Hydrogen spillover mechanism on a pd-doped mg surface as revealed by ab initio density functional calculation

The hydrogenation kinetics of Mg is slow, impeding its application for mobile hydrogen storage. We demonstrate by ab initio density functional theory (DFT) calculations that the reaction path can be greatly modified by adding transition metal catalysts. Contrasting with Ti doping, a Pd dopant will result in a very small activation barrier for both dissociation of molecular hydrogen and diffusion of atomic H on the Mg surface. This new computational finding supports for the first time by ab initio simulationthe proposed hydrogen spillover mechanism for rationalizing experimentally observed fast hydrogenation kinetics for Pd-capped Mg materials.

Managing memory and reducing I/O cost for correlation matrix calculation in bioinformatics

The generation of a correlation matrix from a large set of long gene sequences is a common requirement in many bioinformatics problems such as phylogenetic analysis. The generation is not only computationally intensive but also requires significant memory resources as, typically, few gene sequences can be simultaneously stored in primary memory. The standard practice in such computation is to use frequent input/output (I/O) operations. Therefore, minimizing the number of these operations will yield much faster run-times. This paper develops an approach for the faster and scalable computing of large-size correlation matrices through the full use of available memory and a reduced number of I/O operations. The approach is scalable in the sense that the same algorithms can be executed on different computing platforms with different amounts of memory and can be applied to different problems with different correlation matrix sizes. The significant performance improvement of the approach over the existing approaches is demonstrated through benchmark examples.

Creative city index 2012 - Data sources, calculation methods and tools [Report spreadsheet]

Spreadsheet for Creative City Index 2012

Calculation of dose kernels for radiotherapy applications using the GEANT 4 Monte Carlo toolkit

Dose kernels may be used to calculate dose distributions in radiotherapy (as described by Ahnesjo et al., 1999). Their calculation requires use of Monte Carlo methods, usually by forcing interactions to occur at a point. The Geant4 Monte Carlo toolkit provides a capability to force interactions to occur in a particular volume. We have modified this capability and created a Geant4 application to calculate dose kernels in cartesian, cylindrical, and spherical scoring systems. The simulation considers monoenergetic photons incident at the origin of a 3 m x 3 x 9 3 m water volume. Photons interact via compton, photo-electric, pair production, and rayleigh scattering. By default, Geant4 models photon interactions by sampling a physical interaction length (PIL) for each process. The process returning the smallest PIL is then considered to occur. In order to force the interaction to occur within a given length, L_FIL, we scale each PIL according to the formula: PIL_forced = L_FIL 9 (1 - exp(-PIL/PILo)) where PILo is a constant. This ensures that the process occurs within L_FIL, whilst correctly modelling the relative probability of each process. Dose kernels were produced for an incident photon energy of 0.1, 1.0, and 10.0 MeV. In order to benchmark the code, dose kernels were also calculated using the EGSnrc Edknrc user code. Identical scoring systems were used; namely, the collapsed cone approach of the Edknrc code. Relative dose difference images were then produced. Preliminary results demonstrate the ability of the Geant4 application to reproduce the shape of the dose kernels; median relative dose differences of 12.6, 5.75, and 12.6 % were found for an incident photon energy of 0.1, 1.0, and 10.0 MeV respectively.

A prospective longitudinal survey of fatigue self-management behaviors in patients with advanced cancer

Background: Fatigue is a distressing symptom experienced by approximately 74-88% of patients with advanced cancer. Although there have been advances in managing fatigue with the use of a range of pharmacologic and non-pharmacologic strategies, fatigue is not well-managed in patients with advanced cancer. Objectives: For patients with advanced cancer, the aims of the study were to examine the self-management (SM) behaviours associated with fatigue; the perceived effectiveness of these SM behaviours, and the socio-demographic and clinical factors influencing the effectiveness of these SM behaviours. Methodology: A prospective longitudinal study was undertaken with 152 patients with metastatic breast, lung, colorectal and prostate cancer experiencing fatigue (>3/10) over a two month period. SM behaviours associated with fatigue, medical/demographic characteristics, social support, depression, anxiety, self-efficacy and other symptoms were assessed. Results: Findings indicate that on most fatigue severity measures, levels of fatigue increased slightly over time. On average, participants used nine fatigue SM behaviours at each time point. Participants reported that the most effective SM behaviours were ‘pacing their activities during the day’, ‘planning activities to make the most of energy’, ‘taking short sleeps’, ‘doing things that distract them from their fatigue’, and ‘doing things to improve sleep at night’. Factors associated with the increased effectiveness of fatigue SM behaviours included higher self-efficacy, higher education level, lower levels of depressive symptoms, and lower functional status. These results can be used to inform the design of future interventions to support the use of effective fatigue SM behaviours in this population.

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.

Fatigue self-management : a survey of Chinese cancer patients undergoing chemotherapy

Aims and objectives. To examine Chinese cancer patients’ fatigue self-management, including the types of self-management behaviours used, their confidence in using these behaviours, the degree of relief obtained and the factors associated with patients’ use of fatigue self-management behaviours. Background. Fatigue places significant burden on patients with cancer undergoing chemotherapy. While some studies have explored fatigue self-management in Western settings, very few studies have explored self-management behaviours in China. Design. Cross-sectional self- and/or interviewer-administered survey. Methods. A total of 271 participants with self-reported fatigue in the past week were recruited from a specialist cancer hospital in south-east China. Participants completed measures assessing the use of fatigue self-management behaviours, corresponding self-efficacy, perceived relief levels plus items assessing demographic characteristics, fatigue experiences, distress and social support. Results. A mean of 4_94 (_2_07; range 1–10) fatigue self-management behaviours was reported. Most behaviours were rated as providing moderate relief and were implemented with moderate self-efficacy. Regression analyses identified that having more support from one’s neighbourhood and better functional status predicted the use of a greater number of self-management behaviours. Separate regression analyses identified that greater neighbourhood support predicted greater relief from ‘activity enhancement behaviours’ and that better functional status predicted greater relief from ‘rest and sleep behaviours’. Higher self-efficacy scores predicted greater relief from corresponding behaviours. Conclusions. A range of fatigue self-management behaviours were initiated by Chinese patients with cancer. Individual, condition and environmental factors were found to influence engagement in and relief from fatigue self-managementbehaviours. Relevance to clinical practice. Findings highlight the need for nurses to explore patients’ use of fatigue self-management behaviours and the effectiveness of these behaviours in reducing fatigue. Interventions that improve patients’ self-efficacy and neighbourhood supports have the potential to improve outcomes from fatigue self-management behaviours.

Do nursing interventions targeting concurrent symptoms hold promise for managing fatigue in patients with advanced cancer?

TO THE EDITOR: It was with great interest that I read two recent articles by de Raaf et al1, and Bruera et al2. These authors are to be congratulated for completing two of the very few high quality randomized trials that evaluate complex interventions for managing fatigue in patients with advanced cancer. de Raaf et al conducted a non-blinded RCT with 152 patients with advanced cancer and reported significant reduction of fatigue in patients who received a nurse-led monitoring and protocol-guided treatment of physical symptoms compared with those who received usual care1. Patients who received this intervention experienced a significant improvement over time in general fatigue, at one-month follow-up and two-month follow-up. Another recent RCT conducted with 141 patients with advanced cancer by Bruera et al2 did not find any benefits of a nursing telephone intervention that involved systematic symptom assessment/management, medication review, psychosocial support and patient education in fatigue reduction, compared to those who received a control telephone intervention conducted by a non-professional...

Quality of life, fatigue and activity in Australians with chronic kidney disease : a longitudinal study

Aims and objectives This study sought to determine the relationship between health related quality of life (HRQoL), fatigue and activity levels of people with anaemia secondary to chronic kidney disease (CKD) over a 12 month period following the introduction of an erythropoietin stimulating agent (ESA). Background CKD occurs in five stages and it is a complex chronic illness which severely impacts on an individual’s HRQoL, and ability to perform everyday activities. Fatigue is also a common symptom experienced by people with CKD. Design and methods Using a longitudinal repeated measures design, 28 people with CKD completed the SF-36, human activity profile and fatigue severity scale at the commencement of an ESA and then at 3, 6 and 12 months. Results Over a 12 month period, people reported a significant change in HRQoL in relation to role physical, vitality, mental health/emotional well-being and overall mental health. However activity levels did not significantly improve during that time. Both the amount of breathlessness and level of fatigue were highest at baseline and declined over time. Both fatigue and breathlessness were correlated with less reported general health over time. Conclusion Renal nurses, in dialysis units and CKD outpatient clinics, have repeated and frequent contact with people with CKD over long periods of time, and are in an ideal position to routinely assess fatigue and activity levels and to institute timely interventions. Early detection would enable timely nursing interventions to optimise HRQoL and independent activity. Relevance to Clinical Practice Drawing on rehabilitation nursing interventions could assist renal nurses to minimize the burden of fatigue and its impact on simple everyday activities and a person’s quality of life. These interventions are important for people who are living at home and could assist in lowering the burden on home support services.

Efficacy of proxy definitions for identification of fatigue/sleep-related crashes : an Australian evaluation

Fatigue/sleepiness is recognised as an important contributory factor in fatal and serious injury road traffic incidents (RTIs), however, identifying fatigue/sleepiness as a causal factor remains an uncertain science. Within Australia attending police officers at a RTI report the causal factors; one option is fatigue/sleepiness. In some Australian jurisdictions police incident databases are subject to post hoc analysis using a proxy definition for fatigue/sleepiness. This secondary analysis identifies further RTIs caused by fatigue/sleepiness not initially identified by attending officers. The current study investigates the efficacy of such proxy definitions for attributing fatigue/sleepiness as a RTI causal factor. Over 1600 Australian drivers were surveyed regarding their experience and involvement in fatigue/sleep-related RTIs and near-misses during the past five years. Driving while fatigued/sleepy had been experienced by the majority of participants (66.0% of participants). Fatigue/sleep-related near misses were reported by 19.1% of participants, with 2.4% being involved in a fatigue/sleep-related RTI. Examination of the characteristics for the most recent event (either a near miss or crash) found that the largest proportion of incidents (28.0%) occurred when commuting to or from work, followed by social activities (25.1%), holiday travel (19.8%), or for work purposes (10.1%). The fatigue/sleep related RTI and near-miss experience of a representative sample of Australian drivers does not reflect the proxy definitions used for fatigue/sleepiness identification. In particular those RTIs that occur in urban areas and at slow speeds may not be identified. While important to have a strategy for identifying fatigue/sleepiness related RTIs proxy measures appear best suited to identifying specific subsets of such RTIs.

Fatigue behaviour of corrugated roofing under cycling wind loading

Low cycle fatigue cracking of light gauge metal roofing was investigated by testing a number of two-span corrugated roofing assemblies with different spans and fastening systems under cyclic uplift wind loading. Fatigue results correlated quite well with the corresponding static results reported earlier, and revealed the dependence of fatigue behaviour on the fastening system used. A comparison was made of one fastening system with the other regarding fatigue performance .

Computer simulation of the fatigue behaviour of roof cladding during the passage of a tropical cyclone

This paper describes the development of an analytical model used to simulate the fatigue behaviour of roof cladding during the passage of a tropical cyclone. The model incorporated into a computer program uses wind pressure data from wind tunnel tests in combination with time history information on wind speed and direction during a tropical cyclone, and experimental fatigue characteristics data of roof claddings. The wind pressure data is analysed using a rainflow form of analysis, and a fatigue damage index calculated using a modified form of Miner's rule. Some of the results obtained to date and their significance in relation to the review of current fatigue tests are presented. The model appears to be reasonable for comparative estimation of fatigue life, but an improvement of Miner's rule is required for the prediction of actual fatigue life.