914 resultados para Central Nucleus Theory
Resumo:
We report a comprehensive theoretical study on reaction of methane by Fe4 cluster. This Letter gains insight into the mechanism of the reaction and indicate the Fe4 cluster has strong catalytic effect on the activation reaction of methane. In detail, the results show the cleavage of the first C–H bond is both an energetically and kinetically favourable process and the breaking of the second C–H is the rate-determining step. Moreover, our Letter demonstrates that the different cluster size of iron can not only determine the catalytic activity of methane but also control the product selectivity.
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The practical number of charge carriers loaded is crucial to the evaluation of the capacity performance of carbon-based electrodes in service, and cannot be easily addressed experimentally. In this paper, we report a density functional theory study of charge carrier adsorption onto zigzag edge-shaped graphene nanoribbons (ZGNRs), both pristine and incorporating edge substitution with boron, nitrogen or oxygen atoms. All edge substitutions are found to be energetically favorable, especially in oxidized environments. The maximal loading of protons onto the substituted ZGNR edges obeys a rule of [8-n-1], where n is the number of valence electrons of the edge-site atom constituting the adsorption site. Hence, a maximum charge loading is achieved with boron substitution. This result correlates in a transparent manner with the electronic structure characteristics of the edge atom. The boron edge atom, characterized by the most empty p band, facilitates more than the other substitutional cases the accommodation of valence electrons transferred from the ribbon, induced by adsorption of protons. This result not only further confirms the possibility of enhancing charge storage performance of carbon-based electrochemical devices through chemical functionalization but also, more importantly, provides the physical rationale for further design strategies.
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Heteroatom doping on the edge of graphene may serve as an effective way to tune chemical activity of carbon-based electrodes with respect to charge carrier transfer in an aqueous environment. In a step towards developing mechanistic understanding of this phenomenon, we explore herein mechanisms of proton transfer from aqueous solution to pristine and doped graphene edges utilizing density functional theory. Atomic B-, N-, and O- doped edges as well as the native graphene are examined, displaying varying proton affinities and effective interaction ranges with the H3O+ charge carrier. Our study shows that the doped edges characterized by more dispersive orbitals, namely boron and nitrogen, demonstrate more energetically favourable charge carrier exchange compared with oxygen, which features more localized orbitals. Extended calculations are carried out to examine proton transfer from the hydronium ion in the presence of explicit water, with results indicating that the basic mechanistic features of the simpler model are unchanged.
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This thematic issue on education and the politics of becoming focuses on how a Multiple Literacies Theory (MLT) plugs into practice in education. MLT does this by creating an assemblage between discourse, text, resonance and sensations. What does this produce? Becoming AND how one might live are the product of an assemblage (May, 2005; Semetsky, 2003). In this paper, MLT is the approach that explores the connection between educational theory and practice through the lens of an empirical study of multilingual children acquiring multiple writing systems simultaneously. The introduction explicates discourse, text, resonance, sensation and becoming. The second section introduces certain Deleuzian concepts that plug into MLT. The third section serves as an introduction to MLT. The fourth section is devoted to the study by way of a rhizoanalysis. Finally, drawing on the concept of the rhizome, this article exits with potential lines of flight opened by MLT. These are becomings which highlight the significance of this work in terms of transforming not only how literacies are conceptualized, especially in minority language contexts, but also how one might live.
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This project was a step forward in developing and evaluating a novel, mathematical model that can deduce the meaning of words based on their use in language. This model can be applied to a wide range of natural language applications, including the information seeking process most of us undertake on a daily basis.
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Boards of directors are key governancemechanisms in organizations and fulfill twomain tasks:monitoringmanagers and firm performance, and providing advice and access to resources. In spite of a wealth of researchmuch remains unknown about how boards attend to the two tasks. This study investigates whether organizational (firm profitability) and environmental factors (industry regulation) affect board task performance. The data combine CEOs' responses to a questionnaire, and archival data from a sample of large Italian firms. Findings show that past firm performance is negatively associatedwith board monitoring and advice tasks; greater industry regulation enhances perceived board task performance; board monitoring and advice tasks tend to reinforce each other, despite their theoretical and practical distinction.
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Due to the chronic shortages of GPs in Australian rural and remote regions, considerable numbers of international medical graduates (IMG) have been recruited. IMG experience many difficulties when relocating to Australia with one of the most significant being effective GP-patient communication. Given that this is essential for effective consultation it can have a substantial impact on health care. A purposive sample of seven practising GPs (five IMG, two Australian-trained doctors (ATD)) was interviewed using a semistructured face-to-face interviewing technique. GPs from Nigeria, Egypt, United Kingdom, India, Singapore and Australia participated. Interviews were transcribed and then coded. The authors used qualitative thematic analysis of interview transcripts to identify common themes. IMG-patient communication barriers were considered significant in the Wheatbelt region as identified by both IMG and ATD. ATD indicated they were aware of IMG-patient communication issues resulting in subsequent consults with patients to explain results and diagnoses. Significantly, a lack of communication between ATD and IMG also emerged, creating a further barrier to effective communication. Analysis of the data generated several important findings that rural GP networks should consider when integrating new IMG into the community. Addressing the challenges related to cross-cultural differences should be a priority, in order to enable effective communication. More open communication between ATD and IMG about GP-patient communication barriers and education programs around GP-patient communication would help both GP and patient satisfaction.
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This research studies information systems that adapt to the context in which they are used and provides recommendations on how the design of such systems can be improved. This thesis covers the problem of context-awareness via two case studies in the insurance and transportation industries. The study highlights shortcomings in the understanding of the relationship between information systems and context. Furthermore, it presents a new, theory-informed approach to design, and provides guidance for system developers seeking to implement context-aware information systems.
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Reading plays an important role in establishing lifelong learning and providing the reader with an avenue to new experiences and a language with which to express their ideas and feelings (Owen 2003; Hamston & Love 2005). In particular adolescents need a language that allows them to 'play with their identities in a safe and controlled manner to explore who they want to be in this ever changing world' (Koss & Teale 2009, 569). Block (1995) advances that there is a distinct correlation between what we read and how we live in the world, and argues 'if what we read influences our identity in the world, the ways we are able to imagine and live in the world, then there is some responsibility to address these various texts, their readers and possible reading experiences' (Koss & Teale 2009, 569). Within my research I attempt to take on this responsibility by establishing a connection between reluctant adolescent male readers, and their reading experiences and by using their opinions to create a novella that seeks to more fully engage them. Centred within the larger debate about boys and books are two central discussions: why don't boys read and what should boys read? While a number of reasons why adolescent boys don't read are mentioned in this paper and it might not be possible to fully account for why many are reluctant readers, it is possible to argue that specific forms of literature addressing certain themes and topics relevant to the age group might appeal to reluctant readers. The conceptual framework for this research was structured using a mixed-method approach consisting of four phases. In positioning my research for determining literature that reluctant readers may want to read I draw on a variety of material which tends to support the longevity of S.E Hinton's (1967) argument that 'teenagers today, want to read about teenagers today' (cited in Smith & Wilhelm 2002, 6). My practice-based research was conducted within a high school in Brisbane, Australia. Six participants were selected and required to read three recently published Australian Young Adult novels, and opinion was collected via semi-structured interviews on these case studies. Grounded Theory (Charmaz 2003; Charmaz 2006; Glaser & Strauss 2011) informed the design of the questions, and the process of concurrent interviews and analysis of opinion. This analysis led to construction of my theory: adolescent male reluctant readers want to read about female relationships and family conflict within a story that consists of an adventure that, although unlikely to happen, could happen. From this study there are two main contributions, which have theoretical and practical implications for stakeholders with a vested interest in the discussion regarding boys and books. First, this study, through the research methodology, presents key findings that indicate that reluctant readers are interested in realistic texts addressing themes that will help with the construction of, and understanding of, their own lives. Secondly, the grounded theory derived from these findings is applied to my own praxis and my creative artefact (Duende) is included with this exegesis as a text intended to create a connection between engaging texts and adolescent male reluctant readers.
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The research reported here addresses the problem of athlete off-field behaviours as they influence sports’ sponsors, particularly the achievement of sponsorship objectives. The question arises because of incidents of sponsorship contract cancellation following news-media reporting of athletes’ off-field behaviours. Two studies are used to investigate the research question; the first establishes the content of news-media reports, and the second tests the effects of news’ reports on athlete, team and sponsor evaluations using an experimental design. Key assumptions of the research are that sponsorship objectives are principally consumer-based and mediated. Models of sponsorship argue that sponsors aim to reach and influence consumers through sponsees. Assuming this pathway exists is central to sponsorship activities. A corollary is that other mediators, in this case the news-media, may also communicate (uncontrollable) messages such that a consumer audience may be told of negative news that may then be associated with the sponsor. When sponsors cancel contracts it is assumed that their goal is to control the links between their brand and a negative referent. Balance theory is used to discuss the potential effects of negative off-field behaviours of athletes on sponsor’s objectives. Heider’s balance theory (1958) explains that individuals prefer to evaluate linked individuals or entities consistently. In the sponsorship context this presents the possibility that a negative evaluation of the athlete’s behaviour will contribute to correspondingly negative evaluations of the athlete’s team and sponsors. A content analysis (Study 1) was used to survey the types of athlete off-field behaviours commonly reported in a newspaper. In order to provide a local context for the research, articles from the Courier Mail were sampled and teams in the National Rugby League (NRL) competition were the focus of the research. The study identified nearly 2000 articles referring to the NRL competition; 258 of those refer to off-field incidents involving athletes. The various types of behaviours reported include assault, sexual assault allegations, driving under the influence of alcohol, illicit drug use, breaches of club rules, and positive off-field activities (i.e., charitable activities). An experiment (Study 2) tested three news’ article stimuli developed from the behaviours identified in Study 1 in a between-subjects design. A measure of Identification with the Team was used as a covariate variable in the Multivariate Analysis of Covariance analysis. Social identity theory suggests that when an individual identifies with a group, their attitudes and behaviours towards both in- and out-group members are modified. Use of Identification with the Team as a covariate acknowledges that respondents will evaluate behaviours differently according to the attribution of those behaviours to an in- or out-group member. Findings of the research suggest that the news’ article stimuli have significant, large effects on evaluations of athlete off-field behaviour and athlete Likability. Consistent with pretest results, charitable fundraising is regarded as extremely positive; the athlete, correspondingly, is likable. Assault is evaluated as extremely negative, and the athlete as unlikable. DUI scores reveal that the athlete’s behaviour is very negative; however, the athlete’s likability was evaluated as neutral. Treatment group does not produce any significant effects on team or sponsor variables. This research also finds that Identification with the Team has significant, large effects on team variables (Attitude toward the Brand and Corporate Image). Identification also has a significant large effect on athlete Likability, but not on Attitude toward the Act. Identification with the Team does not produce any significant effects on sponsor variables. The results of this research suggest that sponsor’s consumer-based objectives are not threatened by newspaper reports linking athlete off-field behaviour with their brand. Evaluations of sponsor variables (Attitude toward the Sponsor’s Brand and Corporate Image) were consistently positive. Variance in that data, however, cannot be attributed to experimental stimuli or Identification with the Team. These results argue that respondents may regard sponsorships, in principle, as good. Although it is good news for sponsors that negative evaluations of athletes will not produce correspondingly negative evaluations of consumer-based sponsorship objectives, the results indicate problems for sponsorship managers. The failure of Identification with the Team to explain sponsor variable variance indicates that the sponsor has not been evaluated as a linked entity in a relationship with the sporting team and athlete in this research. This result argues that the sponsee-mediated affective communication path that sponsors aim use to communicate with desirable publics is not necessarily a path available to them.
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At a time when global consumption and production levels are 25 percent higher than the Earth’s sustainable carrying capacity, there are worldwide calls to find ways to sustain the Earth for this and future generations. A central premise of this study is that education systems have an obligation to participate in this move towards sustainability and can respond by embedding education for sustainability into curricula. This study took early childhood education as its focus due to the teacherresearcher’s own concerns about the state of the planet, coupled with early childhood education’s established traditions of nature-based and child-centred pedagogy. The study explored the experiences of a class of kindergarten children as they undertook a Project Approach to learning about environmental sustainability. The Project Approach is an adaptation of Chard’s work which is situated within a constructivist theoretical framework (Chard, 2011). The Project Approach involves in-depth investigations around an identified topic of interest. It has three phases: introductory, synthesising and culminating phase. The study also investigated the learning journey of the classroom teacher/researcher who broadened her long-held co-constructivist teaching approaches to include transformative practices in order to facilitate curriculum which embedded education for sustainability. While coconstructivist approaches focus on the co-construction of knowledge, transformative practices are concerned with creating change. An action research case study was conducted. This involved twenty-two children who attended an Australian kindergarten. Data were collected and analysed over a seven week period. The study found that young children can be change agents for sustainability when a Project Approach is broadened to include transformative practices. The study also found that the child participants were able to think critically about environmental and sustainability issues, were able to create change in their local contexts, and took on the role of educators to influence others’ environmental behaviours. Another finding was that the teacher-researcher’s participation in the study caused a transformation of both her teaching philosophy and the culture at the kindergarten. An important outcome of the study was the development of a new curriculum model that integrates and has applicability for curriculum development and teacher practice.
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Amonia borane (AB) has been identified as a potential candidate highcapacity hydrogen storage material. This work probes the adsorption and dissociation of AB inside and outside single-walled carbon nanotubes (SWCNTs) within the framework of density functional theory. The dissociation barriers of AB have been calculated and compared with that of the isolated AB molecule. On the basis of the present calculations, no notable improvement results from SWCNT confinement; on the contrary, the dissociation barrier slightly increases with respect to isolated AB.
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First principle calculations for a hexagonal (graphene-like) boron nitride (g-BN) monolayer sheet in the presence of a boron-atom vacancy show promising properties for capture and activation of carbon dioxide. CO2 is found to decompose to produce an oxygen molecule via an intermediate chemisorption state on the defect g-BN sheet. The three stationary states and two transition states in the reaction pathway are confirmed by minimum energy pathway search and frequency analysis. The values computed for the two energy barriers involved in this catalytic reaction after enthalpy correction indicate that the catalytic reaction should proceed readily at room temperature.
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Strong binding of isolated carbon dioxide (CO2) on aluminium nitride (AlN) single walled nanotubes is verified using two different functionals. Two optimized configurations corresponding to physisorption and chemisorption are linked by a low energy barrier, such that the chemisorbed state is accessible and thermodynamically favored at low temperatures. In contrast, N2 is found only to form a physisorbed complex with the AlN nanotube, suggesting the potential application of aluminium nitride based materials for CO2 fixation. The effect of nanotube diameter on gas adsorption properties is also discussed. The diameter is found to have an important effect on the chemisorption of CO2, but has little effect on the physisorption of either CO2 or N2.
Resumo:
The adsorption of carbon dioxide and nitrogen molecules on aluminum nitride (AlN) nanostructures has been explored using first-principle computational methods. Optimized configurations corresponding to physisorption and, subsequentially, chemisorption of CO2 are identified, in contrast to N2, for which only a physisorption structure is found. Transition-state searches imply a low energy barrier between the physisorption and chemisorption states for CO2 such that the latter is accessible and thermodynamically favored at room temperature. The effective binding energy of the optimized chemisorption structure is apparently larger than those for other CO2 adsorptive materials, suggesting the potential for application of aluminum nitride nanostructures for carbon dioxide capture and storage.