Density functional theory and ab initio molecular dynamics study of NO adsorption on Pd(111) and Pt(111) surfaces

The origin of the unique geometry for nitric oxide (NO) adsorption on Pd(111) and Pt(111) surfaces as well as the effect of temperature were studied by density functional theory calculations and ab initio molecular dynamics at finite temperature. We found that at low coverage, the adsorption geometry is determined by electronic interactions, depending sensitively on the adsorption sites and coverages, and the effect of temperature on geometries is significant. At coverage of 0.25 monolayer (ML), adsorbed NO at hollow sites prefer an upright configuration, while NO adsorbed at top sites prefer a tilting configuration. With increase in the coverage up to 0.50 ML, the enhanced steric repulsion lead to the tilting of hollow NO. We found that the tilting was enhanced by the thermal effects. At coverage of 0.75 ML with p(2 x 2)-3NO(fcc+hcp+top) structure, we found that there was no preferential orientation for tilted top NO. The interplay of the orbital hybridization, thermal effects, steric repulsion, and their effects on the adsorption geometries were highlighted at the end.

Impulse-response function of splanchnic circulation with model-independent constraints: theory and experimental validation

Modeling physiological processes using tracer kinetic methods requires knowledge of the time course of the tracer concentration in blood supplying the organ. For liver studies, however, inaccessibility of the portal vein makes direct measurement of the hepatic dual-input function impossible in humans. We want to develop a method to predict the portal venous time-activity curve from measurements of an arterial time-activity curve. An impulse-response function based on a continuous distribution of washout constants is developed and validated for the gut. Experiments with simultaneous blood sampling in aorta and portal vein were made in 13 anesthetized pigs following inhalation of intravascular [O-15] CO or injections of diffusible 3-O[ C-11] methylglucose (MG). The parameters of the impulse-response function have a physiological interpretation in terms of the distribution of washout constants and are mathematically equivalent to the mean transit time ( T) and standard deviation of transit times. The results include estimates of mean transit times from the aorta to the portal vein in pigs: (T) over bar = 0.35 +/- 0.05 min for CO and 1.7 +/- 0.1 min for MG. The prediction of the portal venous time-activity curve benefits from constraining the regression fits by parameters estimated independently. This is strong evidence for the physiological relevance of the impulse-response function, which includes asymptotically, and thereby justifies kinetically, a useful and simple power law. Similarity between our parameter estimates in pigs and parameter estimates in normal humans suggests that the proposed model can be adapted for use in humans.

Decision Support for Energy Contracts Negotiation with Game Theory and Adaptive Learning

This paper presents a decision support methodology for electricity market players’ bilateral contract negotiations. The proposed model is based on the application of game theory, using artificial intelligence to enhance decision support method’s adaptive features. This model is integrated in AiD-EM (Adaptive Decision Support for Electricity Markets Negotiations), a multi-agent system that provides electricity market players with strategic behavior capabilities to improve their outcomes from energy contracts’ negotiations. Although a diversity of tools that enable the study and simulation of electricity markets has emerged during the past few years, these are mostly directed to the analysis of market models and power systems’ technical constraints, making them suitable tools to support decisions of market operators and regulators. However, the equally important support of market negotiating players’ decisions is being highly neglected. The proposed model contributes to overcome the existing gap concerning effective and realistic decision support for electricity market negotiating entities. The proposed method is validated by realistic electricity market simulations using real data from the Iberian market operator—MIBEL. Results show that the proposed adaptive decision support features enable electricity market players to improve their outcomes from bilateral contracts’ negotiations.

Using problem-based learning for introducing producer theory and market structure in intermediate microeconomics

This paper shows how instructors can use the problem‐based learning method to introduce producer theory and market structure in intermediate microeconomics courses. The paper proposes a framework where different decision problems are presented to students, who are asked to imagine that they are the managers of a firm who need to solve a problem in a particular business setting. In this setting, the instructors’ role isto provide both guidance to facilitate student learning and content knowledge on a just‐in‐time basis

Relaxation times in a bistable system with parametric, white noise: Theory and experiment

We consider the effects of external, multiplicative white noise on the relaxation time of a general representation of a bistable system from the points of view provided by two, quite different, theoretical approaches: the classical Stratonovich decoupling of correlations and the new method due to Jung and Risken. Experimental results, obtained from a bistable electronic circuit, are compared to the theoretical predictions. We show that the phenomenon of critical slowing down appears as a function of the noise parameters, thereby providing a correct characterization of a noise-induced transition.

Native women, theory and research : contexts and contestations

In this thesis I outline a critical approach to interpreting the considerable academic literature on Aboriginal women in North America. I locate the scholarship concerning Native women within an understanding of three developments related to a philosophy of science: (I) paradigmatic shifts concerning the philosophy of science, (2) materialist-idealist debates and (3) transitions in feminist theory characterized by what is tenned the shift from second to third wave feminism. My exploration of emergent themes suggests that the elements indicated above provide overlapping frameworks within which most scholarship about Indigenous women is positioned. I illustrate my finding that employing critical discourse analysis and postcolonial feminism as both method and theory provides a useful approach in attending to intersecting experiences of 'race, class, and gender.' I view these intersecting experiences as central to the socio-political positioning of Indigenous women within contemporary feminist theorizing. I conclude my thesis by reflecting on the conceptual struggles I experienced in fonnulating and organizing the thesis and the significance of my underlying epistemological position and value-orientation as both a feminist and Native woman.

Adult Learning in the Transformational Environments of the Digital Revolution: Connecting Theory and Practice

The purpose of this study was to investigate the learning preferences and the post-secondary educational experiences of a group of Net-Gen adult learners, aged between 18 and 35, currently working in the knowledge economy workplace, and their assessment of how adequately they were prepared to meet the requirements of the knowledge economy workplace. This study utilized an explanatory mixed-method research design. Participants completed a questionnaire providing information on their self-reported learning style preferences, their use of digital tools for formal and informal learning, their use of digital technologies in postsecondary educational experiences, and their use of digital technologies in their workplace. Four volunteers from the questionnaire respondents were selected to participate in interviews based on the diversity of their experiences in higher education, including digital environments, and the diversity of their knowledge economy workplaces. Data collected from the questionnaire were analyzed for descriptive and demographic statistics, and categorized so that common patterns could be identified from information gathered from the online questionnaire and interviews. Findings based on this study indicated that these Net-Gen adult learners were fluent with all types of digital technologies in collaborative environments, expecting their educational experiences to provide a similar experience. Participants clearly expressed an understanding that digital/collaborative aptitudes are essential to successful employment in the knowledge economy workplace. The findings of this study indicated that the majority of participants felt that their post-secondary educational experiences did not adequately prepare them to meet the expectations of this type of working environment.

Efficient estimation using the characteristic function : theory and applications with high frequency data

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STUDIES ON THE STRESS FLUCTUATIONS IN SHEARED STOKESIAN SUSPENSIONS USING CHAOS THEORY AND NONLINEAR DYNAMICS

The thesis report results obtained from a detailed analysis of the fluctuations of the rheological parameters viz. shear and normal stresses, simulated by means of the Stokesian Dynamics method, of a macroscopically homogeneous sheared suspension of neutrally buoyant non-Brownian suspension of identical spheres in the Couette gap between two parallel walls in the limit of vanishingly small Reynolds numbers using the tools of non-linear dynamics and chaos theory for a range of particle concentration and Couette gaps. The thesis used the tools of nonlinear dynamics and chaos theory viz. average mutual information, space-time separation plots, visual recurrence analysis, principal component analysis, false nearest-neighbor technique, correlation integrals, computation of Lyapunov exponents for a range of area fraction of particles and for different Couette gaps. The thesis observed that one stress component can be predicted using another stress component at the same area fraction. This implies a type of synchronization of one stress component with another stress component. This finding suggests us to further analysis of the synchronization of stress components with another stress component at the same or different area fraction of particles. The different model equations of stress components for different area fraction of particles hints at the possible existence a general formula for stress fluctuations with area fraction of particle as a parameter

Finite size effects on the electrical properties of sol–gel synthesized CoFe2O4 powders: deviation from Maxwell–Wagner theory and evidence of surface polarization effects

Fine particles of cobalt ferrite were synthesized by the sol–gel method. Subsequent heat treatment at different temperatures yielded cobalt ferrites having different grain sizes. X-ray diffraction studies were carried out to elucidate the structure of all the samples. Dielectric permittivity and ac conductivity of all the samples were evaluated as a function of frequency, temperature and grain size. The variation of permittivity and ac conductivity with frequency reveals that the dispersion is due to Maxwell–Wagner type interfacial polarization in general, with a noted variation from the expected behaviour for the cold synthesized samples. High permittivity and conductivity for small grains were explained on the basis of the correlated barrier-hopping model

Using problem-based learning for introducing producer theory and market structure in intermediate microeconomics

This paper shows how instructors can use the problem‐based learning method to introduce producer theory and market structure in intermediate microeconomics courses. The paper proposes a framework where different decision problems are presented to students, who are asked to imagine that they are the managers of a firm who need to solve a problem in a particular business setting. In this setting, the instructors’ role is to provide both guidance to facilitate student learning and content knowledge on a just‐in‐time basis

Population subdivision and molecular sequence variation: Theory and analysis of Drosophila ananassae data

Population subdivision complicates analysis of molecular variation. Even if neutrality is assumed, three evolutionary forces need to be considered: migration, mutation, and drift. Simplification can be achieved by assuming that the process of migration among and drift within subpopulations is occurring fast compared to Mutation and drift in the entire population. This allows a two-step approach in the analysis: (i) analysis of population subdivision and (ii) analysis of molecular variation in the migrant pool. We model population subdivision using an infinite island model, where we allow the migration/drift parameter Theta to vary among populations. Thus, central and peripheral populations can be differentiated. For inference of Theta, we use a coalescence approach, implemented via a Markov chain Monte Carlo (MCMC) integration method that allows estimation of allele frequencies in the migrant pool. The second step of this approach (analysis of molecular variation in the migrant pool) uses the estimated allele frequencies in the migrant pool for the study of molecular variation. We apply this method to a Drosophila ananassae sequence data set. We find little indication of isolation by distance, but large differences in the migration parameter among populations. The population as a whole seems to be expanding. A population from Bogor (Java, Indonesia) shows the highest variation and seems closest to the species center.

Bifurcations and state changes in the human alpha rhythm: Theory and experiment

Despite many decades investigating scalp recordable 8–13-Hz (alpha) electroencephalographic activity, no consensus has yet emerged regarding its physiological origins nor its functional role in cognition. Here we outline a detailed, physiologically meaningful, theory for the genesis of this rhythm that may provide important clues to its functional role. In particular we find that electroencephalographically plausible model dynamics, obtained with physiological admissible parameterisations, reveals a cortex perched on the brink of stability, which when perturbed gives rise to a range of unanticipated complex dynamics that include 40-Hz (gamma) activity. Preliminary experimental evidence, involving the detection of weak nonlinearity in resting EEG using an extension of the well-known surrogate data method, suggests that nonlinear (deterministic) dynamics are more likely to be associated with weakly damped alpha activity. Thus rather than the “alpha rhythm” being an idling rhythm it may be more profitable to conceive it as a readiness rhythm.

Retrieval of phytoplankton size from bio-optical measurements: theory and applications

The absorption coefficient of a substance distributed as discrete particles in suspension is less than that of the same material dissolved uniformly in a medium—a phenomenon commonly referred to as the flattening effect. The decrease in the absorption coefficient owing to flattening effect depends on the concentration of the absorbing pigment inside the particle, the specific absorption coefficient of the pigment within the particle, and on the diameter of the particle, if the particles are assumed to be spherical. For phytoplankton cells in the ocean, with diameters ranging from less than 1 µm to more than 100 µm, the flattening effect is variable, and sometimes pronounced, as has been well documented in the literature. Here, we demonstrate how the in vivo absorption coefficient of phytoplankton cells per unit concentration of its major pigment, chlorophyll a, can be used to determine the average cell size of the phytoplankton population. Sensitivity analyses are carried out to evaluate the errors in the estimated diameter owing to potential errors in the model assumptions. Cell sizes computed for field samples using the model are compared qualitatively with indirect estimates of size classes derived from high performance liquid chromatography data. Also, the results are compared quantitatively against measurements of cell size in laboratory cultures. The method developed is easy-to-apply as an operational tool for in situ observations, and has the potential for application to remote sensing of ocean colour data.