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.

Reshaping children’s knowledge through film making: What to film, how to film and why

How can teachers reinvigorate content area knowledge and representation through filmmaking? We give examples of what to film, how to film, and why, drawing on our visual ethnographic research with Year 5 students in a working class suburb of Logan, Queensland. The unit developed content knowledge of Indigenous places and practices through sensitising activities in nature. Valuing students’ funds of knowledge, we interpreted local places through epistemologies of different cultures. Through filmmaking workshops by a digital artist, students filmed community members in a local shopping mall about their perceptions of health and happiness in local places. Students were positioned as future community leaders, presenting their films at a national conference. To conclude, we map the dominant and marginalised, local and specialised, and print and visual forms of knowledge that were interwoven, reshaped, and shared through multimodal design.

Numerical solutions for thin film flow down the outside and inside of a vertical cylinder

We consider a model for thin film flow down the outside and inside of a vertical cylinder. Our focus is to study the effect that the curvature of the cylinder has on the gravity-driven instability of the advancing contact line and to simulate the resulting fingering patterns that form due to this instability. The governing partial differential equation is fourth order with a nonlinear degenerate diffusion term that represents the stabilising effect of surface tension. We present numerical solutions obtained by implementing an efficient alternating direction implicit scheme. When compared to the problem of flow down a vertical plane, we find that increasing substrate curvature tends to increase the fingering instability for flow down the outside of the cylinder, whereas flow down the inside of the cylinder substrate curvature has the opposite effect. Further, we demonstrate the existence of nontrivial travelling wave solutions which describe fingering patterns that propagate down the inside of a cylinder at constant speed without changing form. These solutions are perfectly analogous to those found previously for thin film flow down an inclined plane.

Exploring Indigenous representations in Australian film and literature for the Australian Curriculum

The Australian Curriculum: English, v.5 (ACARA, 2013) now being implemented in Queensland asks teachers and curriculum designers to incorporate the cross curriculum priority (CCP)of Indigenous issues through Aboriginal and Torres Strait Islander histories and cultures. In the Australian Curriculum English, (AC:E) one way to address this CCP is by including texts by and about Aboriginal and Torres Strait Islander people. With the rise of promising and accomplished young, Indigenous filmmakers such as Ivan Sen, Rachael Perkins, Wayne Blair and Warwick Thornton, this guide focuses on the suitable films for schools implementing the Australian Curriculum in terms of cultural representations. This annotated guide suggests some films suitable for inclusion in classroom study and suggests some companion texts (novels, plays, television series and animations, documentaries, poetry and short stories) that may be studied alongside the films. Some of these are by Indigenous filmmakers and writers, and others features Aboriginal and Torres Strait Island representations in character and/or themes.

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

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.

If you build it... film studios and the transformative effects of migrating media production

In the years since the release of the film Field of Dreams, the phrase “If you build it, they will come” has become a cliché beloved by journalists, boosters of speculative land developments or remediations and misty-eyed enthusiasts of a host of unlikely schemes. It is one of the articles of faith of the location interest, the coalition of actors motivated to work to attract film business to a particular place. The phrase is full of optimism and potential. It seeks to instill confidence that the construction of production infrastructure like studios and the nourishment of conditions for local service providers will drive the (economic) locomotive and open the (celebrity) stargate. Unfortunately sometimes, it is just a crazy dream.

Social influences and the physical activity intentions of parents of young-children families: An extended Theory of Planned Behavior Approach

Evidence within Australia and internationally suggests parenthood as a risk factor for inactivity; however, research into understanding parental physical activity is scarce. Given that active parents can create active families and social factors are important for parents’ decision making, the authors investigated a range of social influences on parents’ intentions to be physically active. Parents (N = 580; 288 mothers and 292 fathers) of children younger than 5 years completed an extended Theory of Planned Behavior questionnaire either online or paper based. For both genders, attitude, control factors, group norms, friend general support, and an active parent identity predicted intentions, with social pressure and family support further predicting mothers’ intentions and active others further predicting fathers’ intentions. Attention to these factors and those specific to the genders may improve parents’ intentions to be physically active, thus maximizing the benefits to their own health and the healthy lifestyle practices for other family members.

Predicting the retention of first-time donors using an extended Theory of Planned Behavior

BACKGROUND: Donor retention is vital to blood collection agencies. Past research has highlighted the importance of early career behavior for long-term donor retention, yet research investigating the determinants of early donor behavior is scarce. Using an extended Theory of Planned Behavior (TPB), this study sought to identify the predictors of first-time blood donors' early career retention. STUDY DESIGN AND METHODS: First-time donors (n = 256) completed three surveys on blood donation. The standard TPB predictors and self-identity as a donor were assessed 3 weeks (Time 1) and at 4 months (Time 2) after an initial donation. Path analyses examined the utility of the extended TPB to predict redonation at 4 and 8 months after initial donation. RESULTS: The extended TPB provided a good fit to the data. Post-Time 1 and 2 behavior was consistently predicted by intention to redonate. Further, intention was predicted by attitudes, perceived control, and self-identity (Times 1 and 2). Donors' intentions to redonate at Time 1 were the strongest predictor of intention to donate at Time 2, while donors' behavior at Time 1 strengthened self-identity as a blood donor at Time 2. CONCLUSION: An extended TPB framework proved efficacious in revealing the determinants of first-time donor retention in an initial 8-month period. The results suggest that collection agencies should intervene to bolster donors' attitudes, perceived control, and identity as a donor during this crucial post–first donation period.

Second international workshop on theory and applications of process visualization

The representation of business process models has been a continuing research topic for many years now. However, many process model representations have not developed beyond minimally interactive 2D icon-based representations of directed graphs and networks, with little or no annotation for information overlays. In addition, very few of these representations have undergone a thorough analysis or design process with reference to psychological theories on data and process visualization. This dearth of visualization research, we believe, has led to problems with BPM uptake in some organizations, as the representations can be difficult for stakeholders to understand, and thus remains an open research question for the BPM community. In addition, business analysts and process modeling experts themselves need visual representations that are able to assist with key BPM life cycle tasks in the process of generating optimal solutions. With the rise of desktop computers and commodity mobile devices capable of supporting rich interactive 3D environments, we believe that much of the research performed in computer human interaction, virtual reality, games and interactive entertainment have much potential in areas of BPM; to engage, provide insight, and to promote collaboration amongst analysts and stakeholders alike. We believe this is a timely topic, with research emerging in a number of places around the globe, relevant to this workshop. This is the second TAProViz workshop being run at BPM. The intention this year is to consolidate on the results of last year's successful workshop by further developing this important topic, identifying the key research topics of interest to the BPM visualization community.