4,088 research outputs found
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Comparative study of single-atom gold and iridium on CeO2{111}.
Oxide-supported single-atom catalysts have shown promise for a variety of heterogeneous processes. In addition to their inherent activity and selectivity, these materials come at much lower financial cost, avoiding the use of full-bodied precious-metal catalysts, but at the conceptual expense that more complex structural and electronic considerations need to be understood if we are to exploit their full potential. Here, we focus on the adsorption of single-atom iridium at both stoichiometric and defective CeO2{111} surfaces, by means of first-principles density functional theory. Reference calculations for the adsorption of single-atom gold, on the same set of substrates, provide a valuable set of benchmarks against which to interpret our iridium results.Winston Churchill Foundation of the United State
Stability, mechanisms and kinetics of emergence of Au surface reconstructions using Bayesian force fields
Metal surfaces have long been known to reconstruct, significantly influencing
their structural and catalytic properties. Many key mechanistic aspects of
these subtle transformations remain poorly understood due to limitations of
previous simulation approaches. Using active learning of Bayesian
machine-learned force fields trained from ab initio calculations, we enable
large-scale molecular dynamics simulations to describe the thermodynamics and
time evolution of the low-index mesoscopic surface reconstructions of Au (e.g.,
the Au(111)-`Herringbone,' Au(110)-(12)-`Missing-Row,' and
Au(100)-`Quasi-Hexagonal' reconstructions). This capability yields direct
atomistic understanding of the dynamic emergence of these surface states from
their initial facets, providing previously inaccessible information such as
nucleation kinetics and a complete mechanistic interpretation of reconstruction
under the effects of strain and local deviations from the original
stoichiometry. We successfully reproduce previous experimental observations of
reconstructions on pristine surfaces and provide quantitative predictions of
the emergence of spinodal decomposition and localized reconstruction in
response to strain at non-ideal stoichiometries. A unified mechanistic
explanation is presented of the kinetic and thermodynamic factors driving
surface reconstruction. Furthermore, we study surface reconstructions on Au
nanoparticles, where characteristic (111) and (100) reconstructions
spontaneously appear on a variety of high-symmetry particle morphologies.Comment: Main: 17 pages, 7 figures, 1 table. SI: 9 pages, 15 figures, 1 tabl
Applications of Blockchain Within Healthcare.
There are several areas of healthcare and well-being that could be enhanced using blockchain technologies. These include device tracking, clinical trials, pharmaceutical tracing, and health insurance. Within device tracking, hospitals can trace their asset within a blockchain infrastructure, including through the complete lifecycle of a device. The information gathered can then be used to improve patient safety and provide after-market analysis to improve efficiency savings. This paper outlines recent work within the areas of pharmaceutical traceability, data sharing, clinical trials, and device tracking
Applications of Blockchain Within Healthcare.
There are several areas of healthcare and well-being that could be enhanced using blockchain technologies. These include device tracking, clinical trials, pharmaceutical tracing, and health insurance. Within device tracking, hospitals can trace their asset within a blockchain infrastructure, including through the complete lifecycle of a device. The information gathered can then be used to improve patient safety and provide after-market analysis to improve efficiency savings. This paper outlines recent work within the areas of pharmaceutical traceability, data sharing, clinical trials, and device tracking
Complexity of Many-Body Interactions in Transition Metals via Machine-Learned Force Fields from the TM23 Data Set
This work examines challenges associated with the accuracy of machine-learned
force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In
exhaustive detail, we contrast the performance of force, energy, and stress
predictions across the transition metals for two leading MLFF models: a
kernel-based atomic cluster expansion method implemented using sparse Gaussian
processes (FLARE), and an equivariant message-passing neural network (NequIP).
Early transition metals present higher relative errors and are more difficult
to learn relative to late platinum- and coinage-group elements, and this trend
persists across model architectures. Trends in complexity of interatomic
interactions for different metals are revealed via comparison of the
performance of representations with different many-body order and angular
resolution. Using arguments based on perturbation theory on the occupied and
unoccupied d states near the Fermi level, we determine that the large, sharp d
density of states both above and below the Fermi level in early transition
metals leads to a more complex, harder-to-learn potential energy surface for
these metals. Increasing the fictitious electronic temperature (smearing)
modifies the angular sensitivity of forces and makes the early transition metal
forces easier to learn. This work illustrates challenges in capturing intricate
properties of metallic bonding with current leading MLFFs and provides a
reference data set for transition metals, aimed at benchmarking the accuracy
and improving the development of emerging machine-learned approximations.Comment: main text: 21 pages, 9 figures, 2 tables. supplementary information:
57 pages, 83 figures, 20 table
Nuclear Disks of Gas and Dust in Early Type Galaxies and the Hunt for Massive Black Holes: Hubble Space Telescope Observations of NGC 6251
We discuss Hubble Space Telescope optical images and spectra of NGC 6251, a
giant E2 galaxy and powerful radio source at a distance of 106 Mpc (for H_0 =
70 km/s/Mpc). The galaxy is known to host a very well defined dust disk (O'Neil
et al. 1994); the exceptional resolution of our V and I images allows a
detailed study of the disk structure. Furthermore, narrow band images centered
on the Halpha+[NII] emission lines, reveal the presence of ionized gas in the
inner 0.3 arcsec of the disk. We used the HST/Faint Object Spectrograph with
the 0.09 arcsec aperture to study the velocity structure of the disk. Dynamical
models were constructed for two extreme (in terms of central concentration)
analytical representations of the stellar surface brightness profile, from
which the mass density and corresponding rotational velocity are derived
assuming a constant mass-to-light ratio (M/L)_V ~ 8.5 M_solar/L_solar. For both
representations of the stellar component, the models show that the gas is in
Keplerian motion around a central mass ~ 4 - 8 X 10^8 solar masses, and that
the contribution of radial flows to the velocity field is negligible.Comment: 45 pages, submitted to Ap
The propensity of non-concussive and concussive head contacts during elite-level women's rugby league matches : A prospective analysis of over 14,000 tackle events
Objectives
Identify the frequency, propensity, and factors related to tackle events which result in contact with the head in elite-level women's rugby league.
Design
Prospective video analysis study.
Methods
Video footage from 59 Women's Super League matches were analysed (n = 14,378 tackle events). All tackle events were coded as no head contact or head contact. Other independent variables included: area contacting head, impacted player, concussion outcome, penalty outcome, round of competition, time in match and team standard.
Results
There were 83.0 ± 20.0 (propensity 304.0/1000 tackle events) head contacts per match. The propensity of head contact was significantly greater for the tackler than ball-carrier (178.5 vs. 125.7/1000 tackle events; incident rate ratio 1.42, 95 % confidence interval 1.34 to 1.50). Head contacts occurring from an arm, shoulder, and head occurred significantly more than any other contact type. The propensity of concussions was 2.7/1000 head contacts. There was no significant influence of team standard or time in match on the propensity of head contacts.
Conclusions
The observed head contacts can inform interventions, primarily focusing on the tackler not contacting the ball-carrier's head. The tackler's head should also be appropriately positioned to avoid contact with the ball-carrier's knee (highest propensity for concussion). The findings are consistent with other research in men's rugby. Law modifications and/or enforcement (reducing the number of un-penalised head contacts), concurrent with coaching interventions (optimising head placement or reducing the head being contacted) may help minimise head contact risk factors for women's rugby league
Health and mortality consequences of abdominal obesity : evidence from the AusDiab study
Objective: To provide an estimate of the morbidity and mortality resulting from abdominal overweight and obesity in the Australian population.Design and setting: Prospective, national, population-based study (the Australian Diabetes, Obesity and Lifestyle [AusDiab] study).Participants: 6072 men and women aged ≥ 25 years at study entry between May 1999 and December 2000, and aged ≤ 75 years, not pregnant and for whom there were waist circumference data at the follow-up survey between June 2004 and December 2005.Main outcome measures: Incident health outcomes (type 2 diabetes, hypertension, dyslipidaemia, the metabolic syndrome and cardiovascular diseases) at 5 years and mortality at 8 years. Comparison of outcome measures between those classified as abdominally overweight or obese and those with a normal waist circumference at baseline, and across quintiles of waist circumference, and (for mortality only) waist-to-hip ratio.Results: Abdominal obesity was associated with odds ratios of between 2 and 5 for incident type 2 diabetes, dyslipidaemia, hypertension and the metabolic syndrome. The risk of myocardial infarction among obese participants was similarly increased in men (hazard ratio [HR], 2.75; 95% CI, 1.08–7.03), but not women (HR, 1.43; 95% CI, 0.37–5.50). Abdominal obesity-related population attributable fractions for these outcomes ranged from 13% to 47%, and were highest for type 2 diabetes. No significant associations were observed between all-cause mortality and increasing quintiles of abdominal obesity.Conclusions: Our findings confirm that abdominal obesity confers a considerably heightened risk for type 2 diabetes, the metabolic syndrome (as well as its components) and cardiovascular disease, and they provide important information that enables a more precise estimate of the burden of disease attributable to obesity in Australia
Wet scavenging of soluble gases in DC3 deep convective storms using WRF-Chem simulations and aircraft observations
We examine wet scavenging of soluble trace gases in storms observed during the Deep Convective Clouds and Chemistry (DC3) field campaign. We conduct high-resolution simulations with the Weather Research and Forecasting model with Chemistry (WRF-Chem) of a severe storm in Oklahoma. The model represents well the storm location, size, and structure as compared with Next Generation Weather Radar reflectivity, and simulated CO transport is consistent with aircraft observations. Scavenging efficiencies (SEs) between inflow and outflow of soluble species are calculated from aircraft measurements and model simulations. Using a simple wet scavenging scheme, we simulate the SE of each soluble species within the error bars of the observations. The simulated SEs of all species except nitric acid (HNO_3) are highly sensitive to the values specified for the fractions retained in ice when cloud water freezes. To reproduce the observations, we must assume zero ice retention for formaldehyde (CH_2O) and hydrogen peroxide (H_2O_2) and complete retention for methyl hydrogen peroxide (CH_3OOH) and sulfur dioxide (SO_2), likely to compensate for the lack of aqueous chemistry in the model. We then compare scavenging efficiencies among storms that formed in Alabama and northeast Colorado and the Oklahoma storm. Significant differences in SEs are seen among storms and species. More scavenging of HNO_3 and less removal of CH_3OOH are seen in storms with higher maximum flash rates, an indication of more graupel mass. Graupel is associated with mixed-phase scavenging and lightning production of nitrogen oxides (NO_x), processes that may explain the observed differences in HNO_3 and CH_3OOH scavenging
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Phenotypic heterogeneity and genetic modification of P102L inherited prion disease in an international series
The largest kindred with inherited prion disease P102L, historically Gerstmann-Sträussler-Scheinker syndrome, originates from central England, with émigrés now resident in various parts of the English-speaking world. We have collected data from 84 patients in the large UK kindred and numerous small unrelated pedigrees to investigate phenotypic heterogeneity and modifying factors. This collection represents by far the largest series of P102L patients so far reported. Microsatellite and genealogical analyses of eight separate European kindreds support multiple distinct mutational events at a cytosine-phosphate diester-guanidine dinucleotide mutation hot spot. All of the smaller P102L kindreds were linked to polymorphic human prion protein gene codon 129M and were not connected by genealogy or microsatellite haplotype background to the large kindred or each other. While many present with classical Gerstmann-Sträussler-Scheinker syndrome, a slowly progressive cerebellar ataxia with later onset cognitive impairment, there is remarkable heterogeneity. A subset of patients present with prominent cognitive and psychiatric features and some have met diagnostic criteria for sporadic Creutzfeldt-Jakob disease. We show that polymorphic human prion protein gene codon 129 modifies age at onset: the earliest eight clinical onsets were all MM homozygotes and overall age at onset was 7 years earlier for MM compared with MV heterozygotes (P = 0.02). Unexpectedly, apolipoprotein E4 carriers have a delayed age of onset by 10 years (P = 0.02). We found a preponderance of female patients compared with males (54 females versus 30 males, P = 0.01), which probably relates to ascertainment bias. However, these modifiers had no impact on a semi-quantitative pathological phenotype in 10 autopsied patients. These data allow an appreciation of the range of clinical phenotype, modern imaging and molecular investigation and should inform genetic counselling of at-risk individuals, with the identification of two genetic modifiers
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