Co‐operative cross‐platform courseware development

The UKMCC (UK Mathematics Courseware Consortium) is a Consortium funded under TLTP (Training and Learning Technology Programme) to produce courseware for service mathematics teaching, using the SEFI (Société Européenne pour la Formation des Ingénieurs) syllabus. There are agreed courseware design guidelines and a simple courseware management system which allows cross‐referencing. Courseware is divided into modules, with an author as implementer for each. On any one hardware platform, a variety of authoring languages is possible. Across hardware platforms, the design guidelines ensure that conversion is possible, and will preserve look and feel. We argue here that these arrangements provide a basis for continued co‐operation between authors and future development as the technology changes

Computing inelastic neutron scattering spectra from molecular dynamics trajectories

Inelastic neutron scattering (INS) provides a weighted density of phonon modes. Currently, INS spectra can only be interpreted for perfectly crystalline materials because of high computational cost for electronic simulations. INS has the potential to provide detailed morphological information if sufficiently large volumes and appropriate structural variety are simulated. Here, we propose a method that allows direct comparison between INS data with molecular dynamics simulations, a simulation method that is frequently used to simulate semicrystalline/amorphous materials. We illustrate the technique by analyzing spectra of a well-studied conjugated polymer, poly(3-hexylthiophene-2,5-diyl) (P3HT) and conclude that our technique provides improved volume and structural variety, but that the classical force field requires improvement before the morphology can be accurately interpreted

Characterization of polymer-fullerene mixtures for organic photovoltaics by systematically coarse-grained molecular simulations

Organic photovoltaic devices, which include polymer-based solar cells, show promise as cheap alternatives to silicon-based photovoltaics. Polymer solar cells use a mixture of a light-absorbing conducting polymer as the electron donor and a fullerene derivative as the electron acceptor in the solar cell's photoactive layer. The components are generally mixed together to produce a bicontinuous percolating network called a bulk heterojunction. In a previous paper [21] we developed a systematically coarse-grained simulation model of mixtures of the widely used conducting polymer poly(3-hexylthiophene) (P3HT) and the simplest fullerene C60. Here we analyze the ensuing polymer structures and mixture morphologies to understand the local structure of these devices, which provide a crucial basis for the future optimization of bulk-heterojunction morphology. © 2010 Elsevier B.V.David M. Huang, Adam J. Moule and Roland Fallerhttp://www.journals.elsevier.com/fluid-phase-equilibria

An analysis of the methyl rotation dynamics in the S0 (X̃ 1A1) and T1 (ã 3A2) states of thioacetone, (CH3)2 CS and (CD 3)2 CS from pyrolysis jet spectra

Jet-cooled, laser-induced phosphorescence excitation spectra (LIP) of thioacetone (CH3)2CS/(CD3)2 CS have been recorded over the region 16 800-18 500 cm-1 using the pyrolysis jet spectroscopic technique. The responsible electronic transition, T 1 ←-S0, ã 3 A ″ ← X̃ 1A1, results from an n → π* electron promotion and gives rise to a pattern of vibronic bands that were attributed to activity of the methyl torsion and the sulphur out-of-plane wagging modes. The intensities of the torsional and wagging progressions in the excitation spectra were interpreted in terms of a C2υ-Cs molecular distortion of the triplet molecule from its singlet ground state equilibrium structure. A complete unrestricted Hartree-Fock (UHF) ab initio molecular orbital (MO) structural optimization of the T1 state predicted that the sulphur was displaced by 27.36° from the molecular plane and the methyl groups were rotated by 10.93° in clockwise-counterclockwise directions. Restricted Hartree-Fock (RHF) calculations were used to generate the F(θ1,θ2) potential surface governing methyl rotation for the S0 state. This was incorporated into a two-dimensional Hamiltonian, symmetrized for the G36 point group and solved variationally for the torsional frequencies. The calculated frequencies of 159.97/118.94 for the ν17 (b1) mode of S0 (CH3)2CS/(CD3)2 CS were found to agree with the experimental values, 153.2/114.7 cm-1. © 1991 American Institute of Physics.The authors are grateful to the Natural Sciences and Engineering Research Council of Canada for financial support of this work. D. J. C. acknowledges the support of the National Science Foundation through Grant No. CHE-8914403.Peer Reviewe

A comparative MD study of the local structure of polymer semiconductors P3HT and PBTTT

Atomistic molecular dynamics simulations of P3HT and PBTTT-C12 at finite temperatures are carried out to investigate the nanoscale structural properties that lead to higher measured hole mobility in PBTTT versus P3HT field-effect transistors. Simulations of the polymer melts show that the structural properties in PBTTT facilitate both intra- and inter-chain charge transport compared with P3HT due to a greater degree of planarity, closer and more parallel stacking of the thiophene and thienothiophene rings, and possible interdigitation of the dodecyl side chains. The crucial role played by the bulky dodecyl side chain and thienothiophene ring, respectively, in determining intra-chain and inter-chain structural order is clarified.Khanh Do, David M. Huang, Roland Faller and Adam J. Moul

Multi-scale modeling of bulk heterojunctions for organic photovoltaic applications

Originally published by InTech, available from http://www.intechopen.com/books/third-generation-photovoltaicsVaruni Dantanarayana, David M. Huang, Jennifer A. Staton, Adam J. Moulé and Roland Falle

Prevalence and microbiological characteristics of clinically infected foot-ulcers in patients with rheumatoid arthritis: A retrospective exploratory study

Background: The prevalence of foot ulcers in patients with rheumatoid arthritis (RA) has been reported at almost 10 %. These foot ulcers often occur at multiple sites and are reoccurring, with the potential risk of infection increased due to RA diagnosis and disease modifying medications. The objective of this study was to estimate the prevalence of clinical infection in foot-ulcers of patients with RA; describe the microbiological characteristics and investigate risk factors. Methods: Retrospective clinical data was collected for all patients attending a rheumatology foot ulcer clinic between 1st May 2012 and 1st May 2013: wound swab data was collected from those with clinical infection. Results: Twenty-eight patients with RA and foot-ulcers were identified; eight of these patients had clinical infection and wound swabs taken (29 %). Of these eight patients there were equal men and women, with median age 74 years, and average disease duration 22 years. Cardiovascular disease/peripheral-vascular disease (CVD/PVD) were reported in six patients, diabetes in two patients. Six patients were treated with disease-modifying anti-rheumatic drugs (DMARDs); three were on biologic medications and two on steroids. Five wound swabs cultured skin flora, one staphylococcus aureus, one had no growth after culture; and one was rejected due to labelling error. Conclusion: Almost a third of people with RA and foot ulcers attending clinic over one year had clinical infection, however microbiological analysis failed to isolate pathogens in six of seven wound swabs. This may be due to inaccurate diagnosis of ulcer infection or to issues with sampling, collection, transport, analysis or reporting. There was insufficient data to relate risk of clinical infection with risk factors. Further research is required to identify the most appropriate techniques for infection diagnosis, wound sampling and processing. Trial registration: Ethical approval was obtained from University of Leeds, Faculty of Medicine and Health (Reference number: SHREC/RP/349)

Public involvement in research: Assessing impact through a realist evaluation

BackgroundThis study was concerned with developing the evidence base for public involvement in research in health and social care. There now is significant support for public involvement within the National Institute for Health Research, and researchers applying for National Institute for Health Research grants are expected to involve the public. Despite this policy commitment, evidence for the benefits of public involvement in research remains limited. This study addressed this need through a realist evaluation.Aim and objectivesThe aim was to identify the contextual factors and mechanisms that are regularly associated with effective public involvement in research. The objectives included identifying a sample of eight research projects and their desired outcomes of public involvement, tracking the impact of public involvement in these case studies, and comparing the associated contextual factors and mechanisms.DesignThe research design was based on the application of realist theory of evaluation, which argues that social programmes are driven by an underlying vision of change – a ‘programme theory’ of how the intervention is supposed to work. The role of the evaluator is to compare theory and practice. Impact can be understood by identifying regularities of context, mechanism and outcome. Thus the key question for the evaluator is ‘What works for whom in what circumstances . . . and why?’ (Pawson R. The Science of Evaluation. London: Sage; 2013). We therefore planned a realist evaluation based on qualitative case studies of public involvement in research.Setting and participantsEight diverse case studies of research projects in health and social care took place over the calendar year 2012 with 88 interviews from 42 participants across the eight studies: researchers, research managers, third-sector partners and research partners (members of the public involved in research).ResultsCase study data supported the importance of some aspects of our theory of public involvement in research and led us to amend other elements. Public involvement was associated with improvements in research design and delivery, particularly recruitment strategies and materials, and data collection tools. This study identified the previously unrecognised importance of principal investigator leadership as a key contextual factor leading to the impact of public involvement; alternatively, public involvement might still be effective without principal investigator leadership where there is a wider culture of involvement. In terms of the mechanisms of involvement, allocating staff time to facilitate involvement appeared more important than formal budgeting. Another important new finding was that many research proposals significantly undercosted public involvement. Nurturing good interpersonal relationships was crucial to effective involvement. Payment for research partner time and formal training appeared more significant for some types of public involvement than others. Feedback to research partners on the value of their contribution was important in maintaining motivation and confidence.ConclusionsA revised theory of public involvement in research was developed and tested, which identifies key regularities of context, mechanism and outcome in how public involvement in research works. Implications for future research include the need to further explore how leadership on public involvement might be facilitated, methodological work on assessing impact and the development of economic analysis of involvement.Funding detailsThe National Institute for Health Research Health Service and Delivery programme

Immunocytochemical determination of the subcellular distribution of ascorbate in plants

Ascorbate is an important antioxidant in plants and fulfills many functions related to plant defense, redox signaling and modulation of gene expression. We have analyzed the subcellular distribution of reduced and oxidized ascorbate in leaf cells of Arabidopsis thaliana and Nicotiana tabacum by high-resolution immuno electron microscopy. The accuracy and specificity of the applied method is supported by several observations. First, preadsorption of the ascorbate antisera with ascorbic acid or dehydroascorbic acid resulted in the reduction of the labeling to background levels. Second, the overall labeling density was reduced between 50 and 61% in the ascorbate-deficient Arabidopsis mutants vtc1-2 and vtc2-1, which correlated well with biochemical measurements. The highest ascorbate-specific labeling was detected in nuclei and the cytosol whereas the lowest levels were found in vacuoles. Intermediate labeling was observed in chloroplasts, mitochondria and peroxisomes. This method was used to determine the subcellular ascorbate distribution in leaf cells of plants exposed to high light intensity, a stress factor that is well known to cause an increase in cellular ascorbate concentration. High light intensities resulted in a strong increase in overall labeling density. Interestingly, the strongest compartment-specific increase was found in vacuoles (fourfold) and in plastids (twofold). Ascorbate-specific labeling was restricted to the matrix of mitochondria and to the stroma of chloroplasts in control plants but was also detected in the lumen of thylakoids after high light exposure. In summary, this study reveals an improved insight into the subcellular distribution of ascorbate in plants and the method can now be applied to determine compartment-specific changes in ascorbate in response to various stress situations

Does peer learning or higher levels of e-learning improve learning abilities? A randomized controlled trial

Background and aims : The fast development of e-learning and social forums demands us to update our understanding of e-learning and peer learning. We aimed to investigate if higher, pre-defined levels of e-learning or social interaction in web forums improved students’ learning ability. Methods : One hundred and twenty Danish medical students were randomized to six groups all with 20 students (eCases level 1, eCases level 2, eCases level 2+, eTextbook level 1, eTextbook level 2, and eTextbook level 2+). All students participated in a pre-test, Group 1 participated in an interactive case-based e-learning program, while Group 2 was presented with textbook material electronically. The 2+ groups were able to discuss the material between themselves in a web forum. The subject was head injury and associated treatment and observation guidelines in the emergency room. Following the e-learning, all students completed a post-test. Pre- and post-tests both consisted of 25 questions randomly chosen from a pool of 50 different questions. Results : All students concluded the study with comparable pre-test results. Students at Level 2 (in both groups) improved statistically significant compared to students at level 1 (p>0.05). There was no statistically significant difference between level 2 and level 2+. However, level 2+ was associated with statistically significant greater student's satisfaction than the rest of the students (p>0.05). Conclusions : This study applies a new way of comparing different types of e-learning using a pre-defined level division and the possibility of peer learning. Our findings show that higher levels of e-learning does in fact provide better results when compared with the same type of e-learning at lower levels. While social interaction in web forums increase student satisfaction, learning ability does not seem to change. Both findings are relevant when designing new e-learning materials