Vibrational Properties of Nanoscale Materials: From Nanoparticles to Nanocrystalline Materials

The vibrational density of states (VDOS) of nanoclusters and nanocrystalline materials are derived from molecular-dynamics simulations using empirical tight-binding potentials. The results show that the VDOS inside nanoclusters can be understood as that of the corresponding bulk system compressed by the capillary pressure. At the surface of the nanoparticles the VDOS exhibits a strong enhancement at low energies and shows structures similar to that found near flat crystalline surfaces. For the nanocrystalline materials an increased VDOS is found at high and low phonon energies, in agreement with experimental findings. The individual VDOS contributions from the grain centers, grain boundaries, and internal surfaces show that, in the nanocrystalline materials, the VDOS enhancements are mainly caused by the grain-boundary contributions and that surface atoms play only a minor role. Although capillary pressures are also present inside the grains of nanocrystalline materials, their effect on the VDOS is different than in the cluster case which is probably due to the inter-grain coupling of the modes via the grain-boundaries.Comment: 10 pages, 7 figures, accepted for publication in Phys. Rev.

High Pressure Thermoelasticity of Body-centered Cubic Tantalum

We have investigated the thermoelasticity of body-centered cubic (bcc) tantalum from first principles by using the linearized augmented plane wave (LAPW) and mixed--basis pseudopotential methods for pressures up to 400 GPa and temperatures up to 10000 K. Electronic excitation contributions to the free energy were included from the band structures, and phonon contributions were included using the particle-in-a-cell (PIC) model. The computed elastic constants agree well with available ultrasonic and diamond anvil cell data at low pressures, and shock data at high pressures. The shear modulus $c_{44}$ and the anisotropy change behavior with increasing pressure around 150 GPa because of an electronic topological transition. We find that the main contribution of temperature to the elastic constants is from the thermal expansivity. The PIC model in conjunction with fast self-consistent techniques is shown to be a tractable approach to studying thermoelasticity.Comment: To be appear in Physical Review

Conditioned inhibition of emotional responses: retardation and summation with cues for IAPS outcomes

Conditioned inhibition occurs when a stimulus inhibits the responses that would normally occur to a conditioned stimulus that previously predicted an outcome of interest (the unconditioned stimulus, which elicits responding unconditionally). The present study tested inhibitory learning using emotionally salient cues provided by the use of pictures from the International Affective Picture System (IAPS). The procedure in use was adapted to confirm the demonstration of conditioned inhibition using two key transfer tests, retardation and summation. Experiment 1 showed the development of the predicted discrimination learning for negative outcomes but not for positive outcomes. Experiment 2 found evidence for retardation. Furthermore, this reduced learning was clearly related to the conditioned emotional response to the US images; individuals rated transfer images as positive if they had previously signalled the absence of a negative outcome. Experiment 3 showed that the conditioned inhibition was confirmed by summation test. Thus, inhibitory learning was confirmed by both retardation and summation tests, which between them control for alternative explanations of apparent conditioned inhibition, conducted on different participants but using the same discrimination learning procedure. Moreover, the use of emotionally salient cues as the unconditioned stimuli more closely resembles the traditional Pavlovian paradigm

On the RIP: using Relative Impact Potential to assess the ecological impacts of invasive alien species

Invasive alien species continue to arrive in new locations with no abatement in rate, and thus greater predictive powers surrounding their ecological impacts are required. In particular, we need improved means of quantifying the ecological impacts of new invasive species under different contexts. Here, we develop a suite of metrics based upon the novel Relative Impact Potential (RIP) metric, combining the functional response (consumer per capita effect), with proxies for the numerical response (consumer population response), providing quantification of invasive species ecological impact. These metrics are comparative in relation to the eco-evolutionary baseline of trophically analogous natives, as well as other invasive species and across multiple populations. Crucially, the metrics also reveal how impacts of invasive species change under abiotic and biotic contexts. While studies focused solely on functional responses have been successful in predictive invasion ecology, RIP retains these advantages while adding vital other predictive elements, principally consumer abundance. RIP can also be combined with propagule pressure to quantify overall invasion risk. By highlighting functional response and numerical response proxies, we outline a user-friendly method for assessing the impacts of invaders of all trophic levels and taxonomic groups. We apply the metric to impact assessment in the face of climate change by taking account of both changing predator consumption rates and prey reproduction rates. We proceed to outline the application of RIP to assess biotic resistance against incoming invasive species, the effect of evolution on invasive species impacts, application to interspecific competition, changing spatio-temporal patterns of invasion, and how RIP can inform biological control. We propose that RIP provides scientists and practitioners with a user-friendly, customisable and, crucially, powerful technique to inform invasive species policy and management

Towards Machine Wald

The past century has seen a steady increase in the need of estimating and predicting complex systems and making (possibly critical) decisions with limited information. Although computers have made possible the numerical evaluation of sophisticated statistical models, these models are still designed \emph{by humans} because there is currently no known recipe or algorithm for dividing the design of a statistical model into a sequence of arithmetic operations. Indeed enabling computers to \emph{think} as \emph{humans} have the ability to do when faced with uncertainty is challenging in several major ways: (1) Finding optimal statistical models remains to be formulated as a well posed problem when information on the system of interest is incomplete and comes in the form of a complex combination of sample data, partial knowledge of constitutive relations and a limited description of the distribution of input random variables. (2) The space of admissible scenarios along with the space of relevant information, assumptions, and/or beliefs, tend to be infinite dimensional, whereas calculus on a computer is necessarily discrete and finite. With this purpose, this paper explores the foundations of a rigorous framework for the scientific computation of optimal statistical estimators/models and reviews their connections with Decision Theory, Machine Learning, Bayesian Inference, Stochastic Optimization, Robust Optimization, Optimal Uncertainty Quantification and Information Based Complexity.Comment: 37 page

The geology and geophysics of Kuiper Belt object (486958) Arrokoth

The Cold Classical Kuiper Belt, a class of small bodies in undisturbed orbits beyond Neptune, are primitive objects preserving information about Solar System formation. The New Horizons spacecraft flew past one of these objects, the 36 km long contact binary (486958) Arrokoth (2014 MU69), in January 2019. Images from the flyby show that Arrokoth has no detectable rings, and no satellites (larger than 180 meters diameter) within a radius of 8000 km, and has a lightly-cratered smooth surface with complex geological features, unlike those on previously visited Solar System bodies. The density of impact craters indicates the surface dates from the formation of the Solar System. The two lobes of the contact binary have closely aligned poles and equators, constraining their accretion mechanism

Reducing the environmental impact of surgery on a global scale: systematic review and co-prioritization with healthcare workers in 132 countries

Background Healthcare cannot achieve net-zero carbon without addressing operating theatres. The aim of this study was to prioritize feasible interventions to reduce the environmental impact of operating theatres. Methods This study adopted a four-phase Delphi consensus co-prioritization methodology. In phase 1, a systematic review of published interventions and global consultation of perioperative healthcare professionals were used to longlist interventions. In phase 2, iterative thematic analysis consolidated comparable interventions into a shortlist. In phase 3, the shortlist was co-prioritized based on patient and clinician views on acceptability, feasibility, and safety. In phase 4, ranked lists of interventions were presented by their relevance to high-income countries and low–middle-income countries. Results In phase 1, 43 interventions were identified, which had low uptake in practice according to 3042 professionals globally. In phase 2, a shortlist of 15 intervention domains was generated. In phase 3, interventions were deemed acceptable for more than 90 per cent of patients except for reducing general anaesthesia (84 per cent) and re-sterilization of ‘single-use’ consumables (86 per cent). In phase 4, the top three shortlisted interventions for high-income countries were: introducing recycling; reducing use of anaesthetic gases; and appropriate clinical waste processing. In phase 4, the top three shortlisted interventions for low–middle-income countries were: introducing reusable surgical devices; reducing use of consumables; and reducing the use of general anaesthesia. Conclusion This is a step toward environmentally sustainable operating environments with actionable interventions applicable to both high– and low–middle–income countries

Quantification of gamma camera spatial resolution by means of bar phantom images

A method that has previously been described for rapid objective measurement of intrinsic gamma camera spatial resolution using statistical moments has been applied to images of a four-quadrant bar phantom acquired with various collimators. The full-width at half-maximum (FWHM) of the line spread function (LSF) and modulation transfer functions determined by the moments method was compared with those obtained directly from line spread functions. It was found that, for highest accuracy, the formulae originally described for intrinsic measurements have to be modified to take account of a more accurate description of the Fourier components of the input from a bar phantom. When this modification was applied, FWHM measurements agreed to within 4.0% with the LSF measurements in the range 4.5-7.2 mm if well- resolved images of bars wider than 3.0 mm were used. The method is simple to apply and since the coefficient of variation of these measurements was 0.2, bar sizes of 4.0 and 4.5 mm gave values within 4% of the LSF measurements, when the modified formula was applied, with coefficients of variation less than 4%.Articl

Uniformity testing of a dual-head gamma camera with a nearby point source

Limitations to head movement of dual-head gamma cameras may prevent proper geometry being attained for testing of intrinsic uniformity with a point source. When a point source is placed too near to the uncollimated crystal, the detected flood image will be non-uniform due to the inverse square law effect, oblique incidence, and increased path length traversed through the crystal by oblique rays. A formula has been deduced for constructing a map to correct for these effects. The general formula has been applied to a particular dual-head camera in which a point source has been placed on the face of one head, at 65.5 cm from the opposite uncollimated crystal. It is shown that division of the non-uniform image, acquired with this geometry, by the correction map yields a uniform image which may be used for routine investigation of the uniformity characteristics of the camera.Articl

Analysis of radiation doses received by the public from 131I treatment of thyrotoxic outpatients

Radiation doses to the family and general public from 131I therapy of outpatients were assessed for comparison with the 1990 International Commission on Radiation Protection (ICRP) dose limits. Doses to family members of such patients, measured by previous workers, were converted to show that on average 5.6 ± 3.7 μSv MBq-1 is received by the spouse and 1.5 ± 0.87 μSv MBq-1 by other family members. It was deduced that the average dose to the spouse (D μSv MBq-1) when couples sleep apart for T days after administration is given by: D = 2.528 + 3.072e(-0.11T) if an effective half-life, T(eff), of 6.35 days is used. The cumulative effect of repeated treatments should be considered and in view of ALARA it is recommended that couples sleep apart for at least 14 days after each administration, even if this is below limits permitted by authorities. The dose to a pregnant colleague or family member other than the wife should be below 2 mSv if the total administered activity is not more than 600 MBq. If the wife is pregnant, couples should sleep apart for at least 30 days after administration.Articl