Adsorption of carbon dioxide and nitrogen on single-layer aluminum nitride nanostructures studied by density functional theory

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.

The effect of Fe doping on adsorption of CO2/N2within carbon nanotubes : a density functional theory study with dispersion corrections

An ab initio density functional theory (DFT) study with correction for dispersive interactions was performed to study the adsorption of N2 and CO2 inside an (8, 8) single-walled carbon nanotube. We find that the approach of combining DFT and van der Waals correction is very effective for describing the long-range interaction between N2/CO2 and the carbon nanotube (CNT). Surprisingly, exohedral doping of an Fe atom onto the CNT surface will only affect the adsorption energy of the quadrupolar CO2 molecule inside the CNT (20–30%), and not that of molecular N2. Our results suggest the feasibility of enhancement of CO2/N2 separation in CNT-based membranes by using exohedral doping of metal atoms.

The catalytic role of an isolated-Ti atom in the hydrogenation of Ti-doped Al(001) surface : An ab initio density functional theory calculation

Recent work [S. Chaudhuri, J.T. Muckerman, J. Phys. Chem. B 109 (2005) 6952] reported that two Ti-substituted atoms on an Al(0 0 1) surface can form a catalytically active site for the dissociation of H2, but the diffusion barrier of atomic H away from Ti site is as high as 1.57 eV. By using ab initio density functional calculations, we found that two hydrogen molecules can dissociate on isolated-Ti atom doped Al(0 0 1) surface with small activation barriers (0.21 and 0.235 eV for first and second H2, respectively). Additionally, the diffusion barrier of atomic H away from Ti site is also moderate (0.47 eV). These results contribute further towards understanding the improved kinetics observed in recycling of hydrogen with Ti-doped NaAlH4.

Van der Waals-corrected density functional theory : benchmarking for hydrogen–nanotube and nanotube–nanotube interactions

Density functional theory (DFT) is a powerful approach to electronic structure calculations in extended systems, but suffers currently from inadequate incorporation of long-range dispersion, or Van der Waals (VdW) interactions. VdW-corrected DFT is tested for interactions involving molecular hydrogen, graphite, single-walled carbon nanotubes (SWCNTs), and SWCNT bundles. The energy correction, based on an empirical London dispersion term with a damping function at short range, allows a reasonable physisorption energy and equilibrium distance to be obtained for H2 on a model graphite surface. The VdW-corrected DFT calculation for an (8, 8) nanotube bundle reproduces accurately the experimental lattice constant. For H2 inside or outside an (8, 8) SWCNT, we find the binding energies are respectively higher and lower than that on a graphite surface, correctly predicting the well known curvature effect. We conclude that the VdW correction is a very effective method for implementing DFT calculations, allowing a reliable description of both short-range chemical bonding and long-range dispersive interactions. The method will find powerful applications in areas of SWCNT research where empirical potential functions either have not been developed, or do not capture the necessary range of both dispersion and bonding interactions.

BWW ontology as a lens on IS design theory: Extending the design science research roadmap

The Design Science Research Roadmap (DSR-Roadmap) [1] aims to give detailed methodological guidance to novice researchers in Information Systems (IS) DSR. Focus group evaluation, one phase of the overall study, of the evolving DSR-Roadmap revealed that a key difficulty faced by both novice and expert researchers in DSR, is abstracting design theory from design. This paper explores the extension of the DSR-Roadmap by employing IS deep structure ontology (BWW [2-4]) as a lens on IS design to firstly yield generalisable design theory, specifically 'IS Design Theory' (ISDT) elements [5]. Consideration is next given to the value of BWW in the application of the design theory by practitioners. Results of mapping BWW constructs to ISDT elements suggest that the BWW is promising as a common language between design researchers and practitioners, facilitating both design theory and design implementation

The getting of wisdom : the future of PM university education in Australia

The dynamic and complex nature of project management (PM) in Australia provides exciting opportunities for universities to that are willing to actively engage with their corporate partners and other key stakeholders to develop program and course offerings that simultaneously address the needs of students, employers, and other stakeholders and further the current body of PM knowledge and research. This article identifies key challenges and opportunities for the future direction of PM university education. This draws on descriptions of successful program models, examining teaching on PM skills on generic business and engineering degrees, dedicated graduate masters programs in PM, doctoral research programs in PM, and forms of effective collaboration between industry and academia.

What is a good project manager? Reconceptualizing the “do” : an Aristotelian perspective

In Social Science (Organization Studies, Economics, Management Science, Strategy, International Relations, Political Science…) the quest for addressing the question “what is a good practitioner?” has been around for centuries, with the underlying assumptions that good practitioners should lead organizations to higher levels of performance. Hence to ask “what is a good “captain”?” is not a new question, we should add! (e.g. Tsoukas & Cummings, 1997, p. 670; Söderlund, 2004, p. 190). This interrogation leads to consider problems such as the relations between dichotomies Theory and Practice, rigor and relevance of research, ways of knowing and knowledge forms. On the one hand we face the “Enlightenment” assumptions underlying modern positivist Social science, grounded in “unity-of-science dream of transforming and reducing all kinds of knowledge to one basic form and level” and cause-effects relationships (Eikeland, 2012, p. 20), and on the other, the postmodern interpretivist proposal, and its “tendency to make all kinds of knowing equivalent” (Eikeland, 2012, p. 20). In the project management space, this aims at addressing one of the fundamental problems in the field: projects still do not deliver their expected benefits and promises and therefore the socio-economical good (Hodgson & Cicmil, 2007; Bredillet, 2010, Lalonde et al., 2012). The Cartesian tradition supporting projects research and practice for the last 60 years (Bredillet, 2010, p. 4) has led to the lack of relevance to practice of the current conceptual base of project management, despite the sum of research, development of standards, best & good practices and the related development of project management bodies of knowledge (Packendorff, 1995, p. 319-323; Cicmil & Hodgson, 2006, p. 2–6, Hodgson & Cicmil, 2007, p. 436–7; Winter et al., 2006, p. 638). Referring to both Hodgson (2002) and Giddens (1993), we could say that “those who expect a “social-scientific Newton” to revolutionize this young field “are not only waiting for a train that will not arrive, but are in the wrong station altogether” (Hodgson, 2002, p. 809; Giddens, 1993, p. 18). While, in the postmodern stream mainly rooted in the “practice turn” (e.g. Hällgren & Lindahl, 2012), the shift from methodological individualism to social viscosity and the advocated pluralism lead to reinforce the “functional stupidity” (Alvesson & Spicer, 2012, p. 1194) this postmodern stream aims at overcoming. We suggest here that addressing the question “what is a good PM?” requires a philosophy of practice perspective to complement the “usual” philosophy of science perspective. The questioning of the modern Cartesian tradition mirrors a similar one made within Social science (Say, 1964; Koontz, 1961, 1980; Menger, 1985; Warry, 1992; Rothbard, 1997a; Tsoukas & Cummings, 1997; Flyvbjerg, 2001; Boisot & McKelvey, 2010), calling for new thinking. In order to get outside the rationalist ‘box’, Toulmin (1990, p. 11), along with Tsoukas & Cummings (1997, p. 655), suggests a possible path, summarizing the thoughts of many authors: “It can cling to the discredited research program of the purely theoretical (i.e. “modern”) philosophy, which will end up by driving it out of business: it can look for new and less exclusively theoretical ways of working, and develop the methods needed for a more practical (“post-modern”) agenda; or it can return to its pre-17th century traditions, and try to recover the lost (“pre-modern”) topics that were side-tracked by Descartes, but can be usefully taken up for the future” (Toulmin, 1990, p. 11). Thus, paradoxically and interestingly, in their quest for the so-called post-modernism, many authors build on “pre-modern” philosophies such as the Aristotelian one (e.g. MacIntyre, 1985, 2007; Tsoukas & Cummings, 1997; Flyvbjerg, 2001; Blomquist et al., 2010; Lalonde et al., 2012). It is perhaps because the post-modern stream emphasizes a dialogic process restricted to reliance on voice and textual representation, it limits the meaning of communicative praxis, and weaking the practice because it turns away attention from more fundamental issues associated with problem-definition and knowledge-for-use in action (Tedlock, 1983, p. 332–4; Schrag, 1986, p. 30, 46–7; Warry, 1992, p. 157). Eikeland suggests that the Aristotelian “gnoseology allows for reconsidering and reintegrating ways of knowing: traditional, practical, tacit, emotional, experiential, intuitive, etc., marginalised and considered insufficient by modernist [and post-modernist] thinking” (Eikeland, 2012, p. 20—21). By contrast with the modernist one-dimensional thinking and relativist and pluralistic post-modernism, we suggest, in a turn to an Aristotelian pre-modern lens, to re-conceptualise (“re” involving here a “re”-turn to pre-modern thinking) the “do” and to shift the perspective from what a good PM is (philosophy of science lens) to what a good PM does (philosophy of practice lens) (Aristotle, 1926a). As Tsoukas & Cummings put it: “In the Aristotelian tradition to call something good is to make a factual statement. To ask, for example, ’what is a good captain’?’ is not to come up with a list of attributes that good captains share (as modem contingency theorists would have it), but to point out the things that those who are recognized as good captains do.” (Tsoukas & Cummings, 1997, p. 670) Thus, this conversation offers a dialogue and deliberation about a central question: What does a good project manager do? The conversation is organized around a critic of the underlying assumptions supporting the modern, post-modern and pre-modern relations to ways of knowing, forms of knowledge and “practice”.

Life Drama Papua New Guinea : contextualising practice

This article presents the Life Drama project as a case study in how theoretical and contextual factors may inform the development of an applied theatre initiative. Life Drama is a workshop-based, participatory form of applied theatre and performance being developed in Papua New Guinea. At this time, the aim of Life Drama is to address the gap between ‘awareness’and behaviour change in relation to sexual health, particularly HIV. The paper situates Life Drama within three fields of theory and practice – applied theatre, theatre for development and HIVeducation – and critically reflects on the ways in which this program is attempting to meet key challenges identified in the literatures of these fields.

“Yarning” as a method for community-based health research with indigenous women : the indigenous women's wellness research program

This project explores yarning as a methodology for understanding health and wellness from an indigenous woman's perspective. Previous research exploring indigenous Australian women's perspectives have used traditional Western methodologies and have often been felt by the women themselves to be inappropriate and ineffective in gathering information and promoting discussion. This research arose from the indigenous women themselves, and resulted in the exploration of using yarning as a methodology. Yarning is a conversational process that involves the sharing of stories and the development of knowledge. It prioritizes indigenous ways of communicating, in that it is culturally prescribed, cooperative, and respectful. The authors identify different types of yarning that are relevant throughout their research, and explain two types of yarning—family yarning and cross-cultural yarning—which have not been previously identified in research literature. This project found that yarning as a research method is appropriate for community-based health research with indigenous Australian women. This may be an important finding for health professionals and researchers to consider when working and researching with indigenous women from other countries.

Attitudes of future special education teachers toward gifted students and their education

Saudi Arabian education is undergoing substantial reform in the context of a nation transitioning from a resource-rich economy to a knowledge economy. Gifted students are important human resources for such developing countries. However, there are some concerns emanating from the international literature that gifted students have been neglected in many schools due to teachers’ attitudes toward them. The literature shows that future teachers also hold similar negative attitudes, especially those in Special Education courses who, as practicing teachers, are often responsible for supporting the gifted education process. The purpose of this study was to explore whether these attitudes are held by future special education teachers in Saudi Arabia, and how the standard gifted education course, delivered as part of their program, impacts on their attitudes toward gifted students. The study was strongly influenced by the Theory of Reasoned Action (Ajzen, 1980, 2012) and the Theory of Personal Knowledge (Polanyi, 1966), which both suggest that attitudes are related to people’s (i.e. teachers’) beliefs. A mixed methods design was used to collect quantitative and qualitative data from a cohort of students enrolled in a teacher education program at a Saudi Arabian university. The program was designed for students majoring in special education. The quantitative component of the study involved an investigation of a cohort of future special education teachers taking a semester-long course in gifted education. The data were primarily sourced from a standard questionnaire instrument modified in the Arabic language, and supplemented with questions that probed the future teachers’ attitudes toward gifted children. The participants, 90 special education future teachers, were enrolled in an introductory course about gifted education. The questionnaire contained 34 items from the "Opinions about the Gifted and Their Education" (Gagné, 1991) questionnaire, utilising a five-point Likert scale. The quantitative data were analysed through the use of descriptive statistics, Spearman correlation Coefficients, Paired Samples t-test, and Multiple Linear Regression. The qualitative component focussed on eight participants enrolled in the gifted education course. The primary source of the qualitative data was informed by individual semi-structured interviews with each of these participants. The findings, based on both the quantitative and qualitative data, indicated that the majority of future special education teachers held, overall, slightly positive attitudes toward gifted students and their education. However, the participants were resistant to offering special services for the gifted within the regular classroom, even when a comparison was made on equity grounds with disabled students. While the participants held ambivalent attitudes toward ability grouping, their attitudes were positive toward grade acceleration. Further, the majority agreed that gifted students are likely to be rejected by their teachers. Despite such judgments, they considered the gifted to be a valuable resource for Saudi society. Differences within the cohort were found when two variables emerged as potential predictors of attitude: age, experience, and participants’ hometown. The younger (under 25 years old) future special education teachers, with no internship or school practice experience, held more positive attitudes toward the gifted students, with respect to their general needs, than did the older participants with previous school experiences. Additionally, participants from a rural region were more resistant toward gifted education than future teachers from urban areas. The findings also indicated that the attitudes of most of the participants were significantly improved, as a result of the course, toward ability grouping such as special classes and schools, but remained highly concerned about differentiation within regular classrooms with either elitism or time pressure. From the findings, it can be confirmed that a lectured-based course can serve as a starting point from which to focus future teachers’ attention on the varied needs of the gifted, and as a conduit for learning about special services for the gifted. However, by itself, the course appears to have minimal influence on attitudes toward differentiation. As a consequence, there is merit in its redevelopment, and the incorporation of more practical opportunities for future teachers to experience the teaching of the gifted.

Indigenous/digital heterogeneities : an actor-network-theory approach

This thesis analysed the theoretical and ontological issues of previous scholarship concerning information technology and indigenous people. As an alternative, the thesis used the framework of actor-network-theory, especially through historiographical and ethnographic techniques. The thesis revealed an assemblage of indigenous/digital enactments striving for relevance and avoiding obsolescence. It also recognised heterogeneities- including user-ambivalences, oscillations, noise, non-coherences and disruptions - as part of the milieu of the daily digital lives of indigenous people. By taking heterogeneities into account, the thesis ensured that the data “speaks for itself” and that social inquiry is not overtaken by ideology and ontology.

Quantum one-time programs

A one-time program is a hypothetical device by which a user may evaluate a circuit on exactly one input of his choice, before the device self-destructs. One-time programs cannot be achieved by software alone, as any software can be copied and re-run. However, it is known that every circuit can be compiled into a one-time program using a very basic hypothetical hardware device called a one-time memory. At first glance it may seem that quantum information, which cannot be copied, might also allow for one-time programs. But it is not hard to see that this intuition is false: one-time programs for classical or quantum circuits based solely on quantum information do not exist, even with computational assumptions. This observation raises the question, "what assumptions are required to achieve one-time programs for quantum circuits?" Our main result is that any quantum circuit can be compiled into a one-time program assuming only the same basic one-time memory devices used for classical circuits. Moreover, these quantum one-time programs achieve statistical universal composability (UC-security) against any malicious user. Our construction employs methods for computation on authenticated quantum data, and we present a new quantum authentication scheme called the trap scheme for this purpose. As a corollary, we establish UC-security of a recent protocol for delegated quantum computation.