924 resultados para Ligand-based methodologies
Resumo:
This paper derives from research-in-progress intending both Design Research (DR) and Design Science (DS) outputs; the former a management decision tool based in IS-Impact (Gable et al. 2008) kernel theory; the latter being methodological learnings deriving from synthesis of the literature and reflection on the DR ‘case study’ experience. The paper introduces a generic, detailed and pragmatic DS ‘Research Roadmap’ or methodology, deriving at this stage primarily from synthesis and harmonization of relevant concepts identified through systematic archival analysis of related literature. The scope of the Roadmap too has been influenced by the parallel study aim to undertake DR applying and further evolving the Roadmap. The Roadmap is presented in attention to the dearth of detailed guidance available to novice Researchers in Design Science Research (DSR), and though preliminary, is expected to evolve and gradually be substantiated through experience of its application. A key distinction of the Roadmap from other DSR methods is its breadth of coverage of published DSR concepts and activities; its detail and scope. It represents a useful synthesis and integration of otherwise highly disparate DSR-related concepts.
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This paper focuses on recent moves to forge stronger linkages between the Māori social science academy and the policy industry. A critical appraisal of this development is offered, with particular attention given to the desirability of enhancing the academy’s role in the policy process, given the policy industry’s continued privileging of Eurocentric theory and research methodologies within the developing evidence-based environment. The paper ends with a discussion of the possibilities and problems associated with engagement with the policy industry, particularly as these relate to the various roles members can (or are forced to) take; either as ‘insiders’ (such as policy workers and contract researchers), or independent, critical ‘outsiders’. The author concludes that the best that insiders can hope for are incremental, largely ineffective changes to Māori policy, while independent members of the academy are best placed to speak on behalf of Māori, Māori communities, hapu and iwi.
Resumo:
For a series of six-coordinate Ru(II)(CO)L or Rh(III)(X–)L porphyrins which are facially differentiated by having a naphthoquinol- or hydroquinol-containing strap across one face, we show that ligand migration from one face to the other can occur under mild conditions, and that ligand site preference is dependent on the nature of L and X–. For bulky nitrogen-based ligands, the strap can be displaced sideways to accommodate the ligand on the same side as the strap. For the ligand pyrazine, we show 1 H NMR evidence for monodentate and bidentate binding modes on both faces, dependent on ligand concentration and metalloporphyrin structure, and that inter-facial migration is rapid under normal conditions. For monodentate substituted pyridine ligands there is a site dependence on structure, and we show clear evidence of dynamic ligand migration through a series of ligand exchange reactions.
Resumo:
A simple phenomenological model for the relationship between structure and composition of the high Tc cuprates is presented. The model is based on two simple crystal chemistry principles: unit cell doping and charge balance within unit cells. These principles are inspired by key experimental observations of how the materials accommodate large deviations from stoichiometry. Consistent explanations for significant HTSC properties can be explained without any additional assumptions while retaining valuable insight for geometric interpretation. Combining these two chemical principles with a review of Crystal Field Theory (CFT) or Ligand Field Theory (LFT), it becomes clear that the two oxidation states in the conduction planes (typically d8 and d9) belong to the most strongly divergent d-levels as a function of deformation from regular octahedral coordination. This observation offers a link to a range of coupling effects relating vibrations and spin waves through application of Hund’s rules. An indication of this model’s capacity to predict physical properties for HTSC is provided and will be elaborated in subsequent publications. Simple criteria for the relationship between structure and composition in HTSC systems may guide chemical syntheses within new material systems.
Resumo:
A hospital consists of a number of wards, units and departments that provide a variety of medical services and interact on a day-to-day basis. Nearly every department within a hospital schedules patients for the operating theatre (OT) and most wards receive patients from the OT following post-operative recovery. Because of the interrelationships between units, disruptions and cancellations within the OT can have a flow-on effect to the rest of the hospital. This often results in dissatisfied patients, nurses and doctors, escalating waiting lists, inefficient resource usage and undesirable waiting times. The objective of this study is to use Operational Research methodologies to enhance the performance of the operating theatre by improving elective patient planning using robust scheduling and improving the overall responsiveness to emergency patients by solving the disruption management and rescheduling problem. OT scheduling considers two types of patients: elective and emergency. Elective patients are selected from a waiting list and scheduled in advance based on resource availability and a set of objectives. This type of scheduling is referred to as ‘offline scheduling’. Disruptions to this schedule can occur for various reasons including variations in length of treatment, equipment restrictions or breakdown, unforeseen delays and the arrival of emergency patients, which may compete for resources. Emergency patients consist of acute patients requiring surgical intervention or in-patients whose conditions have deteriorated. These may or may not be urgent and are triaged accordingly. Most hospitals reserve theatres for emergency cases, but when these or other resources are unavailable, disruptions to the elective schedule result, such as delays in surgery start time, elective surgery cancellations or transfers to another institution. Scheduling of emergency patients and the handling of schedule disruptions is an ‘online’ process typically handled by OT staff. This means that decisions are made ‘on the spot’ in a ‘real-time’ environment. There are three key stages to this study: (1) Analyse the performance of the operating theatre department using simulation. Simulation is used as a decision support tool and involves changing system parameters and elective scheduling policies and observing the effect on the system’s performance measures; (2) Improve viability of elective schedules making offline schedules more robust to differences between expected treatment times and actual treatment times, using robust scheduling techniques. This will improve the access to care and the responsiveness to emergency patients; (3) Address the disruption management and rescheduling problem (which incorporates emergency arrivals) using innovative robust reactive scheduling techniques. The robust schedule will form the baseline schedule for the online robust reactive scheduling model.
Resumo:
I put my abstract in for this conference back in March, based on some evaluation work I had been doing in 2010 with my colleague Professor Greg Hearn for the 3C Regional Writing NeoGreography Project. I had been swapping notes with a colleague from the Smithsonian’s Centre for Folklife and Cultural Heritage about their evaluation work, and stuck inside during the rains of January, I decided to apply for a Qld Smithsonian fellowship based on the quandary of evaluation-particular in public histories (oral histories) and digital storytelling. In July I was awarded the fellowship, so I have tweaked my presentation to talk about what we hope to do with this collaboration, to propel the importance placed on evaluation in public arts programs in Qld and beyond.
Resumo:
Effective, statistically robust sampling and surveillance strategies form an integral component of large agricultural industries such as the grains industry. Intensive in-storage sampling is essential for pest detection, Integrated Pest Management (IPM), to determine grain quality and to satisfy importing nation’s biosecurity concerns, while surveillance over broad geographic regions ensures that biosecurity risks can be excluded, monitored, eradicated or contained within an area. In the grains industry, a number of qualitative and quantitative methodologies for surveillance and in-storage sampling have been considered. Primarily, research has focussed on developing statistical methodologies for in storage sampling strategies concentrating on detection of pest insects within a grain bulk, however, the need for effective and statistically defensible surveillance strategies has also been recognised. Interestingly, although surveillance and in storage sampling have typically been considered independently, many techniques and concepts are common between the two fields of research. This review aims to consider the development of statistically based in storage sampling and surveillance strategies and to identify methods that may be useful for both surveillance and in storage sampling. We discuss the utility of new quantitative and qualitative approaches, such as Bayesian statistics, fault trees and more traditional probabilistic methods and show how these methods may be used in both surveillance and in storage sampling systems.
Resumo:
Health outcomes research has developed as a means of evaluating the effectiveness of health care interventions and as an approach to informing resource allocation. The use of a health outcomes approach in health promotion has made increasing demands on evaluation methodologies to demonstrate program effectiveness. However, criticism of the contribution of health promotion to outcomes research has made several assumptions about the use of qualitative methodologies and the content of program objectives largely derived from a biomedical approach. In contrast to the measurement of biomedical interventions in clinical health care, health promotion practice involves social phenomena, wide-reaching cultural, psychological, political and ideological problems and issues. The integration of methodologies of health promotion evaluation will inform further conceptualisation of the health outcomes approach with the differentiation of three types of outcomes: health development outcomes; social health outcomes; and biomedical health outcomes. It is concluded that this differentiation moves away from dualist concepts that advocate the replacement of goals and targets with regional and locally based approaches. Rather, the future direction for health promotion evaluation needs to employ a framework that elaborates multiple methodologies and approaches necessary for establishing what relationships exist between morbidity, mortality, health advancement and equity.
Resumo:
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.
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Commercial legal expert systems are invariably rule based. Such systems are poor at dealing with open texture and the argumentation inherent in law. To overcome these problems we suggest supplementing rule based legal expert systems with case based reasoning or neural networks. Both case based reasoners and neural networks use cases-but in very different ways. We discuss these differences at length. In particular we examine the role of explanation in existing expert systems methodologies. Because neural networks provide poor explanation facilities, we consider the use of Toulmin argument structures to support explanation (S. Toulmin, 1958). We illustrate our ideas with regard to a number of systems built by the authors
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We implemented six different boarding strategies (Wilma, Steffen, Reverse Pyramid, Random, Blocks and By letter) in order to investigate boarding times for Boeing 777 and Airbus 380 aircraft. We also introduce three new boarding methods to find the optimum boarding strategy. Our models explicitly simulate the behaviour of groups of people travelling together and we explicitly simulate the timing to store their luggage as part of the boarding process. Results from the simulation demonstrates the Reverse Pyramid method is the best boarding method for Boeing 777, and the Steffen method is the best boarding method for Airbus 380. For the new suggested boarding methods, aisle first boarding method is the best boarding strategy for Boeing 777 and row arrangement method is the best boarding strategy for Airbus 380. Overall best boarding strategy is aisle first boarding method for Boeing 777 and Steffen method for Airbus 380.
Resumo:
Observations conducted by researchers revealed that the group interaction within crowds is a common phenomenon and has great influence on pedestrian behaviour. However, most research currently undertaken by various researchers failed to consider the group dynamics when developing pedestrian flow models. This paper presented a critical review of pedestrian models that incorporates group behaviour. Models reviewed in this paper are mainly created by microscopic modelling approaches such as social force, cellular automata, and agent-based method. The purpose of this literature review is to improve the understanding of group dynamics among pedestrians and highlight the need for considering group dynamics when developing pedestrian simulation models.
Resumo:
Group interaction within crowds is a common phenomenon and has great influence on pedestrian behaviour. This paper investigates the impact of passenger group dynamics using an agent-based simulation method for the outbound passenger process at airports. Unlike most passenger-flow models that treat passengers as individual agents, the proposed model additionally incorporates their group dynamics as well. The simulation compares passenger behaviour at airport processes and discretionary services under different group formations. Results from experiments (both qualitative and quantitative) show that incorporating group attributes, in particular, the interactions with fellow travellers and wavers can have significant influence on passengers activity preference as well as the performance and utilisation of services in airport terminals. The model also provides a convenient way to investigate the effectiveness of airport space design and service allocations, which can contribute to positive passenger experiences. The model was created using AnyLogic software and its parameters were initialised using recent research data published in the literature.