1000 resultados para 250699 Theoretical and Computational Chemistry not elsewhere classified


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An increasing number of studies are highlighting the alarming proportion of motorists that drive after having consumed illicit drugs. However presently, little attention has focused on the factors that may facilitate drug driving from a criminogenic paradigm. This study evaluated the contribution of deterrence, defiance, and deviance theories on intentions to drug drive to determine factors that might facilitate or reduce this behaviour. A total of 922 individuals completed a questionnaire that assessed frequency of drug use and a variety of perceptions on deterrence, defiance, and deviance constructs. The analysis showed that the defiance constructs (i.e., experiencing feelings of shame and believing in the legitimacy of sanctioning authority) and the deviance constructs (i.e., moral attachment to the norm and having a criminal conviction) were predictive of drug driving intentions. The facets of deterrence theory were not found to be significant predictors. Ultimately, this study illustrates that a range of behavioural and perceptual factors have the capacity to influence decisions to drug drive. As a result, there appears the need to extend the focus of research endeavours beyond legal sanctions to examine other factors that may be utilised to both understand the aetiology of drug driving as well as increase the possibility of compliance with the corresponding legislation.

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Use of ball projection machines in the acquisition of interceptive skill has recently been questioned. The use of projection machines in developmental and elite fast ball sports programmes is not a trivial issue, since they play a crucial role in reducing injury incidence in players and coaches. A compelling challenge for sports science is to provide theoretical principles to guide how and when projection machines might be used for acquisition of ball skills and preparation for competition in developmental and elite sport performance programmes. Here, we propose how principles from an ecological dynamics theoretical framework could be adopted by sports scientists, pedagogues and coaches to underpin the design of interventions, practice and training tasks, including the use of hybrid video-projection technologies. The assessment of representative learning design during practice may provide ways to optimize developmental programmes in fast ball sports and inform the principled use of ball projection machines.

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Urban settlements, with their role as economic and governance nerve centres, are rapidly expanding in size and in consumption of resources, and consequently have significant impacts on the environment. The transition to an ‘eco-city’ - an urban settlement that adopts the goals and principles in the urban metabolism model - needs to occur to meet the challenges posed by a multitude of pressures including population growth, climate change and resource depletion. Thus, the adoption and integration of ‘sustainable development’ into the management of urban growth is one of the most critical governance issues for urban settlements. A framework in which sustainable development can be achieved is through the lenses of the established theoretical concept of ‘urban metabolism’. The key facet of the proposed ‘Integrated Urban Metabolism Framework’ is the provision of a platform whereby different fields can appreciate, absorb and learn from other areas, to increase the understanding of where each and every one of the pieces fit together in order to create a larger, holistic approach to the currently stagnant problem of unsustainable development.

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The use of vibrational spectroscopic techniques to characterise historical artefacts and art works continues to grow and to provide the archaeologist and art historian with significant information with which to understand the nature and activities of previous peoples and civilizations. In addition, conservators can gain knowledge of the composition of artworks or historical objects and so are better equipped to ensure their preservation. Both infrared and Raman have been widely used. Microspectroscopy is the preferred sampling technique as it requires only a very small sample, which often can be recovered. The use of synchrotron radiation in conjunction with IR microspectroscopy is increasing because of the substantial benefits in terms of improved spatial resolution and signal-to-noise ratio. The key trend for the future is the growth in the use of portable instruments, both IR and Raman, which are becoming important because they allow non-destructive measurements to be made in situ, for example at an archaeological site or at a museum.

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129I is a radioactive isotope of iodine that is readily absorbed by the body. In this paper we investigated the potential of a 3:1 Zn/Al layered double hydroxide (LDH) as a sorbent for the removal of iodine and iodide from water. Synthetic Zn6Al2(OH)16(CO3)∙4H2O was prepared by the co-precipitation before thermal activation. The LDH was treated with solutions containing iodide and iodine. It was found that iodine could be more easily removed from solution than iodide. Powder X-ray diffraction revealed the destruction of the LDH structure during thermal activation and the successful reformation of a similar LDH material after treatment with the iodide or iodine solution. Thermal decomposition of all samples studied by thermogravimetry appeared to be similar. A new decomposition mechanism similar to one previously described in the literature was proposed for the Zn/Al LDH. The total mass loss of samples treated with iodide and iodine was significantly lower than that of the original LDH indicating that iodine species may form non-removable anions when intercalated into the LDH structure. Evolved gas mass spectrometry failed to detect any iodine species lost as gases during the decomposition of iodide treated LDH however, small quantities of iodine species were observed during decomposition of samples treated with iodine solution.

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This paper reports on a mixed-methods study of social exclusion experiences among 233 resettled refugees living in urban and regional Queensland, Australia. The findings reported here are drawn from the SettleMEN project, a longitudinal investigation of health and settlement experiences among recently arrived adult men from refugee backgrounds conducted between 2008 and 2010. Using questionnaire surveys and semi-structured interviews, we examine four key dimensions of social exclusion: production, consumption, social relations, and services. We show that, overall, participants experienced high levels of social exclusion across all four dimensions. Participants living in regional areas were significantly more likely to be excluded from production, social relations, and services. We argue that there is a pressing need to tackle barriers to economic participation and discrimination in order to promote the social inclusion of men from refugee backgrounds.

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Differences in the NMR detectability of 39K in various excised rat tissues (liver, brain, kidney, muscle, and testes) have been observed. The lowest NMR detectability occurs for liver (61 ± 3% of potassium as measured by flame photometry) and highest for erythrocytes (100 ± 7%). These differences in detectability correlate with differences in the measured 39K NMR relaxation constants in the same tissues. 39K detectabilities were also found to correlate inversely with the mitochondrial content of the tissues. Mitochondria prepared from liver showed greatly reduced 39K NMR detectability when compared with the tissue from which it was derived, 31.6 ± 9% of potassium measured by flame photometry compared to 61 ± 3%. The detectability of potassium in mitochondria was too low to enable the measurement of relaxation constants. This study indicates that differences in tissue structure, particularly mitochondrial content are important in determining 39K detectability and measured relaxation rates.

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The DNA damage response encompasses a complex series of signaling pathways that function to regulate and facilitate the repair of damaged DNA. Recent studies have shown that the repair of transcriptionally inactive chromatin, named heterochromatin, is dependent upon the phosphorylation of the co-repressor, Krüppel-associated box (KRAB) domain-associated protein (KAP-1), by the ataxia telangiectasia-mutated (ATM) kinase. Co-repressors, such as KAP-1, function to regulate the rigid structure of heterochromatin by recruiting histone-modifying enzymes, such HDAC1/2, SETDB1, and nucleosome-remodeling complexes such as CHD3. Here, we have characterized a phosphorylation site in the HP1-binding domain of KAP-1, Ser-473, which is phosphorylated by the cell cycle checkpoint kinase Chk2. Expression of a nonphosphorylatable S473A mutant conferred cellular sensitivity to DNA-damaging agents and led to defective repair of DNA double-strand breaks in heterochromatin. In addition, cells expressing S473A also displayed defective mobilization of the HP1-β chromodomain protein. The DNA repair defect observed in cells expressing S473A was alleviated by depletion of HP1-β, suggesting that phosphorylation of KAP-1 on Ser-473 promotes the mobilization of HP1-β from heterochromatin and subsequent DNA repair. These results suggest a novel mechanism of KAP-1-mediated chromatin restructuring via Chk2-regulated HP1-β exchange from heterochromatin, promoting DNA repair.

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Despite increasingly stringent energy performance regulations for new homes, southeast Queensland has a high and growing penetration of, and reliance on, air conditioners to provide thermal comfort to housing inhabitants. This reliance impacts on electricity infrastructure investment which is the key driving force behind rising electricity prices. This paper reports initial findings of a research project that seeks to better understand three key issues: (i) how families manage their thermal comfort in summer and how well their homes limit overheating; (ii) the extent to which the homes have been constructed according to the building approval documentation; and (iii) the impact that these issues have on urban design, especially in relation to electricity infrastructure in urban developments.

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A Poly (ethylene oxide) based polymer electrolyte impregnated with 2-Mercapto benzimidazole was comprehensively characterized by XRD, UV–visible spectroscopy, FTIR as well as electrochemical impedance spectroscopy. It was found that the crystallization of PEO was dramatically reduced and the ionic conductivity of the electrolyte was increased 4.5 fold by addition of 2-Mercapto benzimidazole. UV–visible and FTIR spectroscopes indicated the formation of charge transfer complex between 2-Mercapto benzimidazole and iodine of the electrolyte. Dye-sensitized solar cells with the polymer electrolytes were assembled. It was found that both the photocurrent density and photovoltage were enhanced with respect to the DSC without 2-Mercapto benzimidazole, leading to a 60% increase of the performance of the cell.

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The influence of different electrolyte cations ((Li+, Na+, Mg2+, tetrabutyl ammonium (TBA+)) on the TiO2 conduction band energy (Ec) the effective electron lifetime (τn), and the effective electron diffusion coefficient (Dn) in dye-sensitized solar cells (DSCs) was studied quantitatively. The separation between Ec and the redox Fermi level, EF,redox, was found to decrease as the charge/radius ratio of the cations increased. Ec in the Mg2+ electrolyte was found to be 170 meV lower than that in the Na+ electrolyte and 400 meV lower than that in the TBA+ electrolyte. Comparison of Dn and τn in the different electrolytes was carried out by using the trapped electron concentration as a measure of the energy difference between Ec and the quasi-Fermi level, nEF, under different illumination levels. Plots of Dn as a function of the trapped electron density, nt, were found to be relatively insensitive to the electrolyte cation, indicating that the density and energetic distribution of electron traps in TiO2 are similar in all of the electrolytes studied. By contrast, plots of τn versus nt for the different cations showed that the rate of electron back reaction is more than an order of magnitude faster in the TBA+ electrolyte compared with the Na+ and Li+ electrolytes. The electron diffusion lengths in the different electrolytes followed the sequence of Na+ > Li+ > Mg2+ > TBA+. The trends observed in the AM 1.5 current–voltage characteristics of the DSCs are rationalized on the basis of the conduction band shifts and changes in electron lifetime.

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Understanding the physical characteristics of the indoor environment that affect human health and wellbeing is the key requirement underpinning the beneficial design of a healthcare facility (HCF). We reviewed and summarised physical factors of the indoor environment reported to affect human health and wellbeing in HCFs. Research materials included articles identified in a Pubmed search, guidelines, books, reports and monographs, as well as the bibliographies of review articles in the area studied. Of these, 209 publications were selected for this review. According to the literature, there is evidence that the following physical factors of the indoor environment affect the health and wellbeing of human beings in an HCF: safety, ventilation and HVAC systems, thermal environment, acoustic environment, interior layout and room type, windows (including daylight and views), nature and gardens, lighting, colour, floor covering, furniture and its placement, ergonomics, wayfinding, artworks and music. Some of these, in themselves, directly promote or hinder health and wellbeing, but the physical factors may also have numerous indirect impacts by influencing the behaviour, actions, and interactions of patients, their families and the staff members. The findings of this research enable a good understanding of the different physical factors of the indoor environment on health and wellbeing and provide a practical resource for those responsible for the design and operate the facilities as well as researchers investigating these factors. However, more studies are needed in order to inform the design of optimally beneficial indoor environments in HCFs for all user groups.

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Background: Bicycle commuting in an urban environment of high air pollution is known as a potential health risk, especially for susceptible individuals. While risk management strategies aimed to reduce motorised traffic emissions exposure have been suggested, limited studies have assessed the utility of such strategies in real-world circumstances. Objectives: The potential of reducing exposure to ultrafine particles (UFP; < 0.1 µm) during bicycle commuting by lowering interaction with motorised traffic was investigated with real-time air pollution and acute inflammatory measurements in healthy individuals using their typical, and an alternative to their typical, bicycle commute route. Methods: Thirty-five healthy adults (mean ± SD: age = 39 ± 11 yr; 29% female) each completed two return trips of their typical route (HIGH) and a pre-determined altered route of lower interaction with motorised traffic (LOW; determined by the proportion of on-road cycle paths). Particle number concentration (PNC) and diameter (PD) were monitored in real-time in-commute. Acute inflammatory indices of respiratory symptom incidence, lung function and spontaneous sputum (for inflammatory cell analyses) were collected immediately pre-commute, and one and three hours post-commute. Results: LOW resulted in a significant reduction in mean PNC (1.91 x e4 ± 0.93 x e4 ppcc vs. 2.95 x e4 ± 1.50 x e4 ppcc; p ≤ 0.001). Besides incidence of in-commute offensive odour detection (42 vs. 56 %; p = 0.019), incidence of dust and soot observation (33 vs. 47 %; p = 0.038) and nasopharyngeal irritation (31 vs. 41 %; p = 0.007), acute inflammatory indices were not significantly associated to in-commute PNC, nor were these indices reduced with LOW compared to HIGH. Conclusions: Exposure to PNC, and the incidence of offensive odour and nasopharyngeal irritation, can be significantly reduced when utilising a strategy of lowering interaction with motorised traffic whilst bicycle commuting, which may bring important benefits for both healthy and susceptible individuals.

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An accurate evaluation of the airborne particle dose-response relationship requires detailed measurements of the actual particle concentration levels that people are exposed to, in every microenvironment in which they reside. The aim of this work was to perform an exposure assessment of children in relation to two different aerosol species: ultrafine particles (UFPs) and black carbon (BC). To this purpose, personal exposure measurements, in terms of UFP and BC concentrations, were performed on 103 children aged 8-11 years (10.1 ± 1.1 years) using hand-held particle counters and aethalometers. Simultaneously, a time-activity diary and a portable GPS were used to determine the children’s daily time-activity pattern and estimate their inhaled dose of UFPs and BC. The median concentration to which the study population was exposed was found to be comparable to the high levels typically detected in urban traffic microenvironments, in terms of both particle number (2.2×104 part. cm-3) and BC (3.8 μg m-3) concentrations. Daily inhaled doses were also found to be relatively high and were equal to 3.35×1011 part. day-1 and 3.92×101 μg day-1 for UFPs and BC, respectively. Cooking and using transportation were recognized as the main activities contributing to overall daily exposure, when normalized according to their corresponding time contribution for UFPs and BC, respectively. Therefore, UFPs and BC could represent tracers of children exposure to particulate pollution from indoor cooking activities and transportation microenvironments, respectively.