Time-Dependent Density Functional Molecular Orbital and Excited State Calculations on Bis(porphyrinyl)butadiynes in the Monocationic, Neutral, Monoanionic, and Dianionic Oxidation States

We report a theoretical study of the multiple oxidation states (1+, 0, 1−, and 2−) of a meso,meso-linked diporphyrin, namely bis[10,15,20-triphenylporphyrinatozinc(II)-5-yl]butadiyne (4), using Time-Dependent Density Functional Theory (TDDFT). The origin of electronic transitions of singlet excited states is discussed in comparison to experimental spectra for the corresponding oxidation states of the close analogue bis{10,15,20-tris[3‘,5‘-di-tert-butylphenyl]porphyrinatozinc(II)-5-yl}butadiyne (3). The latter were measured in previous work under in situ spectroelectrochemical conditions. Excitation energies and orbital compositions of the excited states were obtained for these large delocalized aromatic radicals, which are unique examples of organic mixed-valence systems. The radical cations and anions of butadiyne-bridged diporphyrins such as 3 display characteristic electronic absorption bands in the near-IR region, which have been successfully predicted with use of these computational methods. The radicals are clearly of the “fully delocalized” or Class III type. The key spectral features of the neutral and dianionic states were also reproduced, although due to the large size of these molecules, quantitative agreement of energies with observations is not as good in the blue end of the visible region. The TDDFT calculations are largely in accord with a previous empirical model for the spectra, which was based simplistically on one-electron transitions among the eight key frontier orbitals of the C4 (1,4-butadiyne) linked diporphyrins.

Property cash flow studies : focusing on model consistency and data accuracy

The high degree of variability and inconsistency in cash flow study usage by property professionals demands improvement in knowledge and processes. Until recently limited research was being undertaken on the use of cash flow studies in property valuations but the growing acceptance of this approach for major investment valuations has resulted in renewed interest in this topic. Studies on valuation variations identify data accuracy, model consistency and bias as major concerns. In cash flow studies there are practical problems with the input data and the consistency of the models. This study will refer to the recent literature and identify the major factors in model inconsistency and data selection. A detailed case study will be used to examine the effects of changes in structure and inputs. The key variable inputs will be identified and proposals developed to improve the selection process for these key variables. The variables will be selected with the aid of sensitivity studies and alternative ways of quantifying the key variables explained. The paper recommends, with reservations, the use of probability profiles of the variables and the incorporation of this data in simulation exercises. The use of Monte Carlo simulation is demonstrated and the factors influencing the structure of the probability distributions of the key variables are outline. This study relates to ongoing research into functional performance of commercial property within an Australian Cooperative Research Centre.

Work at hand : an exploration of gesture in the context of work and everyday life to inform the design of gestural input devices

This research explores gestures used in the context of activities in the workplace and in everyday life in order to understand requirements and devise concepts for the design of gestural information applicances. A collaborative method of video interaction analysis devised to suit design explorations, the Video Card Game, was used to capture and analyse how gesture is used in the context of six different domains: the dentist's office; PDA and mobile phone use; the experimental biologist's laboratory; a city ferry service; a video cassette player repair shop; and a factory flowmeter assembly station. Findings are presented in the form of gestural themes, derived from the tradition of qualitative analysis but bearing some similarity to Alexandrian patterns. Implications for the design of gestural devices are discussed.

Life cycle modelling and design knowledge development in 3D virtual environments : final report

Experience plays an important role in building management. “How often will this asset need repair?” or “How much time is this repair going to take?” are types of questions that project and facility managers face daily in planning activities. Failure or success in developing good schedules, budgets and other project management tasks depend on the project manager's ability to obtain reliable information to be able to answer these types of questions. Young practitioners tend to rely on information that is based on regional averages and provided by publishing companies. This is in contrast to experienced project managers who tend to rely heavily on personal experience. Another aspect of building management is that many practitioners are seeking to improve available scheduling algorithms, estimating spreadsheets and other project management tools. Such “micro-scale” levels of research are important in providing the required tools for the project manager's tasks. However, even with such tools, low quality input information will produce inaccurate schedules and budgets as output. Thus, it is also important to have a broad approach to research at a more “macro-scale.” Recent trends show that the Architectural, Engineering, Construction (AEC) industry is experiencing explosive growth in its capabilities to generate and collect data. There is a great deal of valuable knowledge that can be obtained from the appropriate use of this data and therefore the need has arisen to analyse this increasing amount of available data. Data Mining can be applied as a powerful tool to extract relevant and useful information from this sea of data. Knowledge Discovery in Databases (KDD) and Data Mining (DM) are tools that allow identification of valid, useful, and previously unknown patterns so large amounts of project data may be analysed. These technologies combine techniques from machine learning, artificial intelligence, pattern recognition, statistics, databases, and visualization to automatically extract concepts, interrelationships, and patterns of interest from large databases. The project involves the development of a prototype tool to support facility managers, building owners and designers. This final report presents the AIMMTM prototype system and documents how and what data mining techniques can be applied, the results of their application and the benefits gained from the system. The AIMMTM system is capable of searching for useful patterns of knowledge and correlations within the existing building maintenance data to support decision making about future maintenance operations. The application of the AIMMTM prototype system on building models and their maintenance data (supplied by industry partners) utilises various data mining algorithms and the maintenance data is analysed using interactive visual tools. The application of the AIMMTM prototype system to help in improving maintenance management and building life cycle includes: (i) data preparation and cleaning, (ii) integrating meaningful domain attributes, (iii) performing extensive data mining experiments in which visual analysis (using stacked histograms), classification and clustering techniques, associative rule mining algorithm such as “Apriori” and (iv) filtering and refining data mining results, including the potential implications of these results for improving maintenance management. Maintenance data of a variety of asset types were selected for demonstration with the aim of discovering meaningful patterns to assist facility managers in strategic planning and provide a knowledge base to help shape future requirements and design briefing. Utilising the prototype system developed here, positive and interesting results regarding patterns and structures of data have been obtained.

Life Cycle Modelling and Design Knowledge Development in 3D Virtual Environments

Experience plays an important role in building management. “How often will this asset need repair?” or “How much time is this repair going to take?” are types of questions that project and facility managers face daily in planning activities. Failure or success in developing good schedules, budgets and other project management tasks depend on the project manager's ability to obtain reliable information to be able to answer these types of questions. Young practitioners tend to rely on information that is based on regional averages and provided by publishing companies. This is in contrast to experienced project managers who tend to rely heavily on personal experience. Another aspect of building management is that many practitioners are seeking to improve available scheduling algorithms, estimating spreadsheets and other project management tools. Such “micro-scale” levels of research are important in providing the required tools for the project manager's tasks. However, even with such tools, low quality input information will produce inaccurate schedules and budgets as output. Thus, it is also important to have a broad approach to research at a more “macro-scale.” Recent trends show that the Architectural, Engineering, Construction (AEC) industry is experiencing explosive growth in its capabilities to generate and collect data. There is a great deal of valuable knowledge that can be obtained from the appropriate use of this data and therefore the need has arisen to analyse this increasing amount of available data. Data Mining can be applied as a powerful tool to extract relevant and useful information from this sea of data. Knowledge Discovery in Databases (KDD) and Data Mining (DM) are tools that allow identification of valid, useful, and previously unknown patterns so large amounts of project data may be analysed. These technologies combine techniques from machine learning, artificial intelligence, pattern recognition, statistics, databases, and visualization to automatically extract concepts, interrelationships, and patterns of interest from large databases. The project involves the development of a prototype tool to support facility managers, building owners and designers. This Industry focused report presents the AIMMTM prototype system and documents how and what data mining techniques can be applied, the results of their application and the benefits gained from the system. The AIMMTM system is capable of searching for useful patterns of knowledge and correlations within the existing building maintenance data to support decision making about future maintenance operations. The application of the AIMMTM prototype system on building models and their maintenance data (supplied by industry partners) utilises various data mining algorithms and the maintenance data is analysed using interactive visual tools. The application of the AIMMTM prototype system to help in improving maintenance management and building life cycle includes: (i) data preparation and cleaning, (ii) integrating meaningful domain attributes, (iii) performing extensive data mining experiments in which visual analysis (using stacked histograms), classification and clustering techniques, associative rule mining algorithm such as “Apriori” and (iv) filtering and refining data mining results, including the potential implications of these results for improving maintenance management. Maintenance data of a variety of asset types were selected for demonstration with the aim of discovering meaningful patterns to assist facility managers in strategic planning and provide a knowledge base to help shape future requirements and design briefing. Utilising the prototype system developed here, positive and interesting results regarding patterns and structures of data have been obtained.

Poor functional health literacy : the silent disability for older people

In this information age, people are confronted by verbal, visual and written information. This is especially important in the health field, where information is needed to follow directions, understand prescriptions and undertake preventive behaviours. If provided in written form, much of this information may be inaccessible to people who cannot adequately read. Although poor literacy skills affect all groups in the population, older adults with fewer years of education seem to be particularly disadvantaged by an increasing reliance on written communication of health information. With older age comes a higher risk of illness and disability and a greater potential need to access the health system. As a result, poor literacy skills of older individuals may directly impact their health status. This paper explores the link between functional literacy and health, particularly for the older population, provides strategies to practitioners for the management of this problem, and suggests research initiatives in this area.

Identification of critical input variables for risk-based cost estimates for road maintenance and rehabilitation

An estimation of costs for maintenance and rehabilitation is subject to variation due to the uncertainties of input parameters. This paper presents the results of an analysis to identify input parameters that affect the prediction of variation in road deterioration. Road data obtained from 1688 km of a national highway located in the tropical northeast of Queensland in Australia were used in the analysis. Data were analysed using a probability-based method, the Monte Carlo simulation technique and HDM-4’s roughness prediction model. The results of the analysis indicated that among the input parameters the variability of pavement strength, rut depth, annual equivalent axle load and initial roughness affected the variability of the predicted roughness. The second part of the paper presents an analysis to assess the variation in cost estimates due to the variability of the overall identified critical input parameters.

Towards a Rule-based matrix for evaluating distress mechanisms in bridges

One of the key issues facing public asset owners is the decision of refurbishing aged built assets. This decision requires an assessment of the “remaining service life” of the key components in a building. The remaining service life is significantly dependent upon the existing condition of the asset and future degradation patterns considering durability and functional obsolescence. Recently developed methods on Residual Service Life modelling, require sophisticated data that are not readily available. Most of the data available are in the form of reports prior to undertaking major repairs or in the form of sessional audit reports. Valuable information from these available sources can serve as bench marks for estimating the reference service life. The authors have acquired similar informations from a public asset building in Melbourne. Using these informations, the residual service life of a case study building façade has been estimated in this paper based on state-of-the-art approaches. These estimations have been evaluated against expert opinion. Though the results are encouraging it is clear that the state-of-the-art methodologies can only provide meaningful estimates provided the level and quality of data are available. This investigation resulted in the development of a new framework for maintenance that integrates the condition assessment procedures and factors influencing residual service life

Estimating total cross sections from neutron-nucleus collisions using a simple functional form

Total cross sections for neutron scattering from nuclei, with energies ranging from 10 to 600 MeV and from many nuclei spanning the mass range 6Li to 238U, have been analyzed using a simple, three-parameter, functional form. The calculated cross sections are compared with results obtained by using microscopic (g-folding) optical potentials as well as with experimental data. The functional form reproduces those total cross sections very well. When allowance is made for Ramsauer-like effects in the scattering, the parameters of the functional form required vary smoothly with energy and target mass. They too can be represented by functions of energy and mass.

Willingness to trial functional foods and vitamin supplements: the role of attitudes, subjective norms, and dread of risks

Australian non-users of vitamin supplements (N = 162) and functional foods (N = 226) responded to a questionnaire examining their attitudes, subjective norms, and perceived behavioural control from the Theory of Planned Behaviour (TPB), risk dread and risk familiarity, and willingness to engage in free product trials. The impact of participants’ gender and age was also examined. Attitude and subjective norms were significant determinants of non-users willingness to trial each of the health products. Participants’ dread of the risk associated with the product was also a determinant of willingness to use functional foods. The overall models predicted between 25% and 30% of the variance in people’s willingness to trial the products. The findings provided some support for the TPB in predicting people’s willingness to trial functional foods and vitamin supplements and suggested, for willingness to trial functional foods, that non-users are also influenced by their dread of the risk associated with product use.