33,135 research outputs found
Complementary approaches to the ab initio calculation of melting properties
Several research groups have recently reported {\em ab initio} calculations
of the melting properties of metals based on density functional theory, but
there have been unexpectedly large disagreements between results obtained by
different approaches. We analyze the relations between the two main approaches,
based on calculation of the free energies of solid and liquid and on direct
simulation of the two coexisting phases. Although both approaches rely on the
use of classical reference systems consisting of parameterized empirical
interaction models, we point out that in the free energy approach the final
results are independent of the reference system, whereas in the current form of
the coexistence approach they depend on it. We present a scheme for correcting
the predictions of the coexistence approach for differences between the
reference and {\em ab initio} systems. To illustrate the practical operation of
the scheme, we present calculations of the high-pressure melting properties of
iron using the corrected coexistence approach, which agree closely with earlier
results from the free energy approach. A quantitative assessment is also given
of finite-size errors, which we show can be reduced to a negligible size.Comment: 14 pages, two figure
Ab-initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core
A general set of methods is presented for calculating chemical potentials in
solid and liquid mixtures using {\em ab initio} techniques based on density
functional theory (DFT). The methods are designed to give an {\em ab initio}
approach to treating chemical equilibrium between coexisting solid and liquid
solutions, and particularly the partitioning ratio of solutes between such
solutions. For the liquid phase, the methods are based on the general technique
of thermodynamic integration, applied to calculate the change of free energy
associated with the continuous interconversion of solvent and solute atoms, the
required thermal averages being computed by DFT molecular dynamics simulation.
For the solid phase, free energies and hence chemical potentials are obtained
using DFT calculation of vibrational frequencies of systems containing
substitutional solute atoms, with anharmonic contributions calculated, where
needed, by thermodynamic integration. The practical use of the methods is
illustrated by applying them to study chemical equilibrium between the outer
liquid and inner solid parts of the Earth's core, modelled as solutions of S,
Si and O in Fe. The calculations place strong constraints on the chemical
composition of the core, and allow an estimate of the temperature at the
inner-core/outer-core boundary.Comment: 19 pages, two figure
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Rurality, productivity and skills in the East Midlands: final report
This report sets out the findings of research into the relationship between rurality, skills and productivity in the East Midlands. The report has been prepared by the Enterprise Research and Development Unit (ERDU) at the University of Lincoln on behalf of the East Midlands Development Agency (emda)
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The role of right and left parietal lobes in the conceptual processing of numbers
Neuropsychological and functional imaging studies have associated the conceptual processing of numbers with bilateral parietal regions (including intraparietal sulcus). However, the processes driving these effects remain unclear because both left and right posterior parietal regions are activated by many other conceptual, perceptual, attention, and response-selection processes. To dissociate parietal activation that is number-selective from parietal activation related to other stimulus or response-selection processes, we used fMRI to compare numbers and object names during exactly the same conceptual and perceptual tasks while factoring out activations correlating with response times. We found that right parietal activation was higher for conceptual decisions on numbers relative to the same tasks on object names, even when response time effects were fully factored out. In contrast, left parietal activation for numbers was equally involved in conceptual processing of object names. We suggest that left parietal activation for numbers reflects a range of processes, including the retrieval of learnt facts that are also involved in conceptual decisions on object names. In contrast, number selectivity in right parietal cortex reflects processes that are more involved in conceptual decisions on numbers than object names. Our results generate a new set of hypotheses that have implications for the design of future behavioral and functional imaging studies of patients with left and right parietal damage
The impact of poor asthma control among asthma patients treated with inhaled corticosteroids plus long-acting β2-agonists in the United Kingdom : a cross-sectional analysis
This study was sponsored by Boehringer Ingelheim Ltd UK, which was involved in all stages of the study conduct and analysis and also funded all costs associated with the development of the manuscript. The authors acknowledge Kantar Health and Errol J Philip for providing medical writing support. Editorial assistance and medical writing support was also provided by Michelle Rebello, PhD, and Suchita Nath-Sain, PhD, of Cactus Communications. This study was sponsored by Boehringer Ingelheim Ltd., UK, which also funded all costs associated with the development of the manuscript. Author Correction, npj Primary Care Respiratory Medicine 27, Article number: 65 (2017) doi:10.1038/s41533-017-0063-5, 05 December 2017 Correction to:npj Primary Care Respiratory Medicine (2017); doi:10.1038/s41533-017-0014-1; Published 09 March 2017Peer reviewedPublisher PD
The cost of systemic corticosteroid-induced morbidity in severe asthma : a health economic analysis
The study data-set was supported by the Respiratory Effectiveness Group through their academic partnership with Optimum Patient Care. Ciaran O'Neill was funded under a HRB Research Leader Award (RL/13/16).Peer reviewedPublisher PD
Sparse Bayesian mass-mapping with uncertainties: hypothesis testing of structure
A crucial aspect of mass-mapping, via weak lensing, is quantification of the
uncertainty introduced during the reconstruction process. Properly accounting
for these errors has been largely ignored to date. We present results from a
new method that reconstructs maximum a posteriori (MAP) convergence maps by
formulating an unconstrained Bayesian inference problem with Laplace-type
-norm sparsity-promoting priors, which we solve via convex
optimization. Approaching mass-mapping in this manner allows us to exploit
recent developments in probability concentration theory to infer theoretically
conservative uncertainties for our MAP reconstructions, without relying on
assumptions of Gaussianity. For the first time these methods allow us to
perform hypothesis testing of structure, from which it is possible to
distinguish between physical objects and artifacts of the reconstruction. Here
we present this new formalism, demonstrate the method on illustrative examples,
before applying the developed formalism to two observational datasets of the
Abel-520 cluster. In our Bayesian framework it is found that neither Abel-520
dataset can conclusively determine the physicality of individual local massive
substructure at significant confidence. However, in both cases the recovered
MAP estimators are consistent with both sets of data
Giant Fluctuations of Coulomb Drag in a Bilayer System
We have observed reproducible fluctuations of the Coulomb drag, both as a
function of magnetic field and electron concentration, which are a
manifestation of quantum interference of electrons in the layers. At low
temperatures the fluctuations exceed the average drag, giving rise to random
changes of the sign of the drag. The fluctuations are found to be much larger
than previously expected, and we propose a model which explains their
enhancement by considering fluctuations of local electron properties.Comment: 10 pages, 4 figure
Individual correlates of podoconiosis in areas of varying endemicity: a case-control study
BACKGROUND
Podoconiosis is a non-filarial form of elephantiasis resulting in lymphedema of the lower legs. Previous studies have suggested that podoconiosis arises from the interplay of individual and environmental factors. Here, our aim was to understand the individual-level correlates of podoconiosis by comparing 460 podoconiosis-affected individuals and 707 unaffected controls.
METHODS/PRINCIPAL FINDINGS
This was a case-control study carried out in six kebeles (the lowest governmental administrative unit) in northern Ethiopia. Each kebele was classified into one of three endemicity levels: 'low' (prevalence 5%). A total of 142 (30.7%) households had two or more cases of podoconiosis. Compared to controls, the majority of the cases, especially women, were less educated (OR = 1.7, 95% CI = 1.3 to 2.2), were unmarried (OR = 3.4, 95% CI = 2.6-4.6) and had lower income (t = -4.4, p<0.0001). On average, cases started wearing shoes ten years later than controls. Among cases, age of first wearing shoes was positively correlated with age of onset of podoconiosis (r = 0.6, t = 12.5, p<0.0001). Among all study participants average duration of shoe wearing was less than 30 years. Between both cases and controls, people in 'high' and 'medium' endemicity kebeles were less likely than people in 'low' endemicity areas to 'ever' have owned shoes (OR = 0.5, 95% CI = 0.4-0.7).
CONCLUSIONS
Late use of shoes, usually after the onset of podoconiosis, and inequalities in education, income and marriage were found among cases, particularly among females. There were clustering of cases within households, thus interventions against podoconiosis will benefit from household-targeted case tracing. Most importantly, we identified a secular increase in shoe-wearing over recent years, which may give opportunities to promote shoe-wearing without increasing stigma among those at high risk of podoconiosis
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