Behavior of Metallic Inclusions in Uranium Dioxide

The mobility of micron-size powders of refractory and noble metals in UO{sub 2} was investigated under isothermal and temperature gradient conditions, The metal particles were initially placed between two polished surfaces of UO{sub 2} and any movement which occurred during high temperature annealing was determined microscopically. Tungsten and molybdenum particles 1 to 10 {micro}m in diameter were immobile in UO{sub 2} at 2500°C in a temperature gradient of 1400°C/cm. Ruthenium, however, dissolved into and spread through hypostoichiometric, polycrystalline urania and was found after isothermal annealing as the U-Ru intermetallic compound in the grain boundaries of the oxide. The mechanism does not involve bodily motion of the metal particles. Rather, ruthenium dissolves in the grain bmmdaries of the oxide, migrates as atoms via the same pathway, and reacts while migrating to form URu{sub 3}, This product grows as layers in the grain boundaries. Isothermal ruthenium spreading followed simple diffusion theory, and apparent solubilities and effective diffusivities were obtained from the data for the temperature nmge 2000 to 2300°C. In a temperature gradient, ruthenium moves to the hot zones of UO{sub 2}; the mechanism appears to be the same as found for isothermal spreading, but the extent of movement up the temperature gradient cannot be explained by simple diffusion theory, even with an appreciable Soret effect

Somewhat united: primary stakeholder perspectives of the governance of schoolboy football in Ireland

Despite an independent report on the governance and organisational practices of football in Ireland, the National Governing Body continues to face criticism in relation to stakeholder management and communication. As positive outcomes in non-profit organisations are associated with quality relationships between organisations, the purpose of this article is to explore primary stakeholder perspectives of the governance of schoolboy football in the Republic of Ireland. The research questions to be addressed are: do tensions exist between stakeholders and does the FAI display effective governance behaviours in relation to its primary stakeholders. Semi-structured interviews were conducted with seven stakeholders from the football governance system. A lack of congruence across the system was identified, which resulted from ineffective stakeholder management (poor communication practices, perceptions of inaccurate disclosures, perceived lack of inclusion in decision-making, perceptions of organisational injustice, confusion over role clarity and responsibilities). Managing the quality of the relationships with diverse stakeholders within a sport governance system is key for strategic policy formation and implementation, yet this remains a challenging and multi-faceted concept. © 2018, © 2018 Informa UK Limited, trading as Taylor & Francis Group

Актуальність впровадження систем газового обліку в сучасних умовах

Free energy calculation has long been an important goal for molecular dynamics simulation and force field development, but historically it has been challenged by limited performance, accuracy, and creation of topologies for arbitrary small molecules. This has made it difficult to systematically compare different sets of parameters to improve existing force fields, but in the past few years several authors have developed increasingly automated procedures to generate parameters for force fields such as Amber, CHARMM, and OPLS. Here, we present a new framework that enables fully automated generation of GROMACS topologies for any of these force fields and an automated setup for parallel adaptive optimization of high-throughput free energy calculation by adjusting lambda point placement on the fly. As a small example of this automated pipeline, we have calculated solvation free energies of 50 different small molecules using the GAFF, OPLS-AA, and CGenFF force fields and four different water models, and by including the often neglected polarization costs, we show that the common charge models are somewhat underpolarized.QC 20150505</p

Individual quality of life: adaptive conjoint analysis as an alternative for direct weighting?

In the schedule for the evaluation of individual quality of life (SEIQoL) the weights for five individualized quality of life domains have been derived by judgment analysis and direct weighting (DW). We studied the feasibility and validity of adaptive conjoint analysis (ACA) as an alternative method to derive weights in 27 cancer patients and 20 patients with rheumatoid arthritis. Further, we assessed the convergence between direct weights and weights derived by ACA, and their correlation with global quality-of-life scores. All respondents finished the ACA task, but one in five respondents were upset about the ACA task. Further, the task was vulnerable to judgment ‘errors’, such as inconsistent answers. The agreement between the two weights was low. Both weighted index scores were strongly correlated to the unweighted index score. The relationships between the index score and scores on a visual analogue scale for global individual quality of life and global quality of life were similar whether or not the index score was calculated with DW weights, with ACA weights, or without using weights. We conclude that, because weights did not improve the correlation between the index score and global quality of life scores, it seems sufficient to use the unweighted index score as a measure for global individual quality of life

Somatically ill persons’ self-nominated quality of life domains: review of the literature and guidelines for future studies

OBJECTIVE: To review which domains somatically ill persons nominate as constituting their QoL. Specific objective is to examine whether the method of enquiry affect these domains. METHODS: We conducted two literature searches in the databases PubMed/Medline, CINAHL and Psychinfo for qualitative studies examining patients' self-defined QoL domains using (1) SEIQoL and (2) study-specific questions. For each database, two researchers independently assessed the eligibility of the retrieved abstracts and three researchers subsequently classified all QoL domains. RESULTS: Thirty-six eligible papers were identified: 27 studies using the SEIQoL, and nine presenting data derived from study-specific questions. The influence of the method of enquiry on patients' self-nominated QoL domains appears limited: most domains were presented in both types of studies, albeit with different frequencies. CONCLUSIONS: This review provides a comprehensive overview of somatically ill persons' self-nominated QoL domains. However, limitations inherent to reviewing qualitative studies (e.g., the varying level of abstraction of patients' self-defined QoL domains), limitations of the included studies and limitations inherent to the review process, hinder cross-study comparisons. Therefore, we provide guidelines to address shortcomings of qualitative reports amenable to improvement and to stimulate further improvement of conducting and reporting qualitative research aimed at exploring respondents' self-nominated QoL domains

An integrated drug repurposing strategy for the rapid identification of potential SARS-CoV-2 viral inhibitors

The Coronavirus disease 2019 (COVID-19) is an infectious disease caused by the severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2). The virus has rapidly spread in humans, causing the ongoing Coronavirus pandemic. Recent studies have shown that, similarly to SARS-CoV, SARS-CoV-2 utilises the Spike glycoprotein on the envelope to recognise and bind the human receptor ACE2. This event initiates the fusion of viral and host cell membranes and then the viral entry into the host cell. Despite several ongoing clinical studies, there are currently no approved vaccines or drugs that specifically target SARS-CoV-2. Until an effective vaccine is available, repurposing FDA approved drugs could significantly shorten the time and reduce the cost compared to de novo drug discovery. In this study we attempted to overcome the limitation of in silico virtual screening by applying a robust in silico drug repurposing strategy. We combined and integrated docking simulations, with molecular dynamics (MD), Supervised MD (SuMD) and Steered MD (SMD) simulations to identify a Spike protein – ACE2 interaction inhibitor. Our data showed that Simeprevir and Lumacaftor bind the receptor-binding domain of the Spike protein with high affinity and prevent ACE2 interaction

Kinetic and DFT Studies on the Mechanism of C−S Bond Formation by Alkyne Addition to the [Mo3S4(H2O)9]4+ Cluster

Reaction of [Mo3(μ3-S)(μ-S)3] clusters with alkynes usually leads to formation of two C−S bonds between the alkyne and two of the bridging sulfides. The resulting compounds contain a bridging alkenedithiolate ligand, and the metal centers appear to play a passive role despite reactions at those sites being well illustrated for this kind of cluster. A detailed study including kinetic measurements and DFT calculations has been carried out to understand the mechanism of reaction of the [Mo3(μ3-S)(μ-S)3(H2O)9]4+ (1) cluster with two different alkynes, 2-butyne-1,4-diol and acetylenedicarboxylic acid. Stoppedflow experiments indicate that the reaction involves the appearance in a single kinetic step of a band at 855 or 875 nm, depending on the alkyne used, a position typical of clusters with two C−S bonds. The effects of the concentrations of the reagents, the acidity, and the reaction medium on the rate of reaction have been analyzed. DFT and TD-DFT calculations provide information on the nature of the product formed, its electronic spectrum and the energy profile for the reaction. The structure of the transition state indicates that the alkyne approaches the cluster in a lateral way and both C−S bonds are formed simultaneously

Comparative genomics of the major parasitic worms

Parasitic nematodes (roundworms) and platyhelminths (flatworms) cause debilitating chronic infections of humans and animals, decimate crop production and are a major impediment to socioeconomic development. Here we report a broad comparative study of 81 genomes of parasitic and non-parasitic worms. We have identified gene family births and hundreds of expanded gene families at key nodes in the phylogeny that are relevant to parasitism. Examples include gene families that modulate host immune responses, enable parasite migration though host tissues or allow the parasite to feed. We reveal extensive lineage-specific differences in core metabolism and protein families historically targeted for drug development. From an in silico screen, we have identified and prioritized new potential drug targets and compounds for testing. This comparative genomics resource provides a much-needed boost for the research community to understand and combat parasitic worms

Phonological and orthographic influences in the bouba–kiki effect

We examine a high-profile phenomenon known as the bouba–kiki effect, in which non-word names are assigned to abstract shapes in systematic ways (e.g. rounded shapes are preferentially labelled bouba over kiki). In a detailed evaluation of the literature, we show that most accounts of the effect point to predominantly or entirely iconic cross-sensory mappings between acoustic or articulatory properties of sound and shape as the mechanism underlying the effect. However, these accounts have tended to confound the acoustic or articulatory properties of non-words with another fundamental property: their written form. We compare traditional accounts of direct audio or articulatory-visual mapping with an account in which the effect is heavily influenced by matching between the shapes of graphemes and the abstract shape targets. The results of our two studies suggest that the dominant mechanism underlying the effect for literate subjects is matching based on aligning letter curvature and shape roundedness (i.e. non-words with curved letters are matched to round shapes). We show that letter curvature is strong enough to significantly influence word–shape associations even in auditory tasks, where written word forms are never presented to participants. However, we also find an additional phonological influence in that voiced sounds are preferentially linked with rounded shapes, although this arises only in a purely auditory word–shape association task. We conclude that many previous investigations of the bouba–kiki effect may not have given appropriate consideration or weight to the influence of orthography among literate subjects