A density functional theory study of CO2 and N2 adsorption on aluminium nitride single walled nanotubes

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.

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

A discourse on the non-method

In spite of the activism of professional bodies and researchers, empirical evidence shows that project management still does not deliver the expected benefits and promises. Hence, many have questioned the validity of the hegemonic rationalist paradigm anchored in the Enlightenment and Natural Sciences tradition supporting project management research and practice for the last 60 years and the lack of relevance to practice of the current conceptual base of project management. In order to address these limitations many authors, taking a post-modernist stance in social sciences, build on ‘pre-modern’ philosophies such as the Aristotelian one, specially emphasizing the role of praxis (activity), and phronesis (practical wisdom, prudence). Indeed, ‘Praxis … is the central category of the philosophy which is not merely an interpretation of the world, but is also a guide to its transformation …’ (Vazquez, 1977:. 149). Therefore, praxis offers an important focus for practitioners and researchers in social sciences, one in which theory is integrated with practice at the point of intervention. Simply stated, praxis can serve as a common ground for those interested in basic and applied research by providing knowledge of the reality in which action, informed by theory, takes place. Consequently, I suggest a ‘praxeological’ style of reasoning (praxeology being defined as study or science of human actions and conduct, including praxis, practices and phronesis) and to go beyond the ‘Theory-Practice’ divide. Moreover, I argue that we need to move away from the current dichotomy between the two classes ‘scholars experts-researchers’ and ‘managers/workers-practitioners-participants’. Considering one single class of ‘PraXitioner’, becoming a phronimos, may contribute to create new perspectives and open up new ways of thinking and acting in project situations. Thus, I call for a Perestroika in researching and acting in project management situations. My intent is to suggest a balanced praxeological view of the apparent opposition between social and natural science approaches. I explore, in this chapter, three key questions, covering the ontological, epistemological and praxeological dimensions of project management in action. 1. Are the research approaches being currently used appropriate for generating contributions that matter to both theory and practice with regards to what a ‘project’ is or to what we do when we call a specific situation ‘a project’? 2. On the basis of which intellectual virtues is the knowledge generated and what is the impact for theory and practice? 3. Are the modes of action of the practitioners ‘prudent’ and are they differentiating or reconciling formal and abstract rationality from substantive rationality and situated reasoning with regards to the mode of action they adopt in particular project situations? The investigation of the above questions leads me to debate about ‘Project Management-as-Praxis’, and to suggest ‘A’ (not ‘THE’) ‘praxeological’ style of reasoning and mode of inquiry – acknowledging a non-paradigmatic, subjective and kaleidoscopic perspective – for ‘Knowing-as-Practicing’ in project management. In short, this is about making a ‘Projects Science’ that matters.

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”.

Prolegomenon to the study of the concepts of maturity and maturity model : from Black Horse to White Knight?

This paper takes its root in a trivial observation: management approaches are unable to provide relevant guidelines to cope with uncertainty, and trust of our modern worlds. Thus, managers are looking for reducing uncertainty through information’s supported decision-making, sustained by ex-ante rationalization. They strive to achieve best possible solution, stability, predictability, and control of “future”. Hence, they turn to a plethora of “prescriptive panaceas”, and “management fads” to bring simple solutions through best practices. However, these solutions are ineffective. They address only one part of a system (e.g. an organization) instead of the whole. They miss the interactions and interdependencies with other parts leading to “suboptimization”. Further classical cause-effects investigations and researches are not very helpful to this regard. Where do we go from there? In this conversation, we want to challenge the assumptions supporting the traditional management approaches and shed some lights on the problem of management discourse fad using the concept of maturity and maturity models in the context of temporary organizations as support for reflexion. Global economy is characterized by use and development of standards and compliance to standards as a practice is said to enable better decision-making by managers in uncertainty, control complexity, and higher performance. Amongst the plethora of standards, organizational maturity and maturity models hold a specific place due to general belief in organizational performance as dependent variable of (business) processes continuous improvement, grounded on a kind of evolutionary metaphor. Our intention is neither to offer a new “evidence based management fad” for practitioners, nor to suggest research gap to scholars. Rather, we want to open an assumption-challenging conversation with regards to main stream approaches (neo-classical economics and organization theory), turning “our eyes away from the blinding light of eternal certitude towards the refracted world of turbid finitude” (Long, 2002, p. 44) generating what Bernstein has named “Cartesian Anxiety” (Bernstein, 1983, p. 18), and revisit the conceptualization of maturity and maturity models. We rely on conventions theory and a systemic-discursive perspective. These two lenses have both information & communication and self-producing systems as common threads. Furthermore the narrative approach is well suited to explore complex way of thinking about organizational phenomena as complex systems. This approach is relevant with our object of curiosity, i.e. the concept of maturity and maturity models, as maturity models (as standards) are discourses and systems of regulations. The main contribution of this conversation is that we suggest moving from a neo-classical “theory of the game” aiming at making the complex world simpler in playing the game, to a “theory of the rules of the game”, aiming at influencing and challenging the rules of the game constitutive of maturity models – conventions, governing systems – making compatible individual calculation and social context, and possible the coordination of relationships and cooperation between agents with or potentially divergent interests and values. A second contribution is the reconceptualization of maturity as structural coupling between conventions, rather than as an independent variable leading to organizational performance.

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.

Contributing factors to optimal project portfolio selection

A modified Delphi approach has been applied in this study to investigate best practice and to determine the factors that contribute to optimal selection of projects. There are various standards and practices that some may recognise as representing best practice in this area. Many of these have similar characteristics and this study has found no single best practice. The study identified the factors that contribute to the optimal selection of projects as: culture, process, knowledge of the business, knowledge of the work, education, experience, governance, risk awareness, selection of players, preconceptions, and time pressures. All these factors were found to be significant; to be appropriate to public sector organisations, private sector organisations and government owned corporations; and to have a strong linkage to research on strategic decision making. These factors can be consolidated into two underlying factors of organisation culture and leadership.

The Indigenous digital collectif : the case among the iTadian of Northern Philippines

This paper reports on an adaptation of Callon and Law’s (1995) hybrid collectif derived from research conducted on the usage of mobile phones and internet technologies among the iTadian indigenous people of the Cordillera region, northern Philippines. Results brings to light an indigenous digital collectif—an emergent effect from the translation of both human and non-human heterogeneous actors as well as pre-existent networks, such as: traditional knowledge and practices, kinship relations, the traditional exchange of goods, modern academic requisites, and advocacies for indigenous rights. This is evinced by the iTadian’s enrolment of internet and mobile phone technologies. Examples include: treating these technologies as an efficient communicative tool, an indicator of well-being, and a portable extension of affective human relationships. Alternatively, counter-enrolment strategies are also at play, which include: establishing rules of acceptable use on SMS texting and internet access based on traditional notions of discretion, privacy, and the customary treatment of the dead. Within the boundaries of this digital collectif reveal imbrications of pre-existing networks like traditional customs, the kinship system across geophysical boundaries, the traditional exchange of mail and other goods, and the advocacy of indigenous rights. These imbrications show that the iTadian digital collectif fluently configures itself to a variety of networked ontologies without losing its character.

Does board gender diversity have a financial impact? Evidence using stock portfolio performance.

There is growing regulatory pressure on firms worldwide to address the under-representation of women in senior positions. Regulators have taken a variety of approaches to the issue. We investigate a jurisdiction that has issued recommendations and disclosure requirements, rather than implementing quotas. Much of the rhetoric surrounding gender diversity centres on whether diversity has a financial impact. In this paper we take an aggregate (market-level) approach and compare the performance of portfolios of firms with gender diverse boards to those without. We also investigate whether having multiple women on the board is linked to performance, and if there is a within-industry effect. Overall, we do not find evidence of an association between diversity and performance. We find some weak evidence of a negative correlation between having multiple women on the board and performance, but that in some industries diversity is positively correlated with performance.