Methane activation on Fe4 cluster : a density functional theory study

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.

ClusterEval 1.0 : Cluster quality Evaluation software

This report describes the available functionality and use of the ClusterEval evaluation software. It implements novel and standard measures for the evaluation of cluster quality. This software has been used at the INEX XML Mining track and in the MediaEval Social Event Detection task.

Identification and evaluation of service bundles for governmental one-stop portals

Recent advances in the area of ‘Transformational Government’ position the citizen at the centre of focus. This paradigm shift from a department-centric to a citizen-centric focus requires governments to re-think their approach to service delivery, thereby decreasing costs and increasing citizen satisfaction. The introduction of franchises as a virtual business layer between the departments and their citizens is intended to provide a solution. Franchises are structured to address the needs of citizens independent of internal departmental structures. For delivering services online, governments pursue the development of a One-Stop Portal, which structures information and services through those franchises. Thus, each franchise can be mapped to a specific service bundle, which groups together services that are deemed to be of relevance to a specific citizen need. This study focuses on the development and evaluation of these service bundles. In particular, two research questions guide the line of investigation of this study: Research Question 1): What methods can be used by governments to identify service bundles as part of governmental One-Stop Portals? Research Question 2): How can the quality of service bundles in governmental One-Stop Portals be evaluated? The first research question asks about the identification of suitable service bundle identification methods. A literature review was conducted, to, initially, conceptualise the service bundling task, in general. As a consequence, a 4-layer model of service bundling and a morphological box were created, detailing characteristics that are of relevance when identifying service bundles. Furthermore, a literature review of Decision-Support Systems was conducted to identify approaches of relevance in different bundling scenarios. These initial findings were complemented by targeted studies of multiple leading governments in the e-government domain, as well as with a local expert in the field. Here, the aim was to identify the current status of online service delivery and service bundling in practice. These findings led to the conceptualising of two service bundle identification methods, applicable in the context of Queensland Government: On the one hand, a provider-driven approach, based on service description languages, attributes, and relationships between services was conceptualised. As well, a citizen-driven approach, based on analysing the outcomes from content identification and grouping workshops with citizens, was also conceptualised. Both methods were then applied and evaluated in practice. The conceptualisation of the provider-driven method for service bundling required the initial specification of relevant attributes that could be used to identify similarities between services called relationships; these relationships then formed the basis for the identification of service bundles. This study conceptualised and defined seven relationships, namely ‘Co-location’, ‘Resource’, ‘Co-occurrence’, ‘Event’, ‘Consumer’, ‘Provider’, and ‘Type’. The relationships, and the bundling method itself, were applied and refined as part of six Action Research cycles in collaboration with the Queensland Government. The findings show that attributes and relationships can be used effectively as a means for bundle identification, if distinct decision rules are in place to prescribe how services are to be identified. For the conceptualisation of the citizen-driven method, insights from the case studies led to the decision to involve citizens, through card sorting activities. Based on an initial list of services, relevant for a certain franchise, participating citizens grouped services according to their liking. The card sorting activity, as well as the required analysis and aggregation of the individual card sorting results, was analysed in depth as part of this study. A framework was developed that can be used as a decision-support tool to assist with the decision of what card sorting analysis method should be utilised in a given scenario. The characteristic features associated with card sorting in a government context led to the decision to utilise statistical analysis approaches, such as cluster analysis and factor analysis, to aggregate card sorting results. The second research question asks how the quality of service bundles can be assessed. An extensive literature review was conducted focussing on bundle, portal, and e-service quality. It was found that different studies use different constructs, terminology, and units of analysis, which makes comparing these models a difficult task. As a direct result, a framework was conceptualised, that can be used to position past and future studies in this research domain. Complementing the literature review, interviews conducted as part of the case studies with leaders in e-government, indicated that, typically, satisfaction is evaluated for the overall portal once the portal is online, but quality tests are not conducted during the development phase. Consequently, a research model which appropriately defines perceived service bundle quality would need to be developed from scratch. Based on existing theory, such as Theory of Reasoned Action, Expectation Confirmation Theory, and Theory of Affordances, perceived service bundle quality was defined as an inferential belief. Perceived service bundle quality was positioned within the nomological net of services. Based on the literature analysis on quality, and on the subsequent work of a focus group, the hypothesised antecedents (descriptive beliefs) of the construct and the associated question items were defined and the research model conceptualised. The model was then tested, refined, and finally validated during six Action Research cycles. Results show no significant difference in higher quality or higher satisfaction among users for either the provider-driven method or for the citizen-driven method. The decision on which method to choose, it was found, should be based on contextual factors, such as objectives, resources, and the need for visibility. The constructs of the bundle quality model were examined. While the quality of bundles identified through the citizen-centric approach could be explained through the constructs ‘Navigation’, ‘Ease of Understanding’, and ‘Organisation’, bundles identified through the provider-driven approach could be explained solely through the constructs ‘Navigation’ and ‘Ease of Understanding’. An active labelling style for bundles, as part of the provider-driven Information Architecture, had a larger impact on ‘Quality’ than the topical labelling style used in the citizen-centric Information Architecture. However, ‘Organisation’, reflecting the internal, logical structure of the Information Architecture, was a significant factor impacting on ‘Quality’ only in the citizen-driven Information Architecture. Hence, it was concluded that active labelling can compensate for a lack of logical structure. Further studies are needed to further test this conjecture. Such studies may involve building alternative models and conducting additional empirical research (e.g. use of an active labelling style for the citizen-driven Information Architecture). This thesis contributes to the body of knowledge in several ways. Firstly, it presents an empirically validated model of the factors explaining and predicting a citizen’s perception of service bundle quality. Secondly, it provides two alternative methods that can be used by governments to identify service bundles in structuring the content of a One-Stop Portal. Thirdly, this thesis provides a detailed narrative to suggest how the recent paradigm shift in the public domain, towards a citizen-centric focus, can be pursued by governments; the research methodology followed by this study can serve as an exemplar for governments seeking to achieve a citizen-centric approach to service delivery.

Structure character in small-carbon-cluster deposition on diamond surface

Experimentally, hydrogen-free diamond-like carbon (DLC) films were assembled by means of pulsed laser deposition (PLD), where energetic small-carbon-clusters were deposited on the substrate. In this paper, the chemisorption of energetic C2 and C10 clusters on diamond (001)-( 2×1) surface was investigated by molecular dynamics simulation. The influence of cluster size and the impact energy on the structure character of the deposited clusters is mainly addressed. The impact energy was varied from a few tens eV to 100 eV. The chemisorption of C10 was found to occur only when its incident energy is above a threshold value ( E th). While, the C2 cluster was easily to adsorb on the surface even at much lower incident energy. With increasing the impact energy, the structures of the deposited C2 and C10 are different from the free clusters. Finally, the growth of films synthesized by energetic C2 and C10 clusters were simulated. The statistics indicate the C2 cluster has high probability of adsorption and films assembled of C2 present slightly higher SP3 fraction than that of C10-films, especially at higher impact energy and lower substrate temperature. Our result supports the experimental findings. Moreover, the simulation underlines the deposition mechanism at atomic scale.

Molecular dynamics simulation of structural characteristics in metal cluster deposition on surfaces

The deposition of small metal clusters (Cu, Au and Al) on f.c.c. metals (Cu, Au and Ni) has been studied by molecular dynamics simulation using Finnis–Sinclair (FS) potential. The impact energy varied from 0.01 to 10 eV/atom. First, the deposition of single cluster was simulated. We observed that, even at much lower energy, a small cluster with (Ih) icosahedral symmetry was reconstructed to match the substrate structure (f.c.c.) after deposition. Next, clusters were modeled to drop, one after the other, on the surface. The nanostructure was found by soft landing of Au clusters on Cu with increasing coverage, where interfacial energy dominates. While at relatively higher deposition energy (a few eV), the ordered f.c.c.-like structure was observed in the first adlayer of the film formed by Al clusters depositing on Ni substrate. This characteristic is mainly attributive to the ballistic collision. Our results indicate that the surface morphology synthesized by cluster deposition could be controlled by experimental parameters, which will be helpful for controlled design of nanostructure.

Impact energy dependence of Al13 cluster deposition on Ni(001) surface

In this paper, the influence of the impact energy on the initial fabrication of thin films formed by low energy cluster deposition was investigated by molecular dynamics simulation of All 3 clusters depositing on Ni(0 0 1) substrate. In the case of soft-landing, (0.01 eV/atom), clusters are rearranged from I-h symmetry into fcc-like clusters on the surface. Then they aggregate each other, which result in thin film growing in 3D island mode. While, growth will be in layer-by-layer mode at the impact energy of a few electron volt due to the transient lateral spread of cluster atoms induced by dense collision cascade. This effect has been traced to collision cascade inside the cluster. which is enhanced by collision with a hard Ni substrate. (C) 2002 Elsevier Science B.V. All rights reserved.

Wide area control through aggregation of power systems

This thesis was a step forward in improving the stability of power systems by applying new control and modelling techniques. The developed methods use the data obtained from voltage angle measurement devices which are synchronized with GPS signals to stabilize the system and avoid system-wide blackouts in the event of severe faults. New approaches were developed in this research for identifying and estimating reduced dynamic system models using phasor measurement units. The main goal of this research is achieved by integrating the developed methods to obtain a feasible wide-area control system for stabilizing the power systems.

An algorithm to cluster the spectra in a spectrogram

The work described in this technical report is part of an ongoing project at QUT to build practical tools for the manipulation, analysis and visualisation of recordings of the natural environment. This report describes the algorithm we use to cluster the spectra in a spectrogram. The report begins with a brief description of the signal processing that prepares the spectrograms.

Inhibition of platelet aggregation and 5-HT release by extracts of Australian plants used traditionally as headache treatments

To identify potential migraine therapeutics, extracts of eighteen plants were screened to detect plant constituents affecting ADP induced platelet aggregation and [14C]5-hydroxytryptamine (5-HT) release. Extracts of the seven plants exhibiting significant inhibition of platelet function were reanalysed in the presence of polyvinyl pyrrolidone (PVP) to remove polyphenolic tannins that precipitate proteins. Two of these extracts no longer exhibited inhibition of platelet activity after removal of tannins. However, extracts of Crataegus monogyna, Ipomoea pes-caprae, Eremophila freelingii, Eremophila longifolia, and Asteromyrtus symphyocarpa still potently inhibited ADP induced human platelet [14C]5-HT release in vitro, with levels ranging from 62 to 95% inhibition. I. pes-caprae, and C. monogyna also caused significant inhibition of ADP induced platelet aggregation. All of these plants have been previously used as traditional headache treatments, except for C. monogyna which is used primarily for protective effects on the cardiovascular system. Further studies elucidating the compounds that are responsible for these anti-platelet effects are needed to determine their exact mechanism of action.

The heterogeneous cluster ensemble method using hubness for clustering text documents

We propose a cluster ensemble method to map the corpus documents into the semantic space embedded in Wikipedia and group them using multiple types of feature space. A heterogeneous cluster ensemble is constructed with multiple types of relations i.e. document-term, document-concept and document-category. A final clustering solution is obtained by exploiting associations between document pairs and hubness of the documents. Empirical analysis with various real data sets reveals that the proposed meth-od outperforms state-of-the-art text clustering approaches.

Does a functional activity programme improve function, quality of life, and falls for residents in long term care? Cluster randomised controlled trial

Objective To assess the effectiveness of an activity programme in improving function, quality of life, and falls in older people in residential care. Design Cluster randomised controlled trial with one year follow-up. Setting 41low level dependency residential carehomes in New Zealand. Participants 682 people aged 65 years or over. Interventions 330 residents were offered a goal setting and individualised activities of daily living activity programme by a gerontology nurse, reinforced by usual healthcare assistants; 352 residents received social visits. Main outcome measures Function (late life function and disability instruments, elderly mobility scale, FICSIT-4

Observation of ions and particles near busy roads using a Neutral Cluster and Air Ion Spectrometer (NAIS)

Motor vehicles emit large quantities of ions in the form of both charged particles and molecular cluster ions. While, the health effects of inhalation of charged particles is largely unexplored, the concentrations near busy roads and the distance to which these particles and ions are carried have important implications for the exposure of the large percentage of the population that lives close to such roadways. We measured ion concentrations using a neutral cluster and air ion spectrometer (NAIS) near seven busy roads carrying on the average approximately 7000 vehicles hr-1 including about 15% heavy duty diesel vehicles. In this study, charged particle concentrations were measured as a function of downwind distance from the road for the first time. We show that, at a moderate wind speed of 2.0 m s-1, mean charged particle concentrations at the kerb were of the order of 2x104 cm-3 and, more importantly, decreased as d 0.6 where d is the distance from the road. While cluster ions were rapidly depleted by attachment to particles and were not carried to more than about 20 m from the road, elevated concentrations of charged particle were detected up to at least 400 m from the road. Most of the charge on the downwind side was carried on the larger particles, with no excess charge on particles smaller than about 10 nm. At 30 nm, particles carried more than double the charge they would normally carry in equilibrium. There are very few measurements of ions near road traffic and this is the first study of the spatial dispersion of charged particles from a road.

A stepped-wedge cluster randomised controlled trial for evaluating rates of falls among inpatients in aged care rehabilitation units receiving tailored multimedia education in addition to usual care : a trial protocol

Introduction Falls are the most frequent adverse event reported in hospitals. Approximately 30% of in-hospital falls lead to an injury and up to 2% result in a fracture. A large randomised trial found that a trained health professional providing individualised falls prevention education to older inpatients reduced falls in a cognitively intact subgroup. This study aims to investigate whether this efficacious intervention can reduce falls and be clinically useful and cost-effective when delivered in the real-life clinical environment. Methods A stepped-wedge cluster randomised trial will be used across eight subacute units (clusters) which will be randomised to one of four dates to start the intervention. Usual care on these units includes patient's screening, assessment and implementation of individualised falls prevention strategies, ongoing staff training and environmental strategies. Patients with better levels of cognition (Mini-Mental State Examination >23/30) will receive the individualised education from a trained health professional in addition to usual care while patient's feedback received during education sessions will be provided to unit staff. Unit staff will receive training to assist in intervention delivery and to enhance uptake of strategies by patients. Falls data will be collected by two methods: case note audit by research assistants and the hospital falls reporting system. Cluster-level data including patient's admissions, length of stay and diagnosis will be collected from hospital systems. Data will be analysed allowing for correlation of outcomes (clustering) within units. An economic analysis will be undertaken which includes an incremental cost-effectiveness analysis. Ethics and dissemination The study was approved by The University of Notre Dame Australia Human Research Ethics Committee and local hospital ethics committees. Results The results will be disseminated through local site networks, and future funding and delivery of falls prevention programmes within WA Health will be informed. Results will also be disseminated through peer-reviewed publications and medical conferences.

The CLIMATE schools combined study : a cluster randomised controlled trial of a universal Internet-based prevention program for youth substance misuse, depression and anxiety

Background Anxiety, depressive and substance use disorders account for three quarters of the disability attributed to mental disorders and frequently co-occur. While programs for the prevention and reduction of symptoms associated with (i) substance use and (ii) mental health disorders exist, research is yet to determine if a combined approach is more effective. This paper describes the study protocol of a cluster randomised controlled trial to evaluate the effectiveness of the CLIMATE Schools Combined intervention, a universal approach to preventing substance use and mental health problems among adolescents. Methods/design Participants will consist of approximately 8400 students aged 13 to 14-years-old from 84 secondary schools in New South Wales, Western Australia and Queensland, Australia. The schools will be cluster randomised to one of four groups; (i) CLIMATE Schools Combined intervention; (ii) CLIMATE Schools - Substance Use; (iii) CLIMATE Schools - Mental Health, or (iv) Control (Health and Physical Education as usual). The primary outcomes of the trial will be the uptake and harmful use of alcohol and other drugs, mental health symptomatology and anxiety, depression and substance use knowledge. Secondary outcomes include substance use related harms, self-efficacy to resist peer pressure, general disability, and truancy. The link between personality and substance use will also be examined. Discussion Compared to students who receive the universal CLIMATE Schools - Substance Use, or CLIMATE Schools - Mental Health or the Control condition (who received usual Health and Physical Education), we expect students who receive the CLIMATE Schools Combined intervention to show greater delays to the initiation of substance use, reductions in substance use and mental health symptoms, and increased substance use and mental health knowledge

Distinguishing between mechanisms of cell aggregation using pair-correlation functions

Many cell types form clumps or aggregates when cultured in vitro through a variety of mechanisms including rapid cell proliferation, chemotaxis, or direct cell-to-cell contact. In this paper we develop an agent-based model to explore the formation of aggregates in cultures where cells are initially distributed uniformly, at random, on a two-dimensional substrate. Our model includes unbiased random cell motion, together with two mechanisms which can produce cell aggregates: (i) rapid cell proliferation, and (ii) a biased cell motility mechanism where cells can sense other cells within a finite range, and will tend to move towards areas with higher numbers of cells. We then introduce a pair-correlation function which allows us to quantify aspects of the spatial patterns produced by our agent-based model. In particular, these pair-correlation functions are able to detect differences between domains populated uniformly at random (i.e. at the exclusion complete spatial randomness (ECSR) state) and those where the proliferation and biased motion rules have been employed - even when such differences are not obvious to the naked eye. The pair-correlation function can also detect the emergence of a characteristic inter-aggregate distance which occurs when the biased motion mechanism is dominant, and is not observed when cell proliferation is the main mechanism of aggregate formation. This suggests that applying the pair-correlation function to experimental images of cell aggregates may provide information about the mechanism associated with observed aggregates. As a proof of concept, we perform such analysis for images of cancer cell aggregates, which are known to be associated with rapid proliferation. The results of our analysis are consistent with the predictions of the proliferation-based simulations, which supports the potential usefulness of pair correlation functions for providing insight into the mechanisms of aggregate formation.