phase neurotransmitter (2-phenylethylamine) is reported. The Raman spectra of the conformers show bands that uniquely identify the conformational structure of the molecule and are well matched by density functional theory calculations. The measurement of spectral signatures by ILSRS in an extended spectral range, with a relatively convenient laser source, is extremely important, allowing enhanced accessibility to intra- and inter-molecular forces, which are significant in biological structure and activity.

Raman Spectral Signatures as Conformational Probes of Biomolecules

NASA Astrophysics Data System (ADS)

Bar, Ilana; Golan, Amir; Mayorkas, Nitzan; Rosenwaks, Salman

2009-03-01

A first application of ionization-loss stimulated Raman spectroscopy (ILSRS) monitoring the spectral features of four conformers of a gas phase neurotransmitter (2-phenylethylamine) is reported. The Raman spectra of the conformers show bands that uniquely identify the conformational structure of the molecule and are well matched by density functional theory calculations. The measurement of spectral signatures by ILSRS in an extended spectral range, with a relatively convenient laser source, is extremely important, allowing enhanced accessibility to intra- and inter-molecular forces, which are significant in biological structure and activity.

Raman spectral signatures as conformational probes of gas phase flexible molecules

NASA Astrophysics Data System (ADS)

Golan, Amir; Mayorkas, Nitzan; Rosenwaks, Salman; Bar, Ilana

2009-07-01

A novel application of ionization-loss stimulated Raman spectroscopy (ILSRS) for monitoring the spectral features of four conformers of a gas phase flexible molecule is reported. The Raman spectral signatures of four conformers of 2-phenylethylamine are well matched by the results of density functional theory calculations, showing bands uniquely identifying the structures. The measurement of spectral signatures by ILSRS in an extended spectral range, with a conventional laser source, is instrumental in facilitating the unraveling of intra- and intermolecular interactions that are significant in biological structure and activity.

Active monitoring as cognitive control of grinders design

NASA Astrophysics Data System (ADS)

Flizikowski, Jozef B.; Mrozinski, Adam; Tomporowski, Andrzej

2017-03-01

A general monitoring methodology applicable to plastics recyclates grinding processes development for energy engineering, has been presented in this work. The method includes two beings: mathematical aiding an invention and working of a novelty. The common set is composed of characteristics, structure, relationships of knowledge about states and transformations, effectiveness and progress of the devices and machinery engineering, e.g. breaking up in the energy-materials recycling process. This innovations theory is identified by the valuation, estimation, testing and creative archiving the elaborated character and structure of the invention and grinders construction development.

The Structure and Dynamics of the Solar Corona and Inner Heliosphere

NASA Technical Reports Server (NTRS)

Mikic, Zoran; Grebowsky, J. (Technical Monitor)

2002-01-01

This report covers technical progress during the fourth quarter of the second year of NASA Sun-Earth Connections Theory Program (SECTP) contract "The Structure and Dynamics of the Solar Corona and Inner Heliosphere," NAS5-99188, between NASA and Science Applications International Corporation (SAIC), and covers the period May 16, 2001 to August 15, 2001. Under this contract SAIC and the University of California, Irvine (UCI) have conducted research into theoretical modeling of active regions, the solar corona, and the inner heliosphere, using the MHD (magnetohydrodynamic) model.

Priming and Constraints It Places on Theories of Memory and Retrieval.

ERIC Educational Resources Information Center

McNamara, Timothy P.

1992-01-01

Results of investigations into associative priming are summarized and the relative strengths of spreading activation and nonspreading activation theories of priming are assessed. The explanatory power of spreading-activation theories is at least as great as that of nonspreading-activation theories. (SLD)

Serving the Strategic Reader: Cognitive Reading Theory and Its Implications for the Teaching of Writing.

ERIC Educational Resources Information Center

Grow, Gerald

A literature review traced a major theoretical shift in the understanding of how people read--from the passive reader who receives and decodes information to the strategic reader who actively chooses what, when, and how to read, reads interpretively, and interprets a text (such as a newspaper article) as an organized structure. The result is a…

The evolving role of science in wilderness to our understanding of ecosystems and landscapes

Treesearch

Norman L. Christensen

2000-01-01

Research in wilderness areas (areas with minimal human activity and of large spatial extent) formed the foundation for ecological models and theories that continue to shape our understanding how ecosystems change through time, how ecological communities are structured and how ecosystems function. By the middle of this century, large expanses of wilderness had become...

In Search of a Unified Theory of Biological Organization: What Does the Motor System of a Sea Slug Tell Us About Human Motor Integration?

DTIC Science & Technology

1992-04-07

integrated activity of large numbers of neurons might arise from interactions occurring localy between indi- vidual neurons. Thanks to the work of Rene ... Descartes and Euclid wouid like us to believe. the possibility of high-dimensiona space. of noniinearities. and of the dialectic be- tween structure

The Structure and Dynamics of the Solar Corona and Inner Heliosphere-First Quarter First Year Progress Report

NASA Technical Reports Server (NTRS)

Mikic, Zoran; Grebowsky, J. (Technical Monitor)

2000-01-01

This report details progress during the first quarter of the first year of our Sun-Earth Connections Theory Program (SECTP) contract. Science Applications International Corporation (SAIC) and the University of California, Irvine (UCI) have conducted research into theoretical modeling of active regions, the solar corona, and the inner heliosphere, using the MHD model.

A situation-specific theory of Midlife Women's Attitudes Toward Physical Activity (MAPA).

PubMed

Im, Eun-Ok; Stuifbergen, Alexa K; Walker, Lorraine

2010-01-01

This paper presents a situation specific theory-the Midlife Women's Attitudes Toward Physical Activity (MAPA) theory-that explains how women's attitudes toward physical activity influence their participation in physical activity. Using the integrative approach of Im, the theory was developed based on the Attitude, Social Influence, and Self Efficacy Model; a review of the related literature; and a study of women's attitudes toward physical activity. As a situation-specific theory, the MAPA theory can be linked easily to nursing practice and research projects related to physical activity in midlife women, especially interventions aimed at increasing midlife women's participation in physical activity. Copyright 2010 Mosby, Inc. All rights reserved.

Why patients may not exercise their choice when referred for hospital care. An exploratory study based on interviews with patients.

PubMed

Victoor, Aafke; Delnoij, Diana; Friele, Roland; Rademakers, Jany

2016-06-01

Various north-western European health-care systems encourage patients to make an active choice of health-care provider. This study explores, qualitatively, patients' hospital selection processes and provides insight into the reasons why patients do or do not make active choices. Semi-structured individual interviews were conducted with 142 patients in two departments of three Dutch hospitals. Interviews were recorded, transcribed and analysed in accordance with the grounded theory approach. Three levels of choice activation were identified - passive, semi-active and active. The majority of the patients, however, visited the default hospital without having used quality information or considered alternatives. Various factors relating to patient, provider and health-care system characteristics were identified that influenced patients' level of choice activation. On the whole, the patients interviewed could be classified into five types with regard to how they chose, or 'ended up at' a hospital. These types varied from patients who did not have a choice to patients who made an active choice. A large variation exists in the way patients choose a hospital. However, most patients tend to visit the default without being concerned about choice. Generally, they do not see any reason to choose another hospital. In addition, barriers exist to making choices. The idea of a patient who actively makes a choice originates from neoclassical microeconomic theory. However, policy makers may try in vain to bring principles originating from this theory into health care. Even so, patients do value the opportunity of attending 'their' own hospital. © 2014 The Authors Health Expectations Published by John Wiley & Sons Ltd.

Active constrained layer damping treatments for shell structures: a deep-shell theory, some intuitive results, and an energy analysis

NASA Astrophysics Data System (ADS)

Shen, I. Y.

1997-02-01

This paper studies vibration control of a shell structure through use of an active constrained layer (ACL) damping treatment. A deep-shell theory that assumes arbitrary Lamé parameters 0964-1726/6/1/011/img1 and 0964-1726/6/1/011/img2 is first developed. Application of Hamilton's principle leads to the governing Love equations, the charge equation of electrostatics, and the associated boundary conditions. The Love equations and boundary conditions imply that the control action of the ACL for shell treatments consists of two components: free-end boundary actuation and membrane actuation. The free-end boundary actuation is identical to that of beam and plate ACL treatments, while the membrane actuation is unique to shell treatments as a result of the curvatures of the shells. In particular, the membrane actuation may reinforce or counteract the boundary actuation, depending on the location of the ACL treatment. Finally, an energy analysis is developed to determine the proper control law that guarantees the stability of ACL shell treatments. Moreover, the energy analysis results in a simple rule predicting whether or not the membrane actuation reinforces the boundary actuation.

Structural and spectroscopic analysis of indole alkaloids: Molecular docking and DFT approach

NASA Astrophysics Data System (ADS)

Singh, Harshita; Singh, Swapnil; Agarwal, Parag; Tandon, Poonam; Erande, Rohan D.; Dethe, Dattatraya H.

2018-02-01

In the present study, a combined theoretical and experimental approach is used to study the structural properties as well as the activity of isoborreverine. Additionally, the results are compared with the previously reported dimethyisoberrevrine. FT‒Raman and FT‒IR spectra were recorded in the solid phase and interpreted in terms of potential energy distribution. Good consistency was found between calculated and observed spectra. Moreover, 1H and 13C NMR spectra were recorded and compared with calculated results that were nicely matched. The time-dependent density functional theory is used to find the various electronic transitions and their nature within the molecule. Additionally, the chemical reactivity parameters of isoborreverine have been calculated. The inhibitory activity was analyzed by the comparison of binding energy and binding mode of interaction of isoborreverine and dimethylisoborreverine with the anti-P-glycoprotein. The results indicate that isoborreverine and dimethylisoborreverine have good affinity to anti-P-glycoprotein, and may interact with the catalytic site of the enzyme. Furthermore, the role of Csbnd H … N intra-molecular hydrogen bond in the stability of the molecule is investigated on the basis of the topological properties of AIM theory and NBO analysis.

Melatonin charge transfer complex with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone: Molecular structure, DFT studies, thermal analyses, evaluation of biological activity and utility for determination of melatonin in pure and dosage forms

NASA Astrophysics Data System (ADS)

Mohamed, Gehad G.; Hamed, Maher M.; Zaki, Nadia G.; Abdou, Mohamed M.; Mohamed, Marwa El-Badry; Abdallah, Abanoub Mosaad

2017-07-01

A simple, accurate and fast spectrophotometric method for the quantitative determination of melatonin (ML) drug in its pure and pharmaceutical forms was developed based on the formation of its charge transfer complex with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) as an electron acceptor. The different conditions for this method were optimized accurately. The Lambert-Beer's law was found to be valid over the concentration range of 4-100 μg mL- 1 ML. The solid form of the CT complex was structurally characterized by means of different spectral methods. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations were carried out. The different quantum chemical parameters of the CT complex were calculated. Thermal properties of the CT complex and its kinetic thermodynamic parameters were studied, as well as its antimicrobial and antifungal activities were investigated. Molecular docking studies were performed to predict the binding modes of the CT complex components towards E. coli bacterial RNA and the receptor of breast cancer mutant oxidoreductase.

Melatonin charge transfer complex with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone: Molecular structure, DFT studies, thermal analyses, evaluation of biological activity and utility for determination of melatonin in pure and dosage forms.

PubMed

Mohamed, Gehad G; Hamed, Maher M; Zaki, Nadia G; Abdou, Mohamed M; Mohamed, Marwa El-Badry; Abdallah, Abanoub Mosaad

2017-07-05

A simple, accurate and fast spectrophotometric method for the quantitative determination of melatonin (ML) drug in its pure and pharmaceutical forms was developed based on the formation of its charge transfer complex with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) as an electron acceptor. The different conditions for this method were optimized accurately. The Lambert-Beer's law was found to be valid over the concentration range of 4-100μgmL -1 ML. The solid form of the CT complex was structurally characterized by means of different spectral methods. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations were carried out. The different quantum chemical parameters of the CT complex were calculated. Thermal properties of the CT complex and its kinetic thermodynamic parameters were studied, as well as its antimicrobial and antifungal activities were investigated. Molecular docking studies were performed to predict the binding modes of the CT complex components towards E. coli bacterial RNA and the receptor of breast cancer mutant oxidoreductase. Copyright © 2017 Elsevier B.V. All rights reserved.

A model of VDAC structural rearrangement in the presence of a salt activity gradient

NASA Astrophysics Data System (ADS)

Levadny, Victor; Colombini, Marco; Aguilella, Vicente M.

2001-11-01

We have considered the structural transformations of a voltage dependent anion-selective channel (VDAC) known as `gating'. We analysed the redistribution of VDAC among its states. The difference in electrostatic energy between the trans-closed and cis-closed states of VDAC is shown to be the cause of changes in the voltage dependence of the gating in the presence of a salt activity gradient. The asymmetry in the voltage dependence of the open probability about zero millivolts was connected with the apparent location of the voltage sensor. The theory describes the experimental data satisfactorily and explains the nature of the shift of the probability curve as well as the differences found in the asymmetry of the curve for different salts.

Metal-coated magnetic nanoparticles in an optically active medium: A nonreciprocal metamaterial

NASA Astrophysics Data System (ADS)

Christofi, Aristi; Stefanou, Nikolaos

2018-03-01

We report on the optical response of a nonreciprocal bianisotropic metamaterial, consisting of spherical, metal-coated magnetic nanoparticles embedded in an optically active medium, thus combining gyrotropy, plasmonic resonances, and chirality in a versatile design. The corresponding effective medium is deduced by an appropriate two-step generalized Maxwell-Garnett homogenization scheme. The associated photonic band structure and transmission spectra are obtained through a six-vector formulation of Maxwell equations, which provides an efficient framework for general bianisotropic structures going beyond existing approaches that involve cumbersome nonlinear eigenvalue problems. Our results, analyzed and discussed in the light of group theory, provide evidence that the proposed metamaterial exhibits some remarkable frequency-tunable properties, such as strong, plasmon-enhanced nonreciprocal polarization azimuth rotation and magnetochiral dichroism.

QSAR, DFT and quantum chemical studies on the inhibition potentials of some carbozones for the corrosion of mild steel in HCl.

PubMed

Eddy, Nnabuk O; Ita, Benedict I

2011-02-01

Experimental aspects of the inhibition of the corrosion of mild steel in HCl solutions by some carbozones were studied using gravimetric, thermometric and gasometric methods, while a theoretical study was carried out using density functional theory, a quantitative structure-activity relation, and quantum chemical principles. The results obtained indicated that the studied carbozones are good adsorption inhibitors for the corrosion of mild steel in HCl. The inhibition efficiencies of the studied carbozones were found to increase with increasing concentration of the respective inhibitor. A strong correlation was found between the average inhibition efficiency and some quantum chemical parameters, and also between the experimental and theoretical inhibition efficiencies (obtained from the quantitative structure-activity relation).

The complex behavior of the Pd 7 cluster supported on TiO 2 (110) during CO oxidation: adsorbate-driven promoting effect

DOE PAGES

An, Wei; Liu, Ping

2016-09-07

When using the TiO 2(110)-supported Pd7 cluster as a model catalyst, we identified the dynamics of supported metal nanoparticles using density functional theory calculations, at the sub-nanometer scale and under reactive environments. Increasing the CO coverage can induce a structural transformation from Pd 7-3D/TiO 2(110) at low coverage to Pd 7-2D/TiO 2(110) at the saturation coverage wherein CO saturation-driven Pd7-2D/TiO 2(110) structure displays superior CO oxidation activity at the interfacial sites, which are highly active for catalyzing O 2 dissociation and CO oxidation via bifunctional synergy.

Structural Synaptic Plasticity Has High Memory Capacity and Can Explain Graded Amnesia, Catastrophic Forgetting, and the Spacing Effect

PubMed Central

Knoblauch, Andreas; Körner, Edgar; Körner, Ursula; Sommer, Friedrich T.

2014-01-01

Although already William James and, more explicitly, Donald Hebb's theory of cell assemblies have suggested that activity-dependent rewiring of neuronal networks is the substrate of learning and memory, over the last six decades most theoretical work on memory has focused on plasticity of existing synapses in prewired networks. Research in the last decade has emphasized that structural modification of synaptic connectivity is common in the adult brain and tightly correlated with learning and memory. Here we present a parsimonious computational model for learning by structural plasticity. The basic modeling units are “potential synapses” defined as locations in the network where synapses can potentially grow to connect two neurons. This model generalizes well-known previous models for associative learning based on weight plasticity. Therefore, existing theory can be applied to analyze how many memories and how much information structural plasticity can store in a synapse. Surprisingly, we find that structural plasticity largely outperforms weight plasticity and can achieve a much higher storage capacity per synapse. The effect of structural plasticity on the structure of sparsely connected networks is quite intuitive: Structural plasticity increases the “effectual network connectivity”, that is, the network wiring that specifically supports storage and recall of the memories. Further, this model of structural plasticity produces gradients of effectual connectivity in the course of learning, thereby explaining various cognitive phenomena including graded amnesia, catastrophic forgetting, and the spacing effect. PMID:24858841

Statistical theory of combinatorial libraries of folding proteins: energetic discrimination of a target structure.

PubMed

Zou, J; Saven, J G

2000-02-11

A self-consistent theory is presented that can be used to estimate the number and composition of sequences satisfying a predetermined set of constraints. The theory is formulated so as to examine the features of sequences having a particular value of Delta=E(f)-(u), where E(f) is the energy of sequences when in a target structure and (u) is an average energy of non-target structures. The theory yields the probabilities w(i)(alpha) that each position i in the sequence is occupied by a particular monomer type alpha. The theory is applied to a simple lattice model of proteins. Excellent agreement is observed between the theory and the results of exact enumerations. The theory provides a quantitative framework for the design and interpretation of combinatorial experiments involving proteins, where a library of amino acid sequences is searched for sequences that fold to a desired structure. Copyright 2000 Academic Press.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

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

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

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

DOE PAGES

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

2016-02-03

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

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

PubMed

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

2016-03-02

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

Theory of activated penetrant diffusion in viscous fluids and colloidal suspensions

NASA Astrophysics Data System (ADS)

Zhang, Rui; Schweizer, Kenneth S.

2015-10-01

We heuristically formulate a microscopic, force level, self-consistent nonlinear Langevin equation theory for activated barrier hopping and non-hydrodynamic diffusion of a hard sphere penetrant in very dense hard sphere fluid matrices. Penetrant dynamics is controlled by a rich competition between force relaxation due to penetrant self-motion and collective matrix structural (alpha) relaxation. In the absence of penetrant-matrix attraction, three activated dynamical regimes are predicted as a function of penetrant-matrix size ratio which are physically distinguished by penetrant jump distance and the nature of matrix motion required to facilitate its hopping. The penetrant diffusion constant decreases the fastest with size ratio for relatively small penetrants where the matrix effectively acts as a vibrating amorphous solid. Increasing penetrant-matrix attraction strength reduces penetrant diffusivity due to physical bonding. For size ratios approaching unity, a distinct dynamical regime emerges associated with strong slaving of penetrant hopping to matrix structural relaxation. A crossover regime at intermediate penetrant-matrix size ratio connects the two limiting behaviors for hard penetrants, but essentially disappears if there are strong attractions with the matrix. Activated penetrant diffusivity decreases strongly with matrix volume fraction in a manner that intensifies as the size ratio increases. We propose and implement a quasi-universal approach for activated diffusion of a rigid atomic/molecular penetrant in a supercooled liquid based on a mapping between the hard sphere system and thermal liquids. Calculations for specific systems agree reasonably well with experiments over a wide range of temperature, covering more than 10 orders of magnitude of variation of the penetrant diffusion constant.

Theory of activated penetrant diffusion in viscous fluids and colloidal suspensions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Rui; Schweizer, Kenneth S., E-mail: kschweiz@illinois.edu

2015-10-14

We heuristically formulate a microscopic, force level, self-consistent nonlinear Langevin equation theory for activated barrier hopping and non-hydrodynamic diffusion of a hard sphere penetrant in very dense hard sphere fluid matrices. Penetrant dynamics is controlled by a rich competition between force relaxation due to penetrant self-motion and collective matrix structural (alpha) relaxation. In the absence of penetrant-matrix attraction, three activated dynamical regimes are predicted as a function of penetrant-matrix size ratio which are physically distinguished by penetrant jump distance and the nature of matrix motion required to facilitate its hopping. The penetrant diffusion constant decreases the fastest with size ratiomore » for relatively small penetrants where the matrix effectively acts as a vibrating amorphous solid. Increasing penetrant-matrix attraction strength reduces penetrant diffusivity due to physical bonding. For size ratios approaching unity, a distinct dynamical regime emerges associated with strong slaving of penetrant hopping to matrix structural relaxation. A crossover regime at intermediate penetrant-matrix size ratio connects the two limiting behaviors for hard penetrants, but essentially disappears if there are strong attractions with the matrix. Activated penetrant diffusivity decreases strongly with matrix volume fraction in a manner that intensifies as the size ratio increases. We propose and implement a quasi-universal approach for activated diffusion of a rigid atomic/molecular penetrant in a supercooled liquid based on a mapping between the hard sphere system and thermal liquids. Calculations for specific systems agree reasonably well with experiments over a wide range of temperature, covering more than 10 orders of magnitude of variation of the penetrant diffusion constant.« less

Vibrational signatures in the THz spectrum of 1,3-DNB: A first-principles and experimental study

NASA Astrophysics Data System (ADS)

Ahmed, Towfiq; Azad, Abul K.; Chellappa, Raja; Higginbotham-Duque, Amanda; Dattelbaum, Dana M.; Zhu, Jian-Xin; Moore, David; Graf, Matthias J.

2016-05-01

Understanding the fundamental processes of light-matter interaction is important for detection of explosives and other energetic materials, which are active in the infrared and terahertz (THz) region. We report a comprehensive study on electronic and vibrational lattice properties of structurally similar 1,3-dinitrobenzene (1,3-DNB) crystals through first-principles electronic structure calculations and THz spectroscopy measurements on polycrystalline samples. Starting from reported x-ray crystal structures, we use density-functional theory (DFT) with periodic boundary conditions to optimize the structures and perform linear response calculations of the vibrational properties at zero phonon momentum. The theoretically identified normal modes agree qualitatively with those obtained experimentally in a frequency range up to 2.5 THz and quantitatively at much higher frequencies. The latter frequencies are set by intra-molecular forces. Our results suggest that van der Waals dispersion forces need to be included to improve the agreement between theory and experiment in the THz region, which is dominated by intermolecular modes and sensitive to details in the DFT calculation. An improved comparison is needed to assess and distinguish between intra- and intermolecular vibrational modes characteristic of energetic materials.

Social disorganization and the profile of child welfare: Explaining child welfare activity by the community-level factors.

PubMed

Harrikari, Timo

2014-10-01

This article addresses the question of the structure of local child welfare activities in light of community-level factors. It poses the following research questions: how are different community-level factors related to child welfare client structures in communities and what is the extent to which these factors explain structural differences? The applied theoretical framework is based on social disorganization and strain theories as well as human developmental approach. The data has been collected from two Finnish national databases and it consists of variables containing 257 Finnish municipalities. The method of analysis is multinomial logistic regression. The results suggest that the local child welfare structures are tied to social disorganization, policing and culture as well as to the intensity of control in the communities. In general, the more fragile the communal structures, the more last-resort child welfare there is in the community. Combining fragile communal structures with weak dependency ratio and high proportion of social workers, the more intense the level of child welfare statistics indicated. The results indicate that the theoretical framework for the application of child welfare activity analysis is justified, but they also suggest that it requires further development through both context-bound reflection and application. Copyright © 2014 Elsevier Ltd. All rights reserved.

Evaluation of a standard provision versus an autonomy promotive exercise referral programme: rationale and study design.

PubMed

Jolly, Kate; Duda, Joan L; Daley, Amanda; Eves, Frank F; Mutrie, Nanette; Ntoumanis, Nikos; Rouse, Peter C; Lodhia, Rekha; Williams, Geoffrey C

2009-06-08

The National Institute of Clinical Excellence in the UK has recommended that the effectiveness of ongoing exercise referral schemes to promote physical activity should be examined in research trials. Recent empirical evidence in health care and physical activity promotion contexts provides a foundation for testing the utility of a Self Determination Theory (SDT)-based exercise referral consultation. An exploratory cluster randomised controlled trial comparing standard provision exercise on prescription with a Self Determination Theory-based (SDT) exercise on prescription intervention. 347 people referred to the Birmingham Exercise on Prescription scheme between November 2007 and July 2008. The 13 exercise on prescription sites in Birmingham were randomised to current practice (n = 7) or to the SDT-based intervention (n = 6).Outcomes measured at 3 and 6-months: Minutes of moderate or vigorous physical activity per week assessed using the 7-day Physical Activity Recall; physical health: blood pressure and weight; health status measured using the Dartmouth CO-OP charts; anxiety and depression measured by the Hospital Anxiety and Depression Scale and vitality measured by the subjective vitality score; motivation and processes of change: perceptions of autonomy support from the advisor, satisfaction of the needs for competence, autonomy, and relatedness via physical activity, and motivational regulations for exercise. This trial will determine whether an exercise referral programme based on Self Determination Theory increases physical activity and other health outcomes compared to a standard programme and will test the underlying SDT-based process model (perceived autonomy support, need satisfaction, motivation regulations, outcomes) via structural equation modelling. The trial is registered as Current Controlled trials ISRCTN07682833.

Shaking table experimentation on adjacent structures controlled by passive and semi-active MR dampers

NASA Astrophysics Data System (ADS)

Basili, M.; De Angelis, M.; Fraraccio, G.

2013-06-01

This paper presents the results of shaking table tests on adjacent structures controlled by passive and semi-active MR dampers. The aim was to demonstrate experimentally the effectiveness of passive and semi-active strategies in reducing structural vibrations due to seismic excitation. The physical model at issue was represented by two adjacent steel structures, respectively of 4 and 2 levels, connected at the second level by a MR damper. When the device operated in semi-active mode, an ON-OFF control algorithm, derived by the Lyapunov stability theory, was implemented and experimentally validated. Since the experimentation concerned adjacent structures, two control objectives have been reached: global and selective protection. In case of global protection, the attention was focused on protecting both structures, whereas, in case of selective protection, the attention was focused on protecting only one structure. For each objective the effectiveness of passive control has been compared with the situation of no control and then the effectiveness of semi-active control has been compared with the passive one. The quantities directly compared have been: measured displacements, accelerations and force-displacement of the MR damper, moreover some global response quantities have been estimated from experimental measures, which are the base share force and the base bending moment, the input energy and the energy dissipated by the device. In order to evaluate the effectiveness of the control action in both passive and semi-active case, an energy index EDI, previously defined and already often applied numerically, has been utilized. The aspects investigated in the experimentation have been: the implementation and validation of the control algorithm for selective and global protection, the MR damper input voltage influence, the kind of seismic input and its intensity.

Health lifestyle theory and the convergence of agency and structure.

PubMed

Cockerham, William C

2005-03-01

This article utilizes the agency-structure debate as a framework for constructing a health lifestyle theory. No such theory currently exists, yet the need for one is underscored by the fact that many daily lifestyle practices involve considerations of health outcomes. An individualist paradigm has influenced concepts of health lifestyles in several disciplines, but this approach neglects the structural dimensions of such lifestyles and has limited applicability to the empirical world. The direction of this article is to present a theory of health lifestyles that includes considerations of both agency and structure, with an emphasis upon restoring structure to its appropriate position. The article begins by defining agency and structure, followed by presentation of a health lifestyle model and the theoretical and empirical studies that support it.

A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics

NASA Astrophysics Data System (ADS)

Kretchmer, Joshua S.; Chan, Garnet Kin-Lic

2018-02-01

We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET partitions the system into an impurity corresponding to the region of interest coupled to the surrounding environment, which is efficiently represented by a quantum bath of the same size as the impurity. In this work, we focus on a simplified single-impurity time-dependent formulation as a first step toward a multi-impurity theory. The equations of motion of the coupled impurity and bath embedding problem are derived using the time-dependent variational principle. The accuracy of real-time DMET is compared to that of time-dependent complete active space self-consistent field (TD-CASSCF) theory and time-dependent Hartree-Fock (TDHF) theory for a variety of quantum quenches in the single impurity Anderson model (SIAM), in which the Hamiltonian is suddenly changed (quenched) to induce a non-equilibrium state. Real-time DMET shows a marked improvement over the mean-field TDHF, converging to the exact answer even in the non-trivial Kondo regime of the SIAM. However, as expected from analogous behavior in static DMET, the constrained structure of the real-time DMET wavefunction leads to a slower convergence with respect to active space size, in the single-impurity formulation, relative to TD-CASSCF. Our initial results suggest that real-time DMET provides a promising framework to simulate non-equilibrium electron dynamics in which strong electron correlation plays an important role, and lays the groundwork for future multi-impurity formulations.

A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics.

PubMed

Kretchmer, Joshua S; Chan, Garnet Kin-Lic

2018-02-07

We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET partitions the system into an impurity corresponding to the region of interest coupled to the surrounding environment, which is efficiently represented by a quantum bath of the same size as the impurity. In this work, we focus on a simplified single-impurity time-dependent formulation as a first step toward a multi-impurity theory. The equations of motion of the coupled impurity and bath embedding problem are derived using the time-dependent variational principle. The accuracy of real-time DMET is compared to that of time-dependent complete active space self-consistent field (TD-CASSCF) theory and time-dependent Hartree-Fock (TDHF) theory for a variety of quantum quenches in the single impurity Anderson model (SIAM), in which the Hamiltonian is suddenly changed (quenched) to induce a non-equilibrium state. Real-time DMET shows a marked improvement over the mean-field TDHF, converging to the exact answer even in the non-trivial Kondo regime of the SIAM. However, as expected from analogous behavior in static DMET, the constrained structure of the real-time DMET wavefunction leads to a slower convergence with respect to active space size, in the single-impurity formulation, relative to TD-CASSCF. Our initial results suggest that real-time DMET provides a promising framework to simulate non-equilibrium electron dynamics in which strong electron correlation plays an important role, and lays the groundwork for future multi-impurity formulations.

Ensemble method: Community detection based on game theory

NASA Astrophysics Data System (ADS)

Zhang, Xia; Xia, Zhengyou; Xu, Shengwu; Wang, J. D.

2014-08-01

Timely and cost-effective analytics over social network has emerged as a key ingredient for success in many businesses and government endeavors. Community detection is an active research area of relevance to analyze online social network. The problem of selecting a particular community detection algorithm is crucial if the aim is to unveil the community structure of a network. The choice of a given methodology could affect the outcome of the experiments because different algorithms have different advantages and depend on tuning specific parameters. In this paper, we propose a community division model based on the notion of game theory, which can combine advantages of previous algorithms effectively to get a better community classification result. By making experiments on some standard dataset, it verifies that our community detection model based on game theory is valid and better.

Philosophy and conceptual framework: collectively structuring nursing care systematization.

PubMed

Schmitz, Eudinéia Luz; Gelbcke, Francine Lima; Bruggmann, Mario Sérgio; Luz, Susian Cássia Liz

2017-03-30

To build the Nursing Philosophy and Conceptual Framework that will support the Nursing Care Systematization in a hospital in southern Brazil with the active participation of the institution's nurses. Convergent Care Research Data collection took place from July to October 2014, through two workshops and four meetings, with 42 nurses. As a result, the nursing philosophy and conceptual framework were created and the theory was chosen. Data analysis was performed based on Morse and Field. The philosophy involves the following beliefs: team nursing; team work; holistic care; service excellence; leadership/coordination; interdisciplinary team commitment. The conceptual framework brings concepts such as: human being; nursing; nursing care, safe care. The nursing theory defined was that of Wanda de Aguiar Horta. As a contribution, it brought the construction of the institutions' nursing philosophy and conceptual framework, and the definition of a nursing theory.

Gray Bananas and a Red Letter A - From Synesthetic Sensation to Memory Colors.

PubMed

Weiss, Franziska; Greenlee, Mark W; Volberg, Gregor

2018-01-01

Grapheme-color synesthesia is a condition in which objectively achromatic graphemes induce concurrent color experiences. While it was long thought that the colors emerge during perception, there is growing support for the view that colors are integral to synesthetes' cognitive representations of graphemes. In this work, we review evidence for two opposing theories positing either a perceptual or cognitive origin of concurrent colors: the cross-activation theory and the conceptual-mediation model. The review covers results on inducer and concurrent color processing as well as findings concerning the brain structure and grapheme-color mappings in synesthetes and trained mappings in nonsynesthetes. The results support different aspects of both theories. Finally, we discuss how research on memory colors could provide a new perspective in the debate about the level of processing at which the synesthetic colors occur.

Synthesis and biological activities of novel 5-substituted-1,3,4-oxadiazole Mannich bases and bis-Mannich bases as ketol-acid reductoisomerase inhibitors.

PubMed

Zhang, Yan; Liu, Xing-Hai; Zhan, Yi-Zhou; Zhang, Li-Yuan; Li, Zheng-Ming; Li, Yong-Hong; Zhang, Xiao; Wang, Bao-Lei

2016-10-01

A series of novel 5-substituted-1,3,4-oxadiazole Mannich bases and bis-Mannich bases have been conveniently synthesized in good yields. Their structures were characterized by IR, (1)H NMR, (13)C NMR and elemental analysis. The preliminary bioassay results indicated that some of the compounds showed promising in vitro fungicidal activities towards several test plant fungi; some of them exhibited significant herbicidal activities against Brassica campestris and excellent in vitro inhibitory activities against rice ketol-acid reductoisomerase (KARI). Among 14 novel compounds, 8c, 8d and 8m showed potent KARI inhibitory activities with Ki value of (0.96±0.42), (3.86±0.49) and (3.10±0.71) μmol/L, respectively, and were comparable with IpOHA. These compounds could be novel KARI inhibitors for further investigation. The density functional theory (DFT) calculations and molecular docking were carried out to study the structure-activity relationship (SAR) of the active inhibitors in this Letter. Copyright © 2016 Elsevier Ltd. All rights reserved.

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…

Structural, vibrational and thermodynamic properties of Mg2 FeH6 complex hydride

NASA Astrophysics Data System (ADS)

Zhou, H. L.; Yu, Y.; Zhang, H. F.; Gao, T.

2011-02-01

Mg2FeH6, which has one of the highest hydrogen storage capacities among Mg based 3d-transitional metal hydrides, is considered as an attractive material for hydrogen storage. Within density-functional perturbation theory (DFPT), we have investigated the structural, vibrational and thermodynamic properties of Mg2FeH6. The band structure calculation shows that this compound is a semiconductor with a direct X-X energy gap of 1.96 eV. The calculated phonon frequencies for the Raman-active and the infrared-active modes are assigned. The phonon dispersion curves together with the corresponding phonon density of states and longitudinal-transverse optical (LO-TO) splitting are also calculated. Findings are also presented for the temperature-dependent behaviors of some thermodynamic properties such as free energy, internal energy, entropy and heat capacity within the quasi-harmonic approximation based on the calculated phonon density of states.

A Coupled Approach for Structural Damage Detection with Incomplete Measurements

NASA Technical Reports Server (NTRS)

James, George; Cao, Timothy; Kaouk, Mo; Zimmerman, David

2013-01-01

This historical work couples model order reduction, damage detection, dynamic residual/mode shape expansion, and damage extent estimation to overcome the incomplete measurements problem by using an appropriate undamaged structural model. A contribution of this work is the development of a process to estimate the full dynamic residuals using the columns of a spring connectivity matrix obtained by disassembling the structural stiffness matrix. Another contribution is the extension of an eigenvector filtering procedure to produce full-order mode shapes that more closely match the measured active partition of the mode shapes using a set of modified Ritz vectors. The full dynamic residuals and full mode shapes are used as inputs to the minimum rank perturbation theory to provide an estimate of damage location and extent. The issues associated with this process are also discussed as drivers of near-term development activities to understand and improve this approach.

Microwave-assisted synthesis, structural characterization, DFT studies, antibacterial and antioxidant activity of 2-methyl-4-oxo-1,2,3,4-tetrahydroquinazoline-2-carboxylic acid

NASA Astrophysics Data System (ADS)

Obafemi, Craig A.; Fadare, Olatomide A.; Jasinski, Jerry P.; Millikan, Sean P.; Obuotor, Efere M.; Iwalewa, Ezekiel O.; Famuyiwa, Samson O.; Sanusi, Kayode; Yilmaz, Yusuf; Ceylan, Ümit

2018-03-01

In the present study a new tetrahydroquinazoline-2-carboxylic, C10H10N2O3, 1‧, was synthesized and its structure was characterized by elemental analysis, IR, 1H NMR, 13C NMR data and high-resolution mass spectrometry. The spectral results are in line with the proposed structure. Single crystal X-ray structural analysis of the compound showed that the crystal structure adopts a monoclinic space group P21/c, with the packing of the molecule stabilized by Cdbnd O … …Hsbnd O, Nsbnd H … ….Odbnd Csbnd Osbnd intermolecular hydrogen bonding. The theoretical geometrical parameters of the compound have been calculated using density functional (DFT) and time-dependent density functional (TD-DFT) theory methods and have been used to predict the thermodynamic one-electron redox potential and the electronic absorption property of the compound. The theoretical characterization matched the experimental measurements, showing a good correlation. The calculated HOMO-LUMO gap (4.79 eV) suggests that compound 1‧ could be a potential antioxidant. The synthesized compound was screened for its in vitro antimicrobial activity against selected bacterial strains and antioxidant activity using the TAC, FRAP, NO and ABTS models. In vitro antioxidant activity of 1' showed a moderate activity, but weaker scavenging activity than the standards of ascorbic acid and trolox. Results of the antibacterial activity of the tested compound showed that it possesses a higher activity against Bacillus anthracis, Bacillus cereus, Bacillus polymyxa, Bacillus subtilis and Staphylococcus aureus than the two standard drugs, streptomycin and tetracycline, and better activity than tetracycline against Escherichia coli.

Generating structure from experience: A retrieval-based model of language processing.

PubMed

Johns, Brendan T; Jones, Michael N

2015-09-01

Standard theories of language generally assume that some abstraction of linguistic input is necessary to create higher level representations of linguistic structures (e.g., a grammar). However, the importance of individual experiences with language has recently been emphasized by both usage-based theories (Tomasello, 2003) and grounded and situated theories (e.g., Zwaan & Madden, 2005). Following the usage-based approach, we present a formal exemplar model that stores instances of sentences across a natural language corpus, applying recent advances from models of semantic memory. In this model, an exemplar memory is used to generate expectations about the future structure of sentences, using a mechanism for prediction in language processing (Altmann & Mirković, 2009). The model successfully captures a broad range of behavioral effects-reduced relative clause processing (Reali & Christiansen, 2007), the role of contextual constraint (Rayner & Well, 1996), and event knowledge activation (Ferretti, Kutas, & McRae, 2007), among others. We further demonstrate how perceptual knowledge could be integrated into this exemplar-based framework, with the goal of grounding language processing in perception. Finally, we illustrate how an exemplar memory system could have been used in the cultural evolution of language. The model provides evidence that an impressive amount of language processing may be bottom-up in nature, built on the storage and retrieval of individual linguistic experiences. (c) 2015 APA, all rights reserved).

Pathways from parental knowledge and warmth to adolescent marijuana use: an extension to the theory of planned behavior.

PubMed

Lac, Andrew; Alvaro, Eusebio M; Crano, William D; Siegel, Jason T

2009-03-01

Despite research indicating that effective parenting plays an important protective role in adolescent risk behaviors, few studies have applied theory to examine this link with marijuana use, especially with national data. In the current study (N = 2,141), we hypothesized that parental knowledge (of adolescent activities and whereabouts) and parental warmth are antecedents of adolescents' marijuana beliefs-attitudes, subjective norms, and perceived behavioral control-as posited by the Theory of Planned Behavior (TPB; Ajzen 1991). These three types of beliefs were hypothesized to predict marijuana intention, which in turn was hypothesized to predict marijuana consumption. Results of confirmatory factor analyses corroborated the psychometric properties of the two-factor parenting structure as well as the five-factor structure of the TPB. Further, the proposed integrative predictive framework, estimated with a latent structural equation model, was largely supported. Parental knowledge inversely predicted pro-marijuana attitudes, subjective norms, and perceived behavioral control; parental warmth inversely predicted pro-marijuana attitudes and subjective norms, ps < .001. Marijuana intention (p < .001), but not perceived behavioral control, predicted marijuana use 1 year later. In households with high parental knowledge, parental warmth also was perceived to be high (r = .54, p < .001). Owing to the analysis of nationally representative data, results are generalizable to the United States population of adolescents 12-18 years of age.

Social cognitive theory, metacognition, and simulation learning in nursing education.

PubMed

Burke, Helen; Mancuso, Lorraine

2012-10-01

Simulation learning encompasses simple, introductory scenarios requiring response to patients' needs during basic hygienic care and during situations demanding complex decision making. Simulation integrates principles of social cognitive theory (SCT) into an interactive approach to learning that encompasses the core principles of intentionality, forethought, self-reactiveness, and self-reflectiveness. Effective simulation requires an environment conducive to learning and introduces activities that foster symbolic coding operations and mastery of new skills; debriefing builds self-efficacy and supports self-regulation of behavior. Tailoring the level of difficulty to students' mastery level supports successful outcomes and motivation to set higher standards. Mindful selection of simulation complexity and structure matches course learning objectives and supports progressive development of metacognition. Theory-based facilitation of simulated learning optimizes efficacy of this learning method to foster maturation of cognitive processes of SCT, metacognition, and self-directedness. Examples of metacognition that are supported through mindful, theory-based implementation of simulation learning are provided. Copyright 2012, SLACK Incorporated.

Motivational processes and well-being in cardiac rehabilitation: a self-determination theory perspective.

PubMed

Rahman, Rachel Jane; Hudson, Joanne; Thøgersen-Ntoumani, Cecilie; Doust, Jonathan H

2015-01-01

This research examined the processes underpinning changes in psychological well-being and behavioural regulation in cardiac rehabilitation (CR) patients using self-determination theory (SDT). A repeated measures design was used to identify the longitudinal relationships between SDT variables, psychological well-being and exercise behaviour during and following a structured CR programme. Participants were 389 cardiac patients (aged 36-84 years; M(age) = 64 ± 9 years; 34.3% female) referred to a 12-week-supervised CR programme. Psychological need satisfaction, behavioural regulation, health-related quality of life, physical self-worth, anxiety and depression were measured at programme entry, exit and six month post-programme. During the programme, increases in autonomy satisfaction predicted positive changes in behavioural regulation, and improvements in competence and relatedness satisfaction predicted improvements in behavioural regulation and well-being. Competence satisfaction also positively predicted habitual physical activity. Decreases in external regulation and increases in intrinsic motivation predicted improvements in physical self-worth and physical well-being, respectively. Significant longitudinal relationships were identified whereby changes during the programme predicted changes in habitual physical activity and the mental quality of life from exit to six month follow-up. Findings provide insight into the factors explaining psychological changes seen during CR. They highlight the importance of increasing patients' perceptions of psychological need satisfaction and self-determined motivation to improve well-being during the structured component of a CR programme and longer term physical activity.

Electronic structure and physicochemical properties of selected penicillins

NASA Astrophysics Data System (ADS)

Soriano-Correa, Catalina; Ruiz, Juan F. Sánchez; Raya, A.; Esquivel, Rodolfo O.

Traditionally, penicillins have been used as antibacterial agents due to their characteristics and widespread applications with few collateral effects, which have motivated several theoretical and experimental studies. Despite the latter, their mechanism of biological action has not been completely elucidated. We present a theoretical study at the Hartree-Fock and density functional theory (DFT) levels of theory of a selected group of penicillins such as the penicillin-G, amoxicillin, ampicillin, dicloxacillin, and carbenicillin molecules, to systematically determine the electron structure of full ?-lactam antibiotics. Our results allow us to analyze the electronic properties of the pharmacophore group, the aminoacyl side-chain, and the influence of the substituents (R and X) attached to the aminoacyl side-chain at 6? (in contrast with previous studies focused at the 3? substituents), and to corroborate the results of previous studies performed at the semiempirical level, solely on the ?-lactam ring of penicillins. Besides, several density descriptors are determined with the purpose of analyzing their link to the antibacterial activity of these penicillin compounds. Our results for the atomic charges (fitted to the electrostatic potential), the bond orders, and several global reactivity descriptors, such as the dipole moments, ionization potential, hardness, and the electrophilicity index, led us to characterize: the active sites, the effect of the electron-attracting substituent properties and their physicochemical features, which altogether, might be important to understand the biological activity of these type of molecules.

Study on structural and spectral properties of isobavachalcone and 4-hydroxyderricin by computational method

NASA Astrophysics Data System (ADS)

Rong, Yuzhi; Wu, Jinhong; Liu, Xing; Zhao, Bo; Wang, Zhengwu

Isobavachalcone and 4-hydroxyderricin, two major chalcone constituents isolated from the roots of Angelica keiskei KOIDZUMI, exhibit numerous biological activities. Quantum chemical methods have been employed to investigate their structural and spectral properties. The ground state structures were optimized using density functional B3LYP method with 6-311G (d, p) basis set in both gas and solvent phases. Based on the optimized geometries, the harmonic vibrational frequency, the 1H and 13C nuclear magnetic resonance (NMR) chemical shift using the GIAO method were calculated at the same level of theory, with the aim of verifying the experimental values. Results reveal that B3LYP has been a good method to study their vibrational spectroscopic and NMR spectral properties of the two chalcones. The electronic absorption spectra were calculated using the time-dependent density functional theory (TDDFT) method. The solvent polarity effects were considered and calculated using the polarizable continuum model (PCM). Results also show that substitutions of different electron donating groups can alter the absorption properties and shift the spectra to a higher wavelength region.

Brain reward circuitry beyond the mesolimbic dopamine system: a neurobiological theory.

PubMed

Ikemoto, Satoshi

2010-11-01

Reductionist attempts to dissect complex mechanisms into simpler elements are necessary, but not sufficient for understanding how biological properties like reward emerge out of neuronal activity. Recent studies on intracranial self-administration of neurochemicals (drugs) found that rats learn to self-administer various drugs into the mesolimbic dopamine structures-the posterior ventral tegmental area, medial shell nucleus accumbens and medial olfactory tubercle. In addition, studies found roles of non-dopaminergic mechanisms of the supramammillary, rostromedial tegmental and midbrain raphe nuclei in reward. To explain intracranial self-administration and related effects of various drug manipulations, I outlined a neurobiological theory claiming that there is an intrinsic central process that coordinates various selective functions (including perceptual, visceral, and reinforcement processes) into a global function of approach. Further, this coordinating process for approach arises from interactions between brain structures including those structures mentioned above and their closely linked regions: the medial prefrontal cortex, septal area, ventral pallidum, bed nucleus of stria terminalis, preoptic area, lateral hypothalamic areas, lateral habenula, periaqueductal gray, laterodorsal tegmental nucleus and parabrachical area. Published by Elsevier Ltd.

Sensitivity method for integrated structure/active control law design

NASA Technical Reports Server (NTRS)

Gilbert, Michael G.

1987-01-01

The development is described of an integrated structure/active control law design methodology for aeroelastic aircraft applications. A short motivating introduction to aeroservoelasticity is given along with the need for integrated structures/controls design algorithms. Three alternative approaches to development of an integrated design method are briefly discussed with regards to complexity, coordination and tradeoff strategies, and the nature of the resulting solutions. This leads to the formulation of the proposed approach which is based on the concepts of sensitivity of optimum solutions and multi-level decompositions. The concept of sensitivity of optimum is explained in more detail and compared with traditional sensitivity concepts of classical control theory. The analytical sensitivity expressions for the solution of the linear, quadratic cost, Gaussian (LQG) control problem are summarized in terms of the linear regulator solution and the Kalman Filter solution. Numerical results for a state space aeroelastic model of the DAST ARW-II vehicle are given, showing the changes in aircraft responses to variations of a structural parameter, in this case first wing bending natural frequency.

Predicting activity approach based on new atoms similarity kernel function.

PubMed

Abu El-Atta, Ahmed H; Moussa, M I; Hassanien, Aboul Ella

2015-07-01

Drug design is a high cost and long term process. To reduce time and costs for drugs discoveries, new techniques are needed. Chemoinformatics field implements the informational techniques and computer science like machine learning and graph theory to discover the chemical compounds properties, such as toxicity or biological activity. This is done through analyzing their molecular structure (molecular graph). To overcome this problem there is an increasing need for algorithms to analyze and classify graph data to predict the activity of molecules. Kernels methods provide a powerful framework which combines machine learning with graph theory techniques. These kernels methods have led to impressive performance results in many several chemoinformatics problems like biological activity prediction. This paper presents a new approach based on kernel functions to solve activity prediction problem for chemical compounds. First we encode all atoms depending on their neighbors then we use these codes to find a relationship between those atoms each other. Then we use relation between different atoms to find similarity between chemical compounds. The proposed approach was compared with many other classification methods and the results show competitive accuracy with these methods. Copyright © 2015 Elsevier Inc. All rights reserved.

Neural contributions to flow experience during video game playing.

PubMed

Klasen, Martin; Weber, René; Kircher, Tilo T J; Mathiak, Krystyna A; Mathiak, Klaus

2012-04-01

Video games are an exciting part of new media. Although game play has been intensively studied, the underlying neurobiology is still poorly understood. Flow theory is a well-established model developed to describe subjective game experience. In 13 healthy male subjects, we acquired fMRI data during free play of a video game and analyzed brain activity based on the game content. In accordance with flow theory, we extracted the following factors from the game content: (i) balance between ability and challenge; (ii) concentration and focus; (iii) direct feedback of action results; (iv) clear goals; and (v) control over the situation/activity. We suggest that flow is characterized by specific neural activation patterns and that the latter can be assessed-at least partially-by content factors contributing to the emergence of flow. Each of the content factors was characterized by specific and distinguishable brain activation patterns, encompassing reward-related midbrain structures, as well as cognitive and sensorimotor networks. The activation of sensory and motor networks in the conjunction analyses underpinned the central role of simulation for flow experience. Flow factors can be validated with functional brain imaging which can improve the understanding of human emotions and motivational processes during media entertainment.

Neural contributions to flow experience during video game playing

PubMed Central

Weber, René; Kircher, Tilo T. J.; Mathiak, Krystyna A.; Mathiak, Klaus

2012-01-01

Video games are an exciting part of new media. Although game play has been intensively studied, the underlying neurobiology is still poorly understood. Flow theory is a well-established model developed to describe subjective game experience. In 13 healthy male subjects, we acquired fMRI data during free play of a video game and analyzed brain activity based on the game content. In accordance with flow theory, we extracted the following factors from the game content: (i) balance between ability and challenge; (ii) concentration and focus; (iii) direct feedback of action results; (iv) clear goals; and (v) control over the situation/activity. We suggest that flow is characterized by specific neural activation patterns and that the latter can be assessed—at least partially—by content factors contributing to the emergence of flow. Each of the content factors was characterized by specific and distinguishable brain activation patterns, encompassing reward-related midbrain structures, as well as cognitive and sensorimotor networks. The activation of sensory and motor networks in the conjunction analyses underpinned the central role of simulation for flow experience. Flow factors can be validated with functional brain imaging which can improve the understanding of human emotions and motivational processes during media entertainment. PMID:21596764

Density Functional Theory Study of Oxygen Reduction Activity on Ultrathin Platinum Nanotubes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matanovic, Ivana; Kent, Paul; Garzon, Fernando

2012-07-13

The structure, stability, and catalytic activity of a number of single- and double-wall platinum (n,m) nanotubes ranging in diameter from 0.3 to 2.0 nm were studied using plane-wave based density functional theory in the gas phase and water environment. The change in the catalytic activity toward the oxygen reduction reaction (ORR) with the size and chirality of the nanotube was studied by calculating equilibrium adsorption potentials for ORR intermediates and by constructing free energy diagrams in the ORR dissociative mechanism network. In addition, the stability of the platinum nanotubes is investigated in terms of electrochemical dissolution potentials and by determiningmore » the most stable state of the material as a function of pH and potential, as represented in Pourbaix diagrams. Our results show that the catalytic activity and the stability toward electrochemical dissolution depend greatly on the diameter and chirality of the nanotube. On the basis of the estimated overpotentials for ORR, we conclude that smaller, approximately 0.5 nm in diameter single-wall platinum nanotubes consistently show a huge, up to 400 mV larger overpotential than platinum, indicating very poor catalytic activity toward ORR. This is the result of substantial structural changes induced by the adsorption of any chemical species on these tubes. Single-wall n = m platinum nanotubes with a diameter larger than 1 nm have smaller ORR overpotentials than bulk platinum for up to 180 mV and thus show improved catalytic activity relative to bulk. We also predict that these nanotubes can endure the highest cell potentials but dissolution potentials are still for 110 mV lower than for the bulk, indicating a possible corrosion problem.« less

Returning to productive activities: Perspectives of individuals with long-standing acquired brain injuries.

PubMed

Petrella, L; McColl, M A; Krupa, T; Johnston, J

2005-08-20

The primary objective of this study was to understand how intrinsic and extrinsic factors influence productive involvement over time. Given this relatively unexplored area of study, an interpretive research paradigm was incorporated using the grounded theory methodology. Six participants were recruited based on inclusion criteria. They had been living with a brain injury for an average of 14 years. The primary method of data collection was semi-structured interviews, which was supplemented by programme reports to enhance methodological triangulation. The results revealed that factors influencing involvement in productive activities over time were conceptually linked to learning about one's capacity. These factors involved: an opportunity to try, support and feedback from others, experimenting, and participants' appraisals of themselves. Recommendations for clinical practice include incorporating the postulates of the social cognitive theory in rehabilitation and moving from a deficits approach towards a strengths model of practice.

Transition from direct to inverted charge transport Marcus regions in molecular junctions via molecular orbital gating

NASA Astrophysics Data System (ADS)

Yuan, Li; Wang, Lejia; Garrigues, Alvar R.; Jiang, Li; Annadata, Harshini Venkata; Anguera Antonana, Marta; Barco, Enrique; Nijhuis, Christian A.

2018-04-01

Solid-state molecular tunnel junctions are often assumed to operate in the Landauer regime, which describes essentially activationless coherent tunnelling processes. In solution, on the other hand, charge transfer is described by Marcus theory, which accounts for thermally activated processes. In practice, however, thermally activated transport phenomena are frequently observed also in solid-state molecular junctions but remain poorly understood. Here, we show experimentally the transition from the Marcus to the inverted Marcus region in a solid-state molecular tunnel junction by means of intra-molecular orbital gating that can be tuned via the chemical structure of the molecule and applied bias. In the inverted Marcus region, charge transport is incoherent, yet virtually independent of temperature. Our experimental results fit well to a theoretical model that combines Landauer and Marcus theories and may have implications for the interpretation of temperature-dependent charge transport measurements in molecular junctions.

People Use their Knowledge of Common Events to Understand Language, and Do So as Quickly as Possible

PubMed Central

McRae, Ken; Matsuki, Kazunaga

2011-01-01

People possess a great deal of knowledge about how the world works, and it is undoubtedly true that adults use this knowledge when understanding and producing language. However, psycholinguistic theories differ regarding whether this extra-linguistic pragmatic knowledge can be activated and used immediately, or only after a delay. The authors present research that investigates whether people immediately use their generalized knowledge of common events when understanding language. This research demonstrates that (i) individual isolated words immediately activate event-based knowledge; (ii) combinations of words in sentences immediately constrain people’s event-based expectations for concepts that are upcoming in language; (iii) syntax modulates people’s expectations for ensuing concepts; and (iv) event-based knowledge can produce expectations for ensuing syntactic structures. It is concluded that theories of sentence comprehension must allow for the rapid dynamic interplay among these sources of information. PMID:22125574

Radical scavenging behavior of eriodictyol and fustin flavonoid compounds - A DFT study

NASA Astrophysics Data System (ADS)

Sadasivam, K.; Praveena, R.; Anbakzhakan, K.

2018-05-01

The density functional theory (DFT) protocol together with B3LYP/6-311G(d,p) level of theory has been utilized to explore and compare the structural features and molecular characteristics of two naturally occurring flavonoid compounds eriodictyol and fustin. The -OH bond dissociation energy (BDE) for all the radical species have been computed and interpreted in accordance with the radical scavenging activity. The ionization potential (IP) value of fustin flavonoid compound was found to be within the range of synthetic food additives. The polar nature and their capacity to polarise other atoms are established through the dipole moment analysis. Additionally, various parameters that are relevant to chemical potential such as electron affinity, hardness, softness, electro negativity and electrophilic index were calculated and analysed in the light of quercetin flavonoid compound in view of their antioxidant activity. The antioxidant capability of fustin is found to be superior to eriodictyol flavonoid.

Transformative environmental governance

USGS Publications Warehouse

Chaffin, Brian C.; Garmestani, Ahjond S.; Gunderson, Lance H.; Harm Benson, Melinda; Angeler, David G.; Arnold, Craig Anthony (Tony); Cosens, Barbara; Kundis Craig, Robin; Ruhl, J.B.; Allen, Craig R.

2016-01-01

Transformative governance is an approach to environmental governance that has the capacity to respond to, manage, and trigger regime shifts in coupled social-ecological systems (SESs) at multiple scales. The goal of transformative governance is to actively shift degraded SESs to alternative, more desirable, or more functional regimes by altering the structures and processes that define the system. Transformative governance is rooted in ecological theories to explain cross-scale dynamics in complex systems, as well as social theories of change, innovation, and technological transformation. Similar to adaptive governance, transformative governance involves a broad set of governance components, but requires additional capacity to foster new social-ecological regimes including increased risk tolerance, significant systemic investment, and restructured economies and power relations. Transformative governance has the potential to actively respond to regime shifts triggered by climate change, and thus future research should focus on identifying system drivers and leading indicators associated with social-ecological thresholds.

Biomolecular structure manipulation using tailored electromagnetic radiation: a proof of concept on a simplified model of the active site of bacterial DNA topoisomerase.

PubMed

Jarukanont, Daungruthai; Coimbra, João T S; Bauerhenne, Bernd; Fernandes, Pedro A; Patel, Shekhar; Ramos, Maria J; Garcia, Martin E

2014-10-21

We report on the viability of breaking selected bonds in biological systems using tailored electromagnetic radiation. We first demonstrate, by performing large-scale simulations, that pulsed electric fields cannot produce selective bond breaking. Then, we present a theoretical framework for describing selective energy concentration on particular bonds of biomolecules upon application of tailored electromagnetic radiation. The theory is based on the mapping of biomolecules to a set of coupled harmonic oscillators and on optimal control schemes to describe optimization of temporal shape, the phase and polarization of the external radiation. We have applied this theory to demonstrate the possibility of selective bond breaking in the active site of bacterial DNA topoisomerase. For this purpose, we have focused on a model that was built based on a case study. Results are given as a proof of concept.

Complexity analysis and mathematical tools towards the modelling of living systems.

PubMed

Bellomo, N; Bianca, C; Delitala, M

2009-09-01

This paper is a review and critical analysis of the mathematical kinetic theory of active particles applied to the modelling of large living systems made up of interacting entities. The first part of the paper is focused on a general presentation of the mathematical tools of the kinetic theory of active particles. The second part provides a review of a variety of mathematical models in life sciences, namely complex social systems, opinion formation, evolution of epidemics with virus mutations, and vehicular traffic, crowds and swarms. All the applications are technically related to the mathematical structures reviewed in the first part of the paper. The overall contents are based on the concept that living systems, unlike the inert matter, have the ability to develop behaviour geared towards their survival, or simply to improve the quality of their life. In some cases, the behaviour evolves in time and generates destructive and/or proliferative events.

Individuals' Life Structures in the Early Adulthood Period Based on Levinson's Theory

ERIC Educational Resources Information Center

Aktu, Yahya; Ilhan, Tahsin

2017-01-01

Early adulthood is one of the important milestones considered within lifelong development in the relevant literature. Adulthood is examined through various theories; however, universality of many of these is still being discussed. One of these theories is Levinson's theory of life structure. Thus, the current research aims to examine the extent to…

The Structural Validity of the Perceived Traits of the "Ideal Student" Multi-Faceted Theory among Education Students

ERIC Educational Resources Information Center

Maslovaty, Nava; Cohen, Arie; Furman, Sari

2008-01-01

The article presents a multi-faceted theory of "ideal high school student" traits. The trait system, as defined by several theories, is a translation of the teachers' belief system into educational objectives. The study focused on Bloom's taxonomies and the structural validity of its principles, using Similarity Structure Analysis. Aware of the…

Cultural-Historical Activity Theory and Domain Analysis: Metatheoretical Implications for Information Science

ERIC Educational Resources Information Center

Wang, Lin

2013-01-01

Background: Cultural-historical activity theory is an important theory in modern psychology. In recent years, it has drawn more attention from related disciplines including information science. Argument: This paper argues that activity theory and domain analysis which uses the theory as one of its bases could bring about some important…

Structure, stability, thermodynamic properties, and infrared spectra of the protonated water octamer H(+)(H2O)8.

PubMed

Karthikeyan, S; Park, Mina; Shin, Ilgyou; Kim, Kwang S

2008-10-16

We investigated various two-dimensional (2D) and three-dimensional (3D) structures of H (+)(H 2O) 8, using density functional theory (DFT), Moller-Plesset second-order perturbation theory (MP2), and coupled cluster theory with single, double, and perturbative triple excitations (CCSD(T)). The 3D structure is more stable than the 2D structure at all levels of theory on the Born-Oppenheimer surface. With the zero-point energy (ZPE) correction, the predicted structure varies depending on the level of theory. The DFT employing Becke's three parameters with Lee-Yang-Parr functionals (B3LYP) favors the 2D structure. At the complete basis set (CBS) limit, the MP2 calculation favors the 3D structure by 0.29 kcal/mol, and the CCSD(T) calculation favors the 3D structure by 0.27 kcal/mol. It is thus expected that both 2D and 3D structures are nearly isoenergetic near 0 K. At 100 K, all the calculations show that the 2D structure is much more stable in free binding energy than the 3D structure. The DFT and MP2 vibrational spectra of the 2D structure are consistent with the experimental spectra. First-principles Car-Parrinello molecular dynamics (CPMD) simulations show that the 2D Zundel-type vibrational spectra are in good agreement with the experiment.

Density functional theory study of structural and electronic properties of trans and cis structures of thiothixene as a nano-drug.

PubMed

Noori Tahneh, Akram; Bagheri Novir, Samaneh; Balali, Ebrahim

2017-11-25

The geometrical structure, electronic and optical properties, electronic absorption spectra, vibrational frequencies, natural charge distribution, MEP analysis and thermodynamic properties of the trans and cis structures of the drug thiothixene were investigated using density functional theory (DFT) and time-dependent DFT (TDDFT) methods with the B3LYP hybrid functional and 6-311 + G(d,p) basis set. The results of the calculations demonstrate that the cis structure of thiothixene has appropriate quantum properties that can act as an active medicine. The relative energies of trans and cis structures of thiothixene shows that the cis structure is more stable than the trans structure, with a small energy difference. TDDFT calculations show that the cis structure of thiothixene has the best absorption properties. The calculated NLO properties show that the NLO properties of the cis structure of thiothixene are higher than the trans structure, and the fact that the chemical hardness of the cis structure is lower than that of the trans structure that indicates that the reactivity and charge transfer of the cis isomer of thiothixene is higher than that of trans thiothixene. The molecular electrostatic potential (MEP) maps of both structures of thiothixene demonstrate that the oxygen atoms of the molecule are appropriate areas for electrophilic reactions. The vibrational frequencies of the two conformations of thiothixene demonstrate that both structures of thiothixene have almost similar modes of vibrations. The calculated thermodynamic parameters show that these quantities increase with enhancing temperature due to the enhancement of molecular vibrational intensities with temperature. Graphical abstract Trans/Cis isomerization of thiothixene drug.

Strongly contracted canonical transformation theory

NASA Astrophysics Data System (ADS)

Neuscamman, Eric; Yanai, Takeshi; Chan, Garnet Kin-Lic

2010-01-01

Canonical transformation (CT) theory describes dynamic correlation in multireference systems with large active spaces. Here we discuss CT theory's intruder state problem and why our previous approach of overlap matrix truncation becomes infeasible for sufficiently large active spaces. We propose the use of strongly and weakly contracted excitation operators as alternatives for dealing with intruder states in CT theory. The performance of these operators is evaluated for the H2O, N2, and NiO molecules, with comparisons made to complete active space second order perturbation theory and Davidson-corrected multireference configuration interaction theory. Finally, using a combination of strongly contracted CT theory and orbital-optimized density matrix renormalization group theory, we evaluate the singlet-triplet gap of free base porphin using an active space containing all 24 out-of-plane 2p orbitals. Modeling dynamic correlation with an active space of this size is currently only possible using CT theory.

Wireless Video System for Extra Vehicular Activity in the International Space Station and Space Shuttle Orbiter Environment

NASA Technical Reports Server (NTRS)

Loh, Yin C.; Boster, John; Hwu, Shian; Watson, John C.; deSilva, Kanishka; Piatek, Irene (Technical Monitor)

1999-01-01

The Wireless Video System (WVS) provides real-time video coverage of astronaut extra vehicular activities during International Space Station (ISS) assembly. The ISS wireless environment is unique due to the nature of the ISS structure and multiple RF interference sources. This paper describes how the system was developed to combat multipath, blockage, and interference using an automatic antenna switching system. Critical to system performance is the selection of receiver antenna installation locations determined using Uniform Geometrical Theory of Diffraction (GTD) techniques.

Apostolic faith church organization contexts for health and wellbeing in women and children.

PubMed

Mpofu, Elias; Dune, Tinashe Moira; Hallfors, Denise Dion; Mapfumo, John; Mutepfa, Magen Mhaka; January, James

2011-12-01

The study explored contexts for health and wellbeing for women and children influenced by the structural behavior of an Apostolic faith church organization in Zimbabwe. Twenty-three purposively selected members of an African indigenous Apostolic church (males = 12; females = 11; age range 22-95 years) were informants to a focus group discussion session. They provided data on the institutional behaviors that were culturally-historically embedded in the organization's activities. Data were analyzed thematically and using cultural-historical activity theory (CHAT) to foreground essential themes. The church organization provided social capital to support health and wellbeing in members. However, the culturally embedded practices to minimize decision making by women and child members potentially compromised their health and wellbeing. The findings suggest that the structural activities of the church for health and wellbeing could also have the paradoxical effect of exposing women and children to health risks from obligatory roles.

Structure-Activity Studies of Semiochemicals from the Spider Orchid Caladenia plicata for Sexual Deception.

PubMed

Bohman, Bjorn; Karton, Amir; Flematti, Gavin R; Scaffidi, Adrian; Peakall, Rod

2018-05-01

Sexually deceptive orchids attract specific pollinators by mimicking insect sex pheromones. Normally this mimicry is very specific and identical compounds have been identified from orchids and matching females of the pollinators. In this study, we conduct a detailed structure-activity investigation on isomers of the semiochemicals involved in the sexual attraction of the male pollinator of the spider orchid Caladenia plicata. This orchid employs an unusual blend of two biosynthetically unrelated compounds, (S)-β-citronellol and 2-hydroxy-6-methylacetophenone, to lure its Zeleboria sp. thynnine wasp pollinator. We show that the blend is barely attractive when (S)-β-citronellol is substituted with its enantiomer, (R)-β-citronellol. Furthermore, none of the nine-possible alternative hydroxy-methylacetophenone regioisomers of the natural semiochemical are active when substituted for the natural 2-hydroxy-6-methylacetophenone. Our results were surprising given the structural similarity between the active compound and some of the analogues tested, and results from previous studies in other sexually deceptive orchid/wasp systems where substitution with analogues was possible. Interestingly, high-level ab initio and density functional theory calculations of the hydroxy-methylacetophenones revealed that the active natural isomer, 2-hydroxy-6-methylacetophenone, has the strongest intramolecular hydrogen bond of all regioisomers, which at least in part may explain the specific activity.

No Sun-like dynamo on the active star ζ Andromedae from starspot asymmetry.

PubMed

Roettenbacher, R M; Monnier, J D; Korhonen, H; Aarnio, A N; Baron, F; Che, X; Harmon, R O; Kővári, Zs; Kraus, S; Schaefer, G H; Torres, G; Zhao, M; ten Brummelaar, T A; Sturmann, J; Sturmann, L

2016-05-12

Sunspots are cool areas caused by strong surface magnetic fields that inhibit convection. Moreover, strong magnetic fields can alter the average atmospheric structure, degrading our ability to measure stellar masses and ages. Stars that are more active than the Sun have more and stronger dark spots than does the Sun, including on the rotational pole. Doppler imaging, which has so far produced the most detailed images of surface structures on other stars, cannot always distinguish the hemisphere in which the starspots are located, especially in the equatorial region and if the data quality is not optimal. This leads to problems in investigating the north-south distribution of starspot active latitudes (those latitudes with more starspot activity); this distribution is a crucial constraint of dynamo theory. Polar spots, whose existence is inferred from Doppler tomography, could plausibly be observational artefacts. Here we report imaging of the old, magnetically active star ζ Andromedae using long-baseline infrared interferometry. In our data, a dark polar spot is seen in each of two observation epochs, whereas lower-latitude spot structures in both hemispheres do not persist between observations, revealing global starspot asymmetries. The north-south symmetry of active latitudes observed on the Sun is absent on ζ And, which hosts global spot patterns that cannot be produced by solar-type dynamos.

Photocatalytic hydrogen production from water-methanol mixtures using N-doped Sr2Nb2O7 under visible light irradiation: effects of catalyst structure.

PubMed

Ji, Sang Min; Borse, Pramod H; Kim, Hyun Gyu; Hwang, Dong Won; Jang, Jum Suk; Bae, Sang Won; Lee, Jae Sung

2005-03-21

Nitrogen-doped perovskite type materials, Sr2Nb2O7-xNx (0, 1.5 < x < 2.8), have been studied as visible light-active photocatalysts for hydrogen production from methanol-water mixtures. Nitrogen doping in Sr2Nb2O7 red-shifted the light absorption edge into the visible light range and induced visible light photocatalytic activity. There existed an optimum amount of nitrogen doping that showed the maximum rate of hydrogen production. Among the potential variables that might cause this activity variation, the crystal structure appeared to be the most important. Thus, as the extent of N-doping increased, the original orthorhombic structure of the layered perovskite was transformed into an unlayered cubic oxynitride structure. The most active catalytic phase was an intermediate phase still maintaining the original layered perovskite structure, but with a part of its oxygen replaced by nitrogen and oxygen vacancy to adjust the charge difference between oxygen and doped nitrogen. These experimental observations were explained by density functional theory calculations. Thus, in Sr2Nb2O7-xNx, N2p orbital was the main contributor to the top of the valence band, causing band gap narrowing while the bottom of conduction band due to Nb 4d orbital remained almost unchanged.

Synthesis of active controls for flutter suppression on a flight research wing

NASA Technical Reports Server (NTRS)

Abel, I.; Perry, B., III; Murrow, H. N.

1977-01-01

This paper describes some activities associated with the preliminary design of an active control system for flutter suppression capable of demonstrating a 20% increase in flutter velocity. Results from two control system synthesis techniques are given. One technique uses classical control theory, and the other uses an 'aerodynamic energy method' where control surface rates or displacements are minimized. Analytical methods used to synthesize the control systems and evaluate their performance are described. Some aspects of a program for flight testing the active control system are also given. This program, called DAST (Drones for Aerodynamics and Structural Testing), employs modified drone-type vehicles for flight assessments and validation testing.

Multi-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactions.

PubMed

Zheng, Jingjing; Truhlar, Donald G

2012-01-01

Complex molecules often have many structures (conformations) of the reactants and the transition states, and these structures may be connected by coupled-mode torsions and pseudorotations; some but not all structures may have hydrogen bonds in the transition state or reagents. A quantitative theory of the reaction rates of complex molecules must take account of these structures, their coupled-mode nature, their qualitatively different character, and the possibility of merging reaction paths at high temperature. We have recently developed a coupled-mode theory called multi-structural variational transition state theory (MS-VTST) and an extension, called multi-path variational transition state theory (MP-VTST), that includes a treatment of the differences in the multi-dimensional tunneling paths and their contributions to the reaction rate. The MP-VTST method was presented for unimolecular reactions in the original paper and has now been extended to bimolecular reactions. The MS-VTST and MP-VTST formulations of variational transition state theory include multi-faceted configuration-space dividing surfaces to define the variational transition state. They occupy an intermediate position between single-conformation variational transition state theory (VTST), which has been used successfully for small molecules, and ensemble-averaged variational transition state theory (EA-VTST), which has been used successfully for enzyme kinetics. The theories are illustrated and compared here by application to three thermal rate constants for reactions of ethanol with hydroxyl radical--reactions with 4, 6, and 14 saddle points.

Activity Theory in Empirical Higher Education Research: Choices, Uses and Values

ERIC Educational Resources Information Center

Bligh, Brett; Flood, Michelle

2017-01-01

This paper contributes to discussion of theory application in higher education research. We examine 59 empirical research papers from specialist journals that use a particular theory: activity theory. We scrutinise stated reasons for choosing the theory, functions played by the theory, and how the theory is valorised. We find that the theory is…

Nonlinear Large Deflection Theory with Modified Aeroelastic Lifting Line Aerodynamics for a High Aspect Ratio Flexible Wing

NASA Technical Reports Server (NTRS)

Nguyen, Nhan; Ting, Eric; Chaparro, Daniel

2017-01-01

This paper investigates the effect of nonlinear large deflection bending on the aerodynamic performance of a high aspect ratio flexible wing. A set of nonlinear static aeroelastic equations are derived for the large bending deflection of a high aspect ratio wing structure. An analysis is conducted to compare the nonlinear bending theory with the linear bending theory. The results show that the nonlinear bending theory is length-preserving whereas the linear bending theory causes a non-physical effect of lengthening the wing structure under the no axial load condition. A modified lifting line theory is developed to compute the lift and drag coefficients of a wing structure undergoing a large bending deflection. The lift and drag coefficients are more accurately estimated by the nonlinear bending theory due to its length-preserving property. The nonlinear bending theory yields lower lift and span efficiency than the linear bending theory. A coupled aerodynamic-nonlinear finite element model is developed to implement the nonlinear bending theory for a Common Research Model (CRM) flexible wing wind tunnel model to be tested in the University of Washington Aeronautical Laboratory (UWAL). The structural stiffness of the model is designed to give about 10% wing tip deflection which is large enough that could cause the nonlinear deflection effect to become significant. The computational results show that the nonlinear bending theory yields slightly less lift than the linear bending theory for this wind tunnel model. As a result, the linear bending theory is deemed adequate for the CRM wind tunnel model.

Quantum information, cognition, and music.

PubMed

Dalla Chiara, Maria L; Giuntini, Roberto; Leporini, Roberto; Negri, Eleonora; Sergioli, Giuseppe

2015-01-01

Parallelism represents an essential aspect of human mind/brain activities. One can recognize some common features between psychological parallelism and the characteristic parallel structures that arise in quantum theory and in quantum computation. The article is devoted to a discussion of the following questions: a comparison between classical probabilistic Turing machines and quantum Turing machines.possible applications of the quantum computational semantics to cognitive problems.parallelism in music.

Quantum information, cognition, and music

PubMed Central

Dalla Chiara, Maria L.; Giuntini, Roberto; Leporini, Roberto; Negri, Eleonora; Sergioli, Giuseppe

2015-01-01

Parallelism represents an essential aspect of human mind/brain activities. One can recognize some common features between psychological parallelism and the characteristic parallel structures that arise in quantum theory and in quantum computation. The article is devoted to a discussion of the following questions: a comparison between classical probabilistic Turing machines and quantum Turing machines.possible applications of the quantum computational semantics to cognitive problems.parallelism in music. PMID:26539139

Ab initio study of Fe(+)-benzyne

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.

1993-01-01

The interaction of Fe(+) with benzyne is studied using the self-consistent-field (SCF), complete active space SCF, and modified-coupled-pair functional levels of theory. The most stable structure is planar, where the Fe(+) has inserted into the in-plane pi bond, although the C-C bond distance suggests that some in-plane pi bonding remains. This system is compared with Sc(+) bonding to benzyne and other ligands.

A shielding theory for upward lightning

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shindo, Takatoshi; Aihara, Yoshinori

1993-01-01

A new shielding theory is proposed based on the assumption that the occurrence of lightning strokes on the Japan Sea coast in winter is due to the inception of upward leaders from tall structures. Ratios of the numbers of lightning strokes to high structures observed there in winter show reasonable agreement with values calculated by this theory. Shielding characteristics of a high structure in various conditions are predicted.

Progress with modeling activity landscapes in drug discovery.

PubMed

Vogt, Martin

2018-04-19

Activity landscapes (ALs) are representations and models of compound data sets annotated with a target-specific activity. In contrast to quantitative structure-activity relationship (QSAR) models, ALs aim at characterizing structure-activity relationships (SARs) on a large-scale level encompassing all active compounds for specific targets. The popularity of AL modeling has grown substantially with the public availability of large activity-annotated compound data sets. AL modeling crucially depends on molecular representations and similarity metrics used to assess structural similarity. Areas covered: The concepts of AL modeling are introduced and its basis in quantitatively assessing molecular similarity is discussed. The different types of AL modeling approaches are introduced. AL designs can broadly be divided into three categories: compound-pair based, dimensionality reduction, and network approaches. Recent developments for each of these categories are discussed focusing on the application of mathematical, statistical, and machine learning tools for AL modeling. AL modeling using chemical space networks is covered in more detail. Expert opinion: AL modeling has remained a largely descriptive approach for the analysis of SARs. Beyond mere visualization, the application of analytical tools from statistics, machine learning and network theory has aided in the sophistication of AL designs and provides a step forward in transforming ALs from descriptive to predictive tools. To this end, optimizing representations that encode activity relevant features of molecules might prove to be a crucial step.

Exact solutions of massive gravity in three dimensions

NASA Astrophysics Data System (ADS)

Chakhad, Mohamed

In recent years, there has been an upsurge in interest in three-dimensional theories of gravity. In particular, two theories of massive gravity in three dimensions hold strong promise in the search for fully consistent theories of quantum gravity, an understanding of which will shed light on the problems of quantum gravity in four dimensions. One of these theories is the "old" third-order theory of topologically massive gravity (TMG) and the other one is a "new" fourth-order theory of massive gravity (NMG). Despite this increase in research activity, the problem of finding and classifying solutions of TMG and NMG remains a wide open area of research. In this thesis, we provide explicit new solutions of massive gravity in three dimensions and suggest future directions of research. These solutions belong to the Kundt class of spacetimes. A systematic analysis of the Kundt solutions with constant scalar polynomial curvature invariants provides a glimpse of the structure of the spaces of solutions of the two theories of massive gravity. We also find explicit solutions of topologically massive gravity whose scalar polynomial curvature invariants are not all constant, and these are the first such solutions. A number of properties of Kundt solutions of TMG and NMG, such as an identification of solutions which lie at the intersection of the full nonlinear and linearized theories, are also derived.

Oxygen Reduction Reaction on Platinum-Terminated “Onion-structured” Alloy Catalysts

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herron, Jeffrey A.; Jiao, Jiao; Hahn, Konstanze

Using periodic, self-consistent density functional theory (GGA-PW91) calculations, a series of onion-structured metal alloys have been investigated for their catalytic performance towards the oxygen reduction reaction (ORR). The onion-structures consist of a varying number of atomic layers of one or two metals each, pseudomorphically deposited on top of one another to form the overall structure. All catalysts studied feature a Pt overlayer, and often consist of at least one Pd layer below the surface. Three distinct ORR mechanisms were analyzed on the close-packed facets of all the structures considered. These mechanisms include a direct route of O2 dissociation and twomore » hydrogen-assisted routes of O–O bond-breaking in peroxyl (OOH) and in hydrogen peroxide (HOOH) intermediates. A thermochemical analysis of the elementary steps provides information on the operating potential, and thereby energy efficiency of each electrocatalyst. A Sabatier analysis of catalytic activity based on thermochemistry of proton/electron transfer steps and activation energy barrier for O–O bond-breaking steps leads to a “volcano” relation between the surfaces’ activity and the binding energy of O. Several of the onion-structured alloys studied here show promise for achieving energy efficiency higher than that of Pt, by being active at potentials higher than the operating potential of Pt. Furthermore, some have at least as good activity as pure Pt at that operating potential. Thus, a number of the onion-structured alloys studied here are promising as cathode electrocatalysts in proton exchange membrane fuel cells.« less

Distorted Carbon Nitride Structure with Substituted Benzene Moieties for Enhanced Visible Light Photocatalytic Activities.

PubMed

Kim, Hyejin; Gim, Suji; Jeon, Tae Hwa; Kim, Hyungjun; Choi, Wonyong

2017-11-22

Carbon nitride (CN) is being intensively investigated as a low-cost visible light active photocatalyst, but its practical applications are limited because of the fast charge pair recombination and low visible light absorption. Here, we introduce a new strategy for enhancing its visible light photocatalytic activity by designing the CN structure in which the nitrogen of tertiary amine is substituted with a benzene molecule connected by three heptazine rings. The intramolecular benzene doping induced the structural changes from planar symmetric structure to distorted geometry, which could be predicted by density functional theory calculation. This structural distortion facilitated the spatial separation of photogenerated charge pairs and retarded charge recombination via exciton dissociation. Such unique properties of the benzene-incorporated CN were confirmed by the photoluminescence (PL) and photoelectrochemical analyses. The optimal loading of benzene doping reduced the PL of the conjugated ring system (π → π* transition) but enhanced the PL of the forbidden n → π* transition at the nitrogen atoms with lone pair electrons due to the distortion from the planar geometry. The photoelectrode of benzene-doped CN exhibited higher photocurrent and lower charge transfer resistance than bare CN electrode, indicating that the photogenerated charge pairs are more efficiently separated. As a result, the benzene-doped CN markedly increased the photocatalytic activity for the degradation of various organic pollutants and that for H 2 O 2 production (via O 2 reduction). This study proposes a simple strategy for chemical structural modification of carbon nitride to boost the visible light photocatalytic activity.

Synthesis, Structure-Activity Relationships (SAR) and in Silico Studies of Coumarin Derivatives with Antifungal Activity

PubMed Central

de Araújo, Rodrigo S. A.; Guerra, Felipe Q. S.; de O. Lima, Edeltrudes; de Simone, Carlos A.; Tavares, Josean F.; Scotti, Luciana; Scotti, Marcus T.; de Aquino, Thiago M.; de Moura, Ricardo O.; Mendonça, Francisco J. B.; Barbosa-Filho, José M.

2013-01-01

The increased incidence of opportunistic fungal infections, associated with greater resistance to the antifungal drugs currently in use has highlighted the need for new solutions. In this study twenty four coumarin derivatives were screened in vitro for antifungal activity against strains of Aspergillus. Some of the compounds exhibited significant antifungal activity with MICs values ranging between 16 and 32 μg/mL. The structure-activity relationships (SAR) study demonstrated that O-substitutions are essential for antifungal activity. It also showed that the presence of a short aliphatic chain and/or electron withdrawing groups (NO2 and/or acetate) favor activity. These findings were confirmed using density functional theory (DFT), when calculating the LUMO density. In Principal Component Analysis (PCA), two significant principal components (PCs) explained more than 60% of the total variance. The best Partial Least Squares Regression (PLS) model showed an r2 of 0.86 and q2cv of 0.64 corroborating the SAR observations as well as demonstrating a greater probe N1 interaction for active compounds. Descriptors generated by TIP correlogram demonstrated the importance of the molecular shape for antifungal activity. PMID:23306152

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.

PubMed

Gagliardi, Laura; Truhlar, Donald G; Li Manni, Giovanni; Carlson, Rebecca K; Hoyer, Chad E; Bao, Junwei Lucas

2017-01-17

The electronic energy of a system provides the Born-Oppenheimer potential energy for internuclear motion and thus determines molecular structure and spectra, bond energies, conformational energies, reaction barrier heights, and vibrational frequencies. The development of more efficient and more accurate ways to calculate the electronic energy of systems with inherently multiconfigurational electronic structure is essential for many applications, including transition metal and actinide chemistry, systems with partially broken bonds, many transition states, and most electronically excited states. Inherently multiconfigurational systems are called strongly correlated systems or multireference systems, where the latter name refers to the need for using more than one ("multiple") configuration state function to provide a good zero-order reference wave function. This Account describes multiconfiguration pair-density functional theory (MC-PDFT), which was developed as a way to combine the advantages of wave function theory (WFT) and density functional theory (DFT) to provide a better treatment of strongly correlated systems. First we review background material: the widely used Kohn-Sham DFT (which uses only a single Slater determinant as reference wave function), multiconfiguration WFT methods that treat inherently multiconfigurational systems based on an active space, and previous attempts to combine multiconfiguration WFT with DFT. Then we review the formulation of MC-PDFT. It is a generalization of Kohn-Sham DFT in that the electron kinetic energy and classical electrostatic energy are calculated from a reference wave function, while the rest of the energy is obtained from a density functional. However, there are two main differences with respent to Kohn-Sham DFT: (i) The reference wave function is multiconfigurational rather than being a single Slater determinant. (ii) The density functional is a function of the total density and the on-top pair density rather than being a function of the spin-up and spin-down densities. In work carried out so far, the multiconfigurational wave function is a multiconfiguration self-consistent-field wave function. The new formulation has the advantage that the reference wave function has the correct spatial and spin symmetry and can describe bond dissociation (of both single and multiple bonds) and electronic excitations in a formally and physically correct way. We then review the formulation of density functionals in terms of the on-top pair density. Finally we review successful applications of the theory to bond energies and bond dissociation potential energy curves of main-group and transition metal bonds, to barrier heights (including pericyclic reactions), to proton affinities, to the hydrogen bond energy of water dimer, to ground- and excited-state charge transfer, to valence and Rydberg excitations of molecules, and to singlet-triplet splittings of radicals. We find that that MC-PDFT can give accurate results not only with complete-active-space multiconfiguration wave functions but also with generalized-active-space multiconfiguration wave functions, which are practical for larger numbers of active electrons and active orbitals than are complete-active-space wave functions. The separated-pair approximation, which is a special case of generalized active space self-consistent-field theory, is especially promising. MC-PDFT, because it requires much less computer time and storage than pure WFT methods, has the potential to open larger and more complex strongly correlated systems to accurate simulation.

Does Compound I Vary Significantly between Isoforms of Cytochrome P450?

PubMed Central

2011-01-01

The cytochrome P450 (CYP) enzymes are important in many areas, including pharmaceutical development. Subtle changes in the electronic structure of the active species, Compound I, have been postulated previously to account partly for the experimentally observed differences in reactivity between isoforms. Current predictive models of CYP metabolism typically assume an identical Compound I in all isoforms. Here we present a method to calculate the electronic structure and to estimate the Fe–O bond enthalpy of Compound I, and apply it to several human and bacterial CYP isoforms. Conformational flexibility is accounted for by sampling large numbers of structures from molecular dynamics simulations, which are subsequently optimized with density functional theory (B3LYP) based quantum mechanics/molecular mechanics. The observed differences in Compound I between human isoforms are small: They are generally smaller than the spread of values obtained for the same isoform starting from different initial structures. Hence, it is unlikely that the variation in activity between human isoforms is due to differences in the electronic structure of Compound I. A larger difference in electronic structure is observed between the human isoforms and P450cam and may be explained by the slightly different hydrogen-bonding environment surrounding the cysteinyl sulfur. The presence of substrate in the active site of all isoforms studied appears to cause a slight decrease in the Fe–O bond enthalpy, apparently due to displacement of water out of the active site, suggesting that Compound I is less stable in the presence of substrate. PMID:21863858

Electron-density descriptors as predictors in quantitative structure--activity/property relationships and drug design.

PubMed

Matta, Chérif F; Arabi, Alya A

2011-06-01

The use of electron density-based molecular descriptors in drug research, particularly in quantitative structure--activity relationships/quantitative structure--property relationships studies, is reviewed. The exposition starts by a discussion of molecular similarity and transferability in terms of the underlying electron density, which leads to a qualitative introduction to the quantum theory of atoms in molecules (QTAIM). The starting point of QTAIM is the topological analysis of the molecular electron-density distributions to extract atomic and bond properties that characterize every atom and bond in the molecule. These atomic and bond properties have considerable potential as bases for the construction of robust quantitative structure--activity/property relationships models as shown by selected examples in this review. QTAIM is applicable to the electron density calculated from quantum-chemical calculations and/or that obtained from ultra-high resolution x-ray diffraction experiments followed by nonspherical refinement. Atomic and bond properties are introduced followed by examples of application of each of these two families of descriptors. The review ends with a study whereby the molecular electrostatic potential, uniquely determined by the density, is used in conjunction with atomic properties to elucidate the reasons for the biological similarity of bioisosteres.

Correlation between oxygen adsorption energy and electronic structure of transition metal macrocyclic complexes.

PubMed

Liu, Kexi; Lei, Yinkai; Wang, Guofeng

2013-11-28

Oxygen adsorption energy is directly relevant to the catalytic activity of electrocatalysts for oxygen reduction reaction (ORR). In this study, we established the correlation between the O2 adsorption energy and the electronic structure of transition metal macrocyclic complexes which exhibit activity for ORR. To this end, we have predicted the molecular and electronic structures of a series of transition metal macrocyclic complexes with planar N4 chelation, as well as the molecular and electronic structures for the O2 adsorption on these macrocyclic molecules, using the density functional theory calculation method. We found that the calculated adsorption energy of O2 on the transition metal macrocyclic complexes was linearly related to the average position (relative to the lowest unoccupied molecular orbital of the macrocyclic complexes) of the non-bonding d orbitals (d(z(2)), d(xy), d(xz), and d(yz)) which belong to the central transition metal atom. Importantly, our results suggest that varying the energy level of the non-bonding d orbitals through changing the central transition metal atom and/or peripheral ligand groups could be an effective way to tuning their O2 adsorption energy for enhancing the ORR activity of transition metal macrocyclic complex catalysts.

A Comparison of the neural correlates that underlie rule-based and information-integration category learning.

PubMed

Carpenter, Kathryn L; Wills, Andy J; Benattayallah, Abdelmalek; Milton, Fraser

2016-10-01

The influential competition between verbal and implicit systems (COVIS) model proposes that category learning is driven by two competing neural systems-an explicit, verbal, system, and a procedural-based, implicit, system. In the current fMRI study, participants learned either a conjunctive, rule-based (RB), category structure that is believed to engage the explicit system, or an information-integration category structure that is thought to preferentially recruit the implicit system. The RB and information-integration category structures were matched for participant error rate, the number of relevant stimulus dimensions, and category separation. Under these conditions, considerable overlap in brain activation, including the prefrontal cortex, basal ganglia, and the hippocampus, was found between the RB and information-integration category structures. Contrary to the predictions of COVIS, the medial temporal lobes and in particular the hippocampus, key regions for explicit memory, were found to be more active in the information-integration condition than in the RB condition. No regions were more activated in RB than information-integration category learning. The implications of these results for theories of category learning are discussed. Hum Brain Mapp 37:3557-3574, 2016. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Structure of the Photo-catalytically Active Surface of SrTiO 3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Plaza, Manuel; Huang, Xin; Ko, J. Y. Peter

2016-06-29

A major goal of energy research is to use visible light to cleave water directly, without an applied voltage, into hydrogen and oxygen. Although SrTiO3 requires ultraviolet light, after four decades, it is still the “gold standard” for the photo-catalytic splitting of water. It is chemically robust and can carry out both hydrogen and oxygen evolution reactions without an applied bias. While ultrahigh vacuum surface science techniques have provided useful insights, we still know relatively little about the structure of these electrodes in contact with electrolytes under operating conditions. Here, we report the surface structure evolution of a n-SrTiO3 electrodemore » during water splitting, before and after “training” with an applied positive bias. Operando high-energy X-ray reflectivity measurements demonstrate that training the electrode irreversibly reorders the surface. Scanning electrochemical microscopy at open circuit correlates this training with a 3-fold increase of the activity toward the photo-induced water splitting. A novel first-principles joint density functional theory simulation, constrained to the X-ray data via a generalized penalty function, identifies an anatase-like structure as the more active, trained surface.« less

Structure of the Photo-catalytically Active Surface of SrTiO 3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Plaza, Manuel; Huang, Xin; Ko, J. Y. Peter

2016-06-29

A major goal of energy research is to use visible light to cleave water directly, without an applied voltage, into hydrogen and oxygen. Although SrTiO 3 requires ultraviolet light, after four decades, it is still the "gold standard" for the photo-catalytic splitting of water. It is chemically robust and can carry out both hydrogen and oxygen evolution reactions without an applied bias. While ultrahigh vacuum surface science techniques have provided useful insights, we still know relatively little about the structure of these electrodes in contact with electrolytes under operating conditions. Here, we report the surface structure evolution of a n-SrTiOmore » 3 electrode during water splitting, before and after "training" with an applied positive bias. Operando high-energy X-ray reflectivity measurements demonstrate that training the electrode irreversibly reorders the surface. Scanning electrochemical microscopy at open circuit correlates this training with a 3-fold increase of the activity toward the photo-induced water splitting. A novel first-principles joint density functional theory simulation, constrained to the X-ray data via a generalized penalty function, identifies an anatase-like structure as the more active, trained surface.« less

Effect of iron content on the catalytic activity of Fe-MnOx electrodeposited films in water oxidation

NASA Astrophysics Data System (ADS)

Selinger, Elizabeth; Ryczko, Kevin; Lopinski, Gregory; Armandi, Marco; Bonelli, Barbara; Tamblyn, Isaac

We report on the experimental and computational optimization and characterization of an MnOx structure containing a small amount of Fe, used as a catalyst for the water oxidation reaction (WOR), the key limiting reaction in water splitting. MnOx materials are earth-abundant and known to be efficient for WOR, and the method of cathodically electrodepositing catalysts allows for quick synthesis and a homogeneous coverage of the substrate. We present an increase in WOR activity due to the presence of Fe in this MnOx catalyst structure. First, we explored the optimal range for Fe(NO3)3 concentration in an KMnO4 solution for electrodeposition and tested for WOR activity. The catalyst structure was then analyzed using FESEM, XPS, and a Kelvin probe. We then developed a computational model of this structure, using density functional theory to obtain adsorption energies, work functions, projected density of states, and Born-Oppenheimer molecular dynamics. In this theoretical framework, we explore how these observables change with respect to concentration of Fe, and compare the theoretical model with experiment. special acknowledgement to the Italian Cultural Centre of Durham scholarship program.

Active cell mechanics: Measurement and theory.

PubMed

Ahmed, Wylie W; Fodor, Étienne; Betz, Timo

2015-11-01

Living cells are active mechanical systems that are able to generate forces. Their structure and shape are primarily determined by biopolymer filaments and molecular motors that form the cytoskeleton. Active force generation requires constant consumption of energy to maintain the nonequilibrium activity to drive organization and transport processes necessary for their function. To understand this activity it is necessary to develop new approaches to probe the underlying physical processes. Active cell mechanics incorporates active molecular-scale force generation into the traditional framework of mechanics of materials. This review highlights recent experimental and theoretical developments towards understanding active cell mechanics. We focus primarily on intracellular mechanical measurements and theoretical advances utilizing the Langevin framework. These developing approaches allow a quantitative understanding of nonequilibrium mechanical activity in living cells. This article is part of a Special Issue entitled: Mechanobiology. Copyright © 2015. Published by Elsevier B.V.

“What an eye-opener” – a qualitative study of vulnerable citizens participating in a municipality-based intervention

PubMed Central

Ilvig, Pia Maria; Kjær, Michaela; Jones, Dorrie; Christensen, Jeanette Reffstrup; Andersen, Lotte Nygaard

2018-01-01

ABSTRACT Purpose: To explore how psychologically vulnerable citizens experienced performing their everyday-life activities, identify activities experienced as particularly challenging and evaluate the significance of the Acceptance and Commitment Theory-based (ACT)-based program, Well-being in Daily Life, had on the participants everyday-life activities. Methods: Semi-structured interviews were conducted with eight participants from the Well-being in Daily Life program. Data were analysed using Systematic Text Condensation. Results and Conclusion: The participants experienced anxiety, fatigue, lack of structure, and chaos when performing their everyday-life activities; in addition to being uncertain about the limitations of their own resources. Furthermore, balancing between demands and resources was challenging, also leading to uncertainty and identity conflicts that contributed to the participants’ concerns about re-entering the workforce. The program enabled the participants to develop social skills and trust which contributed to providing the participants with confidence, individually-tailored-possibilities for developing new competencies and courage; thus, facilitating their recovery process. PMID:29488443

Contexts, Mechanisms, and Outcomes That Matter in Dutch Community-Based Physical Activity Programs Targeting Socially Vulnerable Groups.

PubMed

Herens, Marion; Wagemakers, Annemarie; Vaandrager, Lenneke; van Ophem, Johan; Koelen, Maria

2017-09-01

This article presents a practitioner-based approach to identify key combinations of contextual factors (C) and mechanisms (M) that trigger outcomes (O) in Dutch community-based health-enhancing physical activity (CBHEPA) programs targeting socially vulnerable groups. Data were collected in six programs using semi-structured interviews and focus groups using a timeline technique. Sessions were recorded, anonymized, and transcribed. A realist synthesis protocol was used for data-driven and thematic analysis of CMO configurations. CMO configurations related to community outreach, program sustainability, intersectoral collaboration, and enhancing participants' active lifestyles. We have refined the CBHEPA program theory by showing that actors' passion for, and past experiences with, physical activity programs trigger outcomes, alongside their commitment to socially vulnerable target groups. Project discontinuity, limited access to resources, and a trainer's stand-alone position were negative configurations. The authors conclude that local governance structures appear often to lack adaptive capacity to accommodate multilevel processes to sustain programs.

Influence of an asymmetric ring on the modeling of an orthogonally stiffened cylindrical shell

NASA Technical Reports Server (NTRS)

Rastogi, Naveen; Johnson, Eric R.

1994-01-01

Structural models are examined for the influence of a ring with an asymmetrical cross section on the linear elastic response of an orthogonally stiffened cylindrical shell subjected to internal pressure. The first structural model employs classical theory for the shell and stiffeners. The second model employs transverse shear deformation theories for the shell and stringer and classical theory for the ring. Closed-end pressure vessel effects are included. Interacting line load intensities are computed in the stiffener-to-skin joints for an example problem having the dimensions of the fuselage of a large transport aircraft. Classical structural theory is found to exaggerate the asymmetric response compared to the transverse shear deformation theory.

Eukaryotic cells and their cell bodies: Cell Theory revised.

PubMed

Baluska, Frantisek; Volkmann, Dieter; Barlow, Peter W

2004-07-01

Cell Theory, also known as cell doctrine, states that all eukaryotic organisms are composed of cells, and that cells are the smallest independent units of life. This Cell Theory has been influential in shaping the biological sciences ever since, in 1838/1839, the botanist Matthias Schleiden and the zoologist Theodore Schwann stated the principle that cells represent the elements from which all plant and animal tissues are constructed. Some 20 years later, in a famous aphorism Omnis cellula e cellula, Rudolf Virchow annunciated that all cells arise only from pre-existing cells. General acceptance of Cell Theory was finally possible only when the cellular nature of brain tissues was confirmed at the end of the 20th century. Cell Theory then rapidly turned into a more dogmatic cell doctrine, and in this form survives up to the present day. In its current version, however, the generalized Cell Theory developed for both animals and plants is unable to accommodate the supracellular nature of higher plants, which is founded upon a super-symplasm of interconnected cells into which is woven apoplasm, symplasm and super-apoplasm. Furthermore, there are numerous examples of multinucleate coenocytes and syncytia found throughout the eukaryote superkingdom posing serious problems for the current version of Cell Theory. To cope with these problems, we here review data which conform to the original proposal of Daniel Mazia that the eukaryotic cell is composed of an elemental Cell Body whose structure is smaller than the cell and which is endowed with all the basic attributes of a living entity. A complement to the Cell Body is the Cell Periphery Apparatus, which consists of the plasma membrane associated with other periphery structures. Importantly, boundary structures of the Cell Periphery Apparatus, although capable of some self-assembly, are largely produced and maintained by Cell Body activities and can be produced from it de novo. These boundary structures serve not only as mechanical support for the Cell Bodies but they also protect them from the hostile external environment and from inappropriate interactions with adjacent Cell Bodies within the organism. From the evolutionary perspective, Cell Bodies of eukaryotes are proposed to represent vestiges of hypothetical, tubulin-based 'guest' proto-cells. After penetrating the equally hypothetical actin-based 'host' proto-cells, tubulin-based 'guests' became specialized for transcribing, storing and partitioning DNA molecules via the organization of microtubules. The Cell Periphery Apparatus, on the other hand, represents vestiges of the actin-based 'host' proto-cells which have become specialized for Cell Body protection, shape control, motility and for actin-mediated signalling across the plasma membrane.

Reducing Iridium Loading in Oxygen Evolution Reaction Electrocatalysts Using Core–Shell Particles with Nitride Cores

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tackett, Brian M.; Sheng, Wenchao; Kattel, Shyam

Here, the oxygen evolution reaction (OER) has broad applications in electrochemical devices, but it often requires expensive and scarce Ir-based catalysts in acid electrolyte. Presented here is a framework to reduce Ir loading by combining core–shell iridium/metal nitride morphologies using in situ experiments and density functional theory (DFT) calculations. Several group VIII transition metal (Fe, Co, and Ni) nitrides are studied as core materials, with Ir/Fe 4N core–shell particles showing enhancement in both OER activity and stability. In situ X-ray absorption fine structure measurements are used to determine the structure and stability of the core–shell catalysts under OER conditions. DFTmore » calculations are used to demonstrate adsorbate binding energies as descriptors of the observed activity trends.« less

Reducing Iridium Loading in Oxygen Evolution Reaction Electrocatalysts Using Core–Shell Particles with Nitride Cores

DOE PAGES

Tackett, Brian M.; Sheng, Wenchao; Kattel, Shyam; ...

2018-02-16

Here, the oxygen evolution reaction (OER) has broad applications in electrochemical devices, but it often requires expensive and scarce Ir-based catalysts in acid electrolyte. Presented here is a framework to reduce Ir loading by combining core–shell iridium/metal nitride morphologies using in situ experiments and density functional theory (DFT) calculations. Several group VIII transition metal (Fe, Co, and Ni) nitrides are studied as core materials, with Ir/Fe 4N core–shell particles showing enhancement in both OER activity and stability. In situ X-ray absorption fine structure measurements are used to determine the structure and stability of the core–shell catalysts under OER conditions. DFTmore » calculations are used to demonstrate adsorbate binding energies as descriptors of the observed activity trends.« less

Emergent vortices in populations of colloidal rollers

PubMed Central

Bricard, Antoine; Caussin, Jean-Baptiste; Das, Debasish; Savoie, Charles; Chikkadi, Vijayakumar; Shitara, Kyohei; Chepizhko, Oleksandr; Peruani, Fernando; Saintillan, David; Bartolo, Denis

2015-01-01

Coherent vortical motion has been reported in a wide variety of populations including living organisms (bacteria, fishes, human crowds) and synthetic active matter (shaken grains, mixtures of biopolymers), yet a unified description of the formation and structure of this pattern remains lacking. Here we report the self-organization of motile colloids into a macroscopic steadily rotating vortex. Combining physical experiments and numerical simulations, we elucidate this collective behaviour. We demonstrate that the emergent-vortex structure lives on the verge of a phase separation, and single out the very constituents responsible for this state of polar active matter. Building on this observation, we establish a continuum theory and lay out a strong foundation for the description of vortical collective motion in a broad class of motile populations constrained by geometrical boundaries. PMID:26088835

Using activity-based costing and theory of constraints to guide continuous improvement in managed care.

PubMed

Roybal, H; Baxendale, S J; Gupta, M

1999-01-01

Activity-based costing and the theory of constraints have been applied successfully in many manufacturing organizations. Recently, those concepts have been applied in service organizations. This article describes the application of activity-based costing and the theory of constraints in a managed care mental health and substance abuse organization. One of the unique aspects of this particular application was the integration of activity-based costing and the theory of constraints to guide process improvement efforts. This article describes the activity-based costing model and the application of the theory of constraint's focusing steps with an emphasis on unused capacities of activities in the organization.

Competing neurobehavioral decision systems theory of cocaine addiction: From mechanisms to therapeutic opportunities.

PubMed

Bickel, Warren K; Snider, Sarah E; Quisenberry, Amanda J; Stein, Jeffrey S; Hanlon, Colleen A

2016-01-01

Cocaine dependence is a difficult-to-treat, chronically relapsing disorder. Multiple scientific disciplines provide distinct perspectives on this disorder; however, connections between disciplines are rare. The competing neurobehavioral decision systems (CNDS) theory posits that choice results from the interaction between two decision systems (impulsive and executive) and that regulatory imbalance between systems can induce pathology, including addiction. Using this view, we integrate a diverse set of observations on cocaine dependence, including bias for immediacy, neural activity and structure, developmental time course, behavioral comorbidities, and the relationship between cocaine dependence and socioeconomic status. From the CNDS perspective, we discuss established and emerging behavioral, pharmacological, and neurological treatments and identify possible targets for future treatments. The ability of the CNDS theory to integrate diverse findings highlights its utility for understanding cocaine dependence and supports that dysregulation between the decision systems contributes to addiction. © 2016 Elsevier B.V. All rights reserved.

[Psychological theories of motivation].

PubMed

Quoniam, Nolwenn; Bungener, Catherine

2004-03-01

The comprehension of the principles guiding the human actions has always been an important aspect of philosophy. The development of experimental psychology first completely rejected all mental explanations such as will, intentions or motives. Behavior should then only be understood as determined by conditioning and learning. However, different theories denied that human behavior could be considered as purely reactive to the environment and stressed the active role of the organism on the environment. Theories from the humanist psychology and the social psychology described two kinds of motivation. The extrinsic motivation results from external stimuli and the intrinsic motivation from the organism himself. Our behavior is therefore determined by an interaction between our beliefs, expectations, needs and the environment. Actually, the concept of motivation is not well specified. It refers either to a global dynamic structure responsible for action either to a specific tendency toward some specific actions. Anyway, motivation is a concept infered from behavior. Therefore, its evaluation could only be secondary.

The Goal of the IAU/IAG Joint Working Group on the Theory of Earth Rotation

NASA Technical Reports Server (NTRS)

Ferrandiz, J. M.; Gross, R. S.

2013-01-01

In 2012 the International Association of Geodesy (IAG) and the International Astronomical Union (IAU) initiated a process to establish a Joint Working Group (JWG) on theory of Earth rotation with the purpose of promoting the development of improved theories of the Earth rotation which reach the accuracy required to meet the needs of the near future as recommended by, e.g. GGOS, the Global Geodetic Observing System of the IAG. The JWG was approved by both organizations in April 2013 with the chairs being the two authors of this paper. Its structure comprises three Sub Working Groups (SWGs) addressing Precession/Nutation, Polar Motion and UT1, the Numerical Solutions and Validation, respectively. The SWGs should work in parallel for the sake of efficiency, but should keep consistency as an overall goal. This paper offers a view of the objectives and scope of the JWG and reports about its initial activities and plans.

Competing neurobehavioral decision systems theory of cocaine addiction: From mechanisms to therapeutic opportunities

PubMed Central

Bickel, Warren K.; Snider, Sarah E.; Quisenberry, Amanda J.; Stein, Jeffrey S.; Hanlon, Colleen A.

2017-01-01

Cocaine dependence is a difficult-to-treat, chronically relapsing disorder. Multiple scientific disciplines provide distinct perspectives on this disorder; however, connections between disciplines are rare. The competing neurobehavioral decision systems (CNDS) theory posits that choice results from the interaction between two decision systems (impulsive and executive) and that regulatory imbalance between systems can induce pathology, including addiction. Using this view, we integrate a diverse set of observations on cocaine dependence, including bias for immediacy, neural activity and structure, developmental time course, behavioral comorbidities, and the relationship between cocaine dependence and socioeconomic status. From the CNDS perspective, we discuss established and emerging behavioral, pharmacological, and neurological treatments and identify possible targets for future treatments. The ability of the CNDS theory to integrate diverse findings highlights its utility for understanding cocaine dependence and supports that dysregulation between the decision systems contributes to addiction. PMID:26806781

Electrochemistry and capillary condensation theory reveal the mechanism of corrosion in dense porous media.

PubMed

Stefanoni, Matteo; Angst, Ueli M; Elsener, Bernhard

2018-05-09

Corrosion in carbonated concrete is an example of corrosion in dense porous media of tremendous socio-economic and scientific relevance. The widespread research endeavors to develop novel, environmentally friendly cements raise questions regarding their ability to protect the embedded steel from corrosion. Here, we propose a fundamentally new approach to explain the scientific mechanism of corrosion kinetics in dense porous media. The main strength of our model lies in its simplicity and in combining the capillary condensation theory with electrochemistry. This reveals that capillary condensation in the pore structure defines the electrochemically active steel surface, whose variability upon changes in exposure relative humidity is accountable for the wide variability in measured corrosion rates. We performed experiments that quantify this effect and find good agreement with the theory. Our findings are essential to devise predictive models for the corrosion performance, needed to guarantee the safety and sustainability of traditional and future cements.

Gray Bananas and a Red Letter A — From Synesthetic Sensation to Memory Colors

PubMed Central

Weiss, Franziska; Volberg, Gregor

2018-01-01

Grapheme–color synesthesia is a condition in which objectively achromatic graphemes induce concurrent color experiences. While it was long thought that the colors emerge during perception, there is growing support for the view that colors are integral to synesthetes’ cognitive representations of graphemes. In this work, we review evidence for two opposing theories positing either a perceptual or cognitive origin of concurrent colors: the cross-activation theory and the conceptual-mediation model. The review covers results on inducer and concurrent color processing as well as findings concerning the brain structure and grapheme–color mappings in synesthetes and trained mappings in nonsynesthetes. The results support different aspects of both theories. Finally, we discuss how research on memory colors could provide a new perspective in the debate about the level of processing at which the synesthetic colors occur. PMID:29899968

Keeping patients safe in healthcare organizations: a structuration theory of safety culture.

PubMed

Groves, Patricia S; Meisenbach, Rebecca J; Scott-Cawiezell, Jill

2011-08-01

This paper presents a discussion of the use of structuration theory to facilitate understanding and improvement of safety culture in healthcare organizations. Patient safety in healthcare organizations is an important problem worldwide. Safety culture has been proposed as a means to keep patients safe. However, lack of appropriate theory limits understanding and improvement of safety culture. The proposed structuration theory of safety culture was based on a critique of available English-language literature, resulting in literature published from 1983 to mid-2009. CINAHL, Communication and Mass Media Complete, ABI/Inform and Google Scholar databases were searched using the following terms: nursing, safety, organizational culture and safety culture. When viewed through the lens of structuration theory, safety culture is a system involving both individual actions and organizational structures. Healthcare organization members, particularly nurses, share these values through communication and enact them in practice, (re)producing an organizational safety culture system that reciprocally constrains and enables the actions of the members in terms of patient safety. This structurational viewpoint illuminates multiple opportunities for safety culture improvement. Nurse leaders should be cognizant of competing value-based culture systems in the organization and attend to nursing agency and all forms of communication when attempting to create or strengthen a safety culture. Applying structuration theory to the concept of safety culture reveals a dynamic system of individual action and organizational structure constraining and enabling safety practice. Nurses are central to the (re)production of this safety culture system. © 2011 Blackwell Publishing Ltd.

Achieving and sustaining profound institutional change in healthcare: case study using neo-institutional theory.

PubMed

Macfarlane, Fraser; Barton-Sweeney, Cathy; Woodard, Fran; Greenhalgh, Trisha

2013-03-01

Change efforts in healthcare sometimes have an ambitious, whole-system remit and seek to achieve fundamental changes in norms and organisational culture rather than (or as well as) restructuring the service. Long-term evaluation of such initiatives is rarely undertaken. We report a secondary analysis of data from an evaluation of a profound institutional change effort in London, England, using a mixed-method longitudinal case study design. The service had received £15 million modernisation funding in 2004, covering multiple organisations and sectors and overseen by a bespoke management and governance infrastructure that was dismantled in 2008. In 2010-11, we gathered data (activity statistics, documents, interviews, questionnaires, site visits) and compared these with data from 2003 to 2008. Data analysis was informed by neo-institutional theory, which considers organisational change as resulting from the material-resource environment and three 'institutional pillars' (regulative, normative and cultural-cognitive), enacted and reproduced via the identities, values and activities of human actors. Explaining the long-term fortunes of the different components of the original programme and their continuing adaptation to a changing context required attention to all three of Scott's pillars and to the interplay between macro institutional structures and embedded human agency. The paper illustrates how neo-institutional theory (which is typically used by academics to theorise macro-level changes in institutional structures over time) can also be applied at a more meso level to inform an empirical analysis of how healthcare organisations achieve change and what helps or hinders efforts to sustain those changes. Copyright © 2013 Elsevier Ltd. All rights reserved.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Ping; An, Wei; Stacchiola, Dario

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 Cu xO/Cu(111) (x≤2). The DFT calculations observe a pseudomorphic growth of K on Cu xO/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 themore » Cu xO 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 Cu xO/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 Cu xO/Cu(111), but being able to accelerate the activation of CO 2. 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

Structure of Poly(dialkylsiloxane) Melts:  Comparisons of Wide-Angle X-ray Scattering, Molecular Dynamics Simulations, and Integral Equation Theory

DOE PAGES

Habenschuss, Anton; Tsige, Mesfin; Curro, John G.; ...

2007-08-21

Here, wide-angle X-ray scattering, molecular dynamics (MD) simulations, and integral equation theory are used to study the structure of poly(diethylsiloxane) (PDES), poly(ethylmethylsiloxane) (PEMS), and poly(dimethylsiloxane) (PDMS) melts. The structure functions of PDES, PEMS, and PDMS are similar, but systematic trends in the intermolecular packing are observed. The local intramolecular structure is extracted from the experimental structure functions. The bond distances and bond angles obtained, including the large Si-O-Si angle, are in good agreement with the explicit atom (EA) and united atom (UA) potentials used in the simulations and theory and from other sources. Very good agreement is found between themore » MD simulations using the EA potentials and the experimental scattering results. Good agreement is also found between the polymer reference interaction site model (PRISM theory) and the UA MD simulations. The intermolecular structure is examined experimentally using an appropriately weighted radial distribution function and with theory and simulation using intermolecular site/site pair correlation functions. Finally, experiment, simulation, and theory show systematic increases in the chain/chain packing distances in the siloxanes as the number of sites in the pendant side chains is increased.« less

What Are Plans For?

DTIC Science & Technology

1988-09-01

does determine an agent’s actions? Answering this question is the job of a theory of activity. After briefly summarizing our understanding of activity in...this section, we will return to the question of the role of plans in activity. Our theory of activity has two interconstraining parts: a theory of...cognitive machinery and a theory of the dynamics or regularly occurring patterns of activity. In studying people we ask (i) how is ordinary human

Structure, Agency, Complexity Theory and Interdisciplinary Research in Education Studies

ERIC Educational Resources Information Center

Smith, John A.

2013-01-01

This article argues that Education Studies needs to develop its existing interdisciplinarity understanding of structures and agencies by giving greater attention to the modern process theories of self-organisation in the physical, biological, psychological and social sciences, sometimes given the umbrella term "complexity theory". The…

Highly Structured Duets in the Song of the South American Hornero

NASA Astrophysics Data System (ADS)

Laje, Rodrigo; Mindlin, Gabriel B.

2003-12-01

The South American Hornero (Furnarius rufus) is a suboscine bird widely known for its mud-made, oven-looking nest. Beyond their architectural skills, the male and female Horneros sing in highly structured duets. The analysis of field recordings reported in this work reveals that as the male increases the note production rate the female responds by switching to different locking states: the ones predicted by the theory of nonlinear forced oscillators. This gives the duet a most appealing rhythm, and unveils the nonlinear nature of the underlying brain activity needed to generate the song.

Analysing teachers' operations when teaching students: what constitutes scientific theories?

NASA Astrophysics Data System (ADS)

Holmqvist, Mona O.; Olander, Clas

2017-05-01

The aim of the study is to analyse teachers' efforts to develop secondary school students' knowledge and argumentation skills of what constitutes scientific theories. The analysis is based on Leontiev's three-level structure of activity (activity, action, and operation), as these levels correspond to the questions why, what, and how content is taught. The unit of analysis was a school development project in science education, where design-based interventions were conducted. Data comprised notes and minutes from eight meetings, plans, and video recordings of the lessons, and a written teacher evaluation. The teachers' (n = 7) learning actions were analysed to identify (a) concept formation in science education, (b) expressions of agency, (c) discursive manifestations of contradictions, and (d) patterns of interaction during the science interventions. Three lessons on what constitutes scientific theories were implemented in three different student groups (n = 24, 23, 24), framed by planning and evaluation meetings for each lesson. The results describe (1) the ways in which teachers became more skilled at ensuring instruction met their students' needs and (2) the ways in which teachers' operations during instruction changed as a result of their developed knowledge of how to express the content based on theoretical assumptions.