Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region

Shape corrections to the standard approximate Kohn-Sham exchange-correlation (xc) potentials are considered with the aim to improve the excitation energies (especially for higher excitations) calculated with time-dependent density functional perturbation theory. A scheme of gradient-regulated connection (GRAC) of inner to outer parts of a model potential is developed. Asymptotic corrections based either on the potential of Fermi and Amaldi or van Leeuwen and Baerends (LB) are seamlessly connected to the (shifted) xc potential of Becke and Perdew (BP) with the GRAC procedure, and are employed to calculate the vertical excitation energies of the prototype molecules N-2, CO, CH2O, C2H4, C5NH5, C6H6, Li-2, Na-2, K-2. The results are compared with those of the alternative interpolation scheme of Tozer and Handy as well as with the results of the potential obtained with the statistical averaging of (model) orbital potentials. Various asymptotically corrected potentials produce high quality excitation energies, which in quite a few cases approach the benchmark accuracy of 0.1 eV for the electronic spectra. Based on these results, the potential BP-GRAC-LB is proposed for molecular response calculations, which is a smooth potential and a genuine "local" density functional with an analytical representation. (C) 2001 American Institute of Physics.

Single crystal CVD diamond growth strategy by the use of a 3D geometrical model: Growth on (113) oriented substrates

The quality of single crystal diamond obtained by microwave CVD processes has been drastically improved in the last 5 years thanks to surface pretreatment of the substrates [A. Tallaire, J. Achard, F. Silva, R.S. Sussmann, A. Gicquel, E. Rzepka, Physica Status Solidi (A) 201, 2419-2424 (2004); G. Bogdan, M. Nesladek, J. D'Haen, J. Maes, V.V. Moshchalkov, K. Haenen, M. D'Olieslaeger, Physica Status Solidi (A) 202, 2066-2072 (2005); M. Yamamoto, T. Teraji, T. Ito, Journal of Crystal Growth 285, 130-136 (2005)]. Additionally, recent results have unambiguously shown the occurrence of (110) faces on crystal edges and (113) faces on crystal corners [F. Silva, J. Achard, X. Bonnin, A. Michau, A. Tallaire, O. Brinza, A. Gicquel, Physica Status Solidi (A) 203, 3049-3055 (2006)]. We have developed a 3D geometrical growth model to account for the final crystal morphology. The basic parameters of this growth model are the relative displacement speeds of (111), (110) and (113) faces normalized to that of the (100) faces, respectively alpha, beta, and gamma. This model predicts both the final equilibrium shape of the crystal (i.e. after infinite growth time) and the crystal morphology as a function of alpha, beta, gamma, and deposition time.

An optimized operating point, deduced from the model, has been validated experimentally by measuring the growth rate in (100), (111), (110), and (113) orientations. Furthermore, the evolution of alpha, beta, gamma as a function of methane concentration in the gas discharge has been established. From these results, crystal growth strategies can be proposed in order, for example, to enlarge the deposition area. In particular, we will show, using the growth model, that the only possibility to significantly increase the deposition area is, for our growth conditions, to use a (113) oriented substrate. A comparison between the grown crystal and the model results will be discussed and characterizations of the grown film (Photoluminescence spectroscopy, EPR, SEM) will be presented. (C) 2008 Elsevier B.V. All rights reserved.

A shared care model pilot for palliative home care in a rural area:Impact on symptoms, distress, and place of death

Context: Shared care models integrating family physician services with interdisciplinary palliative care specialist teams are critical to improve access to quality palliative home care and address multiple domains of end-of-life issues and needs. Objectives: To examine the impact of a shared care pilot program on the primary outcomes of symptom severity and emotional distress (patient and family separately) over time and, secondarily, the concordance between patient preferences and place of death. Methods: An inception cohort of patients (n = 95) with advanced, progressive disease, expected to die within six months, were recruited from three rural family physician group practices (21 physicians) and followed prospectively until death or pilot end. Serial measurement of symptoms, emotional distress (patient and family), and preferences for place of death was performed, with analysis of changes in distress outcomes assessed using t-tests and general linear models. Results: Symptoms trended toward improvement, with a significant reduction in anxiety from baseline to 14 days noted. Symptom and emotional distress were maintained below high severity (7-10), and a high rate of home death compared with population norms was observed. Conclusion: Future controlled studies are needed to examine outcomes for shared care models with comparison groups. Shared care models build on family physician capacity and as such are promising in the development of palliative home care programs to improve access to quality palliative home care and foster health system integration. © 2011 U.S. Cancer Pain Relief Committee. Published by Elsevier Inc. All rights reserved.

Testate amoebae (thecamoebians) as water quality indicators in lakes: development of a modern distributional dataset from the Greater Toronto Area

Thecamoebians were examined from 123 surface sediment samples collected from 45 lakes in the Greater Toronto Area (GTA) and the surrounding region to i) elucidate the controls on faunal distribution in modern lake environments; and ii) to consider the utility of thecamoebians in quantitative studies of water quality change. This area was chosen because it includes a high density of lakes that are threatened by urban development and where water quality has deteriorated locally as a result of contaminant inputs, particularly nutrients. Canonical Correspondence analysis (CCA) and a series of partial CCAs were used to examine species-environment relationships. Twenty-four environmental variables were considered, including water properties (e.g. pH, DO, conductivity), substrate characteristics, nutrient loading, and environmentally available metals. The thecamoebian assemblages showed a strong association with Olsen's Phosphorus, reflecting the eutrophic status of many of the lakes, and locally to elevated conductivity measurements, which appear to reflect road salt inputs associated with winter de-icing operations. A transfer function was developed for Olsen P using this training set based on weighted averaging with inverse deshrinking (WA Inv). The model was applied to infer past changes in Phosphorus enrichment in core samples from several lakes, including eutrophic Haynes Lake within the GTA. Thecamoebian-inferred changes in sedimentary Phosphorus from a 210Pb dated core from Haynes Lake are related to i) widespread introduction of chemical fertilizers to agricultural land in the post WWII era; ii) a steep decline in Phosphorous with a change in agricultural practices in the late 1970s; and iii) the construction of a golf course in close proximity to the lake in the early 1990s. This preliminary study confirms that thecamoebians have considerable potential as indicators of eutrophication in lakes and can provide an estimate of baseline conditions.

A Hydrodynamic Modelling Framework for Strangford Lough Part 1: Tidal Model

Hydrodynamic models are a powerful tool that can be used by a wide range of end users to assist in predicting the effects of both physical and biological processes on local environmental conditions. This paper describes the development of a tidal model for Strangford Lough, Northern Ireland, a body of water renowned for the location of the first grid-connected tidal turbine, SeaGen, as well as the UK’s third Marine Nature Reserve. Using MIKE 21 modelling software, the development, calibration and performance of the modelare described in detail. Strangford Lough has a complex flow pattern with high flows through the Narrows (~3.5 m/s) linking the main body of the Lough to the Irish Sea and intricate flow patterns around the numerous islands. With the aid of good quality tidal and current data obtained throughout the Lough during the model development, the surface elevation and current magnitude between the observed and numerical model were almost identical with model skill >0.98 and >0.84 respectively. The applicability of the model is such that it can be used as an important tool for the prediction of important ecological processes as well as engineering applications within Strangford Lough.

Voltage and power quality improvement strategy for a DFIG wind turbine during variable wind conditions

This paper presents a voltage and power quality enhancement scheme for a doubly-fed induction generator (DFIG) wind farm during variable wind conditions. The wind profiles were derived considering the measured data at a DFIG wind farm located in Northern Ireland (NI). The aggregated DFIG wind farm model was validated using measured data at a wind farm during variable generation. The voltage control strategy was developed considering the X/R ratio of the wind farm feeder which connects the wind farm and the grid. The performance of the proposed strategy was evaluated for different X/R ratios, and wind profiles with different characteristics. The impact of flicker propagation along the wind farm feeder and effectiveness of the proposed strategy is also evaluated with consumer loads connected to the wind farm feeder. It is shown that voltage variability and short-term flicker severity is significantly reduced following implementation of the novel strategy described.

Compromising Spatial Quality: Modernity in the Era of National State Building in Cairo

The paper examines the imposition of western ideals of urbanism within colonial Cairo between1882-1952. It looks at the ideologies of capitalism, state control, and utopian idealism, which were vital tools to create modern built environments in the city. The argument is that principles of Western urbanism were at work and deeply influenced the institutional and professional practices of the Egyptian planners, who were mostly educated in Europe; however the outcomes revealed a major shift towards more inflexible solutions described as more open to compromise with the existing conditions. The paper analyses the case of a re-planning scheme drafted in the 1920s by the first Egyptian director of the Ministry of Town Planning under the British occupation. The scheme represented the superimposition of a western-style neighbourhood model on a historically rooted traditional quarter in Cairo. The paper largely relies on original archival materials, maps, documents and accounts to support the historical narrative of urban planning in Cairo. It reports that westernization approaches for planning Cairo were introduced to offer a new imagery representation, which remained central to the development of planning practices in postcolonial Egypt through different practical applications.

Implementation of a non-orthogonal model for the finite element simulation of textile composite draping

In the pursuit of producing high quality, low-cost composite aircraft structures, out-of-autoclave manufacturing processes for textile reinforcements are being simulated with increasing accuracy. This paper focuses on the continuum-based, finite element modelling of textile composites as they deform during the draping process. A non-orthogonal constitutive model tracks yarn orientations within a material subroutine developed for Abaqus/Explicit, resulting in the realistic determination of fabric shearing and material draw-in. Supplementary material characterisation was experimentally performed in order to define the tensile and non-linear shear behaviour accurately. The validity of the finite element model has been studied through comparison with similar research in the field and the experimental lay-up of carbon fibre textile reinforcement over a tool with double curvature geometry, showing good agreement.

Developing a best practice model for partnership practice between specialist palliative care and intellectual disability services: a mixed methods study

Background: The lack of access to good quality palliative care for people with intellectual disabilities is highlighted in the international literature. In response, more partnership practice in end-of-life care is proposed. 
Aim: This study aimed to develop a best practice model to guide and promote partnership practice between specialist palliative care and intellectual disability services. 
Design: A mixed methods research design involving two phases was used, underpinned by a conceptual model for partnership practice. 
Setting/participants: Phase 1 involved scoping end-of-life care to people with intellectual disability, based on self-completed questionnaires. In all, 47 of 66 (71.2%) services responded. In Phase 2, semi-structured interviews were undertaken with a purposive sample recruited of 30 health and social care professionals working in intellectual disability and palliative care services, who had provided palliative care to someone with intellectual disability. For both phases, data were collected from primary and secondary care in one region of the United Kingdom. 
Results: In Phase 1, examples of good practice were apparent. However, partnership practice was infrequent and unmet educational needs were identified. Four themes emerged from the interviews in Phase 2: challenges and issues in end-of-life care, sharing and learning, supporting and empowering and partnership in practice. 
Conclusion: Joint working and learning between intellectual disability and specialist palliative care were seen as key and fundamental. A framework for partnership practice between both services has been developed which could have international applicability and should be explored with other services in end-of-life care.

A proposed model membrane and test method for microneedle insertion studies

A commercial polymeric film (Parafilm M (R), a blend of a hydrocarbon wax and a polyolefin) was evaluated as a model membrane for microneedle (MN) insertion studies. Polymeric MN arrays were inserted into Parafilm M (R) (PF) and also into excised neonatal porcine skin. Parafilm M (R) was folded before the insertions to closely approximate thickness of the excised skin. Insertion depths were evaluated using optical coherence tomography (OCT) using either a force applied by a Texture Analyser or by a group of human volunteers. The obtained insertion depths were, in general, slightly lower, especially for higher forces, for PF than for skin. However, this difference was not a large, being less than the 10% of the needle length. Therefore, all these data indicate that this model membrane could be a good alternative to biological tissue for MN insertion studies. As an alternative method to OCT, light microscopy was used to evaluate the insertion depths of MN in the model membrane. This provided a rapid, simple method to compare different MN formulations. The use of Parafilm M (R), in conjunction with a standardised force/time profile applied by a Texture Analyser, could provide the basis for a rapid MN quality control test suitable for in-process use. It could also be used as a comparative test of insertion efficiency between candidate MN formulations. 

The impact of rehabilitation using removable partial dentures and functionally orientated treatment on oral health-related quality of life: a randomised controlled clinical trial

OBJECTIVES: This study aimed to compare two different tooth replacement strategies for partially dentate older patients; namely functionally orientated treatment according to the principles of the shortened dental arch (SDA) and conventional treatment using removable partial dentures (RPDs) using a randomised controlled clinical trial. The primary outcome measure for this study was impact on oral health-related quality of life (OHRQoL) measured using the short form of the oral health impact profile (OHIP-14).

METHODS: Patients aged 65 years and older were randomly allocated to two different treatment groups: the RPD group and the SDA group. For the RPD group each patient was restored to complete arches with cobalt-chromium RPDs used to replace missing teeth. For the SDA group, patients were restored to a premolar occlusion of 10 occluding pairs of natural and replacement teeth using resin bonded bridgework (RBB). OHRQoL was measured using the OHIP-14 questionnaire administered at baseline, 1 month, 6 months and 12 months after treatment intervention.

RESULTS: In total, 89 patients completed the RCT: 44 from the RPD group and 45 from the SDA group. Analysis using a mixed model of covariance (ANCOVA) illustrated that treatment according to the SDA concept resulted in significantly better mean OHIP-14 scores compared with RPD treatment (p<0.05). This result was replicated in both treatment centres used in the study.

CONCLUSIONS: In terms of impact on OHRQoL, treatment based on the SDA concept achieved significantly better results than that based on RPDs 12 months after treatment intervention (trial registration no. ISRCTN26302774).

CLINICAL SIGNIFICANCE: Functionally orientated treatment delivery resulted in significantly better outcomes compared to removable dentures in terms of impact on OHRQoL.

Metastatic non-small cell lung cancer: a benchmark for quality end-of-life cancer care?

Objectives: To investigate the quality of end-of-life care for patients with metastatic non-small cell lung cancer (NSCLC). Design and participants: Retrospective cohort study of patients from first hospitalisation for metastatic disease until death, using hospital, emergency department and death registration data from Victoria, Australia, between 1 July 2003 and 30 June 2010. Main outcome measures: Emergency department and hospital use; aggressiveness of care including intensive care and chemotherapy in last 30 days; palliative and supportive care provision; and place of death. Results: Metastatic NSCLC patients underwent limited aggressive treatment such as intensive care (5%) and chemotherapy (< 1%) at the end of life; however, high numbers died in acute hospitals (42%) and 61% had a length of stay of greater than 14 days in the last month of life. Although 62% were referred to palliative care services, this occurred late in the illness. In a logistic regression model adjusted for year of metastasis, age, sex, metastatic site and survival, the odds ratio (OR) of dying in an acute hospital bed compared with death at home or in a hospice unit decreased with receipt of palliative care (OR, 0.25; 95% CI, 0.21–0.30) and multimodality supportive care (OR, 0.65; 95% CI, 0.56–0.75). Conclusion: Because early palliative care for patients with metastatic NSCLC is recommended, we propose that this group be considered a benchmark of quality end-of-life care. Future work is required to determine appropriate quality-of-care targets in this and other cancer patient cohorts, with particular focus on the timeliness of palliative care engagement.

A Programming Model and Runtime System for Significance-Aware Energy-Efficient Computing.

We introduce a task-based programming model and runtime system that exploit the observation that not all parts of a program are equally significant for the accuracy of the end-result, in order to trade off the quality of program outputs for increased energy-efficiency. This is done in a structured and flexible way, allowing for easy exploitation of different points in the quality/energy space, without adversely affecting application performance. The runtime system can apply a number of different policies to decide whether it will execute less-significant tasks accurately or approximately.

The experimental evaluation indicates that our system can achieve an energy reduction of up to 83% compared with a fully accurate execution and up to 35% compared with an approximate version employing loop perforation. At the same time, our approach always results in graceful quality degradation.

A Tree Augmented Classifier Based on Extreme Imprecise Dirichlet Model

In this paper we present TANC, i.e., a tree-augmented naive credal classifier based on imprecise probabilities; it models prior near-ignorance via the Extreme Imprecise Dirichlet Model (EDM) (Cano et al., 2007) and deals conservatively with missing data in the training set, without assuming them to be missing-at-random. The EDM is an approximation of the global Imprecise Dirichlet Model (IDM), which considerably simplifies the computation of upper and lower probabilities; yet, having been only recently introduced, the quality of the provided approximation needs still to be verified. As first contribution, we extensively compare the output of the naive credal classifier (one of the few cases in which the global IDM can be exactly implemented) when learned with the EDM and the global IDM; the output of the classifier appears to be identical in the vast majority of cases, thus supporting the adoption of the EDM in real classification problems. Then, by experiments we show that TANC is more reliable than the precise TAN (learned with uniform prior), and also that it provides better performance compared to a previous (Zaffalon, 2003) TAN model based on imprecise probabilities. TANC treats missing data by considering all possible completions of the training set, but avoiding an exponential increase of the computational times; eventually, we present some preliminary results with missing data.

A biogeography-based optimization algorithm with mutation strategies for model parameter estimation of solar and fuel cells

Mathematical models are useful tools for simulation, evaluation, optimal operation and control of solar cells and proton exchange membrane fuel cells (PEMFCs). To identify the model parameters of these two type of cells efficiently, a biogeography-based optimization algorithm with mutation strategies (BBO-M) is proposed. The BBO-M uses the structure of biogeography-based optimization algorithm (BBO), and both the mutation motivated from the differential evolution (DE) algorithm and the chaos theory are incorporated into the BBO structure for improving the global searching capability of the algorithm. Numerical experiments have been conducted on ten benchmark functions with 50 dimensions, and the results show that BBO-M can produce solutions of high quality and has fast convergence rate. Then, the proposed BBO-M is applied to the model parameter estimation of the two type of cells. The experimental results clearly demonstrate the power of the proposed BBO-M in estimating model parameters of both solar and fuel cells.