Dynamical properties of liquid Al near melting. An orbital-free molecular dynamics study

The static and dynamic structure of liquid Al is studied using the orbital free ab-initio molecular dynamics method. Two thermodynamic states along the coexistence line are considered, namely T = 943 K and 1323 K for which X-ray and neutron scattering data are available. A new kinetic energy functional, which fulfills a number of physically relevant conditions is employed, along with a local first principles pseudopotential. In addition to a comparison with experiment, we also compare our ab-initio results with those obtained from conventional molecular dynamics simulations using effective interionic pair potentials derived from second order pseudopotential perturbation theory.Comment: 15 pages, 12 figures, 2 tables, submitted to PR

<i>Gaia</i> Data Release 1. Summary of the astrometric, photometric, and survey properties

Context. At about 1000 days after the launch of Gaia we present the first Gaia data release, Gaia DR1, consisting of astrometry and photometry for over 1 billion sources brighter than magnitude 20.7. Aims. A summary of Gaia DR1 is presented along with illustrations of the scientific quality of the data, followed by a discussion of the limitations due to the preliminary nature of this release. Methods. The raw data collected by Gaia during the first 14 months of the mission have been processed by the Gaia Data Processing and Analysis Consortium (DPAC) and turned into an astrometric and photometric catalogue. Results. Gaia DR1 consists of three components: a primary astrometric data set which contains the positions, parallaxes, and mean proper motions for about 2 million of the brightest stars in common with the HIPPARCOS and Tycho-2 catalogues – a realisation of the Tycho-Gaia Astrometric Solution (TGAS) – and a secondary astrometric data set containing the positions for an additional 1.1 billion sources. The second component is the photometric data set, consisting of mean G-band magnitudes for all sources. The G-band light curves and the characteristics of ∼3000 Cepheid and RR-Lyrae stars, observed at high cadence around the south ecliptic pole, form the third component. For the primary astrometric data set the typical uncertainty is about 0.3 mas for the positions and parallaxes, and about 1 mas yr−1 for the proper motions. A systematic component of ∼0.3 mas should be added to the parallax uncertainties. For the subset of ∼94 000 HIPPARCOS stars in the primary data set, the proper motions are much more precise at about 0.06 mas yr−1. For the secondary astrometric data set, the typical uncertainty of the positions is ∼10 mas. The median uncertainties on the mean G-band magnitudes range from the mmag level to ∼0.03 mag over the magnitude range 5 to 20.7. Conclusions. Gaia DR1 is an important milestone ahead of the next Gaia data release, which will feature five-parameter astrometry for all sources. Extensive validation shows that Gaia DR1 represents a major advance in the mapping of the heavens and the availability of basic stellar data that underpin observational astrophysics. Nevertheless, the very preliminary nature of this first Gaia data release does lead to a number of important limitations to the data quality which should be carefully considered before drawing conclusions from the data

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

Binding of glutathione to enterovirus capsids is essential for virion morphogenesis.

Contains fulltext : 137349.pdf (publisher's version ) (Open Access)Enteroviruses (family of the Picornaviridae) cover a large group of medically important human pathogens for which no antiviral treatment is approved. Although these viruses have been extensively studied, some aspects of the viral life cycle, in particular morphogenesis, are yet poorly understood. We report the discovery of TP219 as a novel inhibitor of the replication of several enteroviruses, including coxsackievirus and poliovirus. We show that TP219 binds directly glutathione (GSH), thereby rapidly depleting intracellular GSH levels and that this interferes with virus morphogenesis without affecting viral RNA replication. The inhibitory effect on assembly was shown not to depend on an altered reducing environment. Using TP219, we show that GSH is an essential stabilizing cofactor during the transition of protomeric particles into pentameric particles. Sequential passaging of coxsackievirus B3 in the presence of low GSH-levels selected for GSH-independent mutants that harbored a surface-exposed methionine in VP1 at the interface between two protomers. In line with this observation, enteroviruses that already contained this surface-exposed methionine, such as EV71, did not rely on GSH for virus morphogenesis. Biochemical and microscopical analysis provided strong evidence for a direct interaction between GSH and wildtype VP1 and a role for this interaction in localizing assembly intermediates to replication sites. Consistently, the interaction between GSH and mutant VP1 was abolished resulting in a relocalization of the assembly intermediates to replication sites independent from GSH. This study thus reveals GSH as a novel stabilizing host factor essential for the production of infectious enterovirus progeny and provides new insights into the poorly understood process of morphogenesis.1 april 201

Deficiency of the ywhaz gene, involved in neurodevelopmental disorders, alters brain activity and behaviour in zebrafish

Genetic variants in YWHAZ contribute to psychiatric disorders such as autism spectrum disorder and schizophrenia, and have been related to an impaired neurodevelopment in humans and mice. Here, we have used zebrafish to investigate the mechanisms by which YWHAZ contributes to neurodevelopmental disorders. We observed that ywhaz expression was pan-neuronal during developmental stages and restricted to Purkinje cells in the adult cerebellum, cells that are described to be reduced in number and size in autistic patients. We then performed whole-brain imaging in wild-type and ywhaz CRISPR/Cas9 knockout (KO) larvae and found altered neuronal activity and connectivity in the hindbrain. Adult ywhaz KO fish display decreased levels of monoamines in the hindbrain and freeze when exposed to novel stimuli, a phenotype that can be reversed with drugs that target monoamine neurotransmission. These findings suggest an important role for ywhaz in establishing neuronal connectivity during development and modulating both neurotransmission and behaviour in adults

Experimental study of Gamow-Teller transitions via the high-energy-resolution O 18 (He 3,t) F 18 reaction: Identification of the low-energy >super>-Gamow-Teller state

Using the high-resolution O18(He3,t)F18 reaction at 0 and at 140 MeV/nucleon, Gamow-Teller (GT) transitions were studied. A high energy resolution of 31 keV was achieved by applying dispersion matching techniques. The main part of the observed GT transition strength is concentrated in the transition to the F18 ground state (g.s.). The absolute values of the reduced GT transition strengths, B(GT), were derived up to Ex=12 MeV assuming proportionality between the B(GT) values and the reaction cross sections at 0. The B(GT) value obtained from the β decay of F18 (g.s.) →O18 (g.s.) was used to determine the proportionality constant. A total B(GT) of 4.06(5) was found and 76(1)% of the strength is concentrated to the ground state of F18. The obtained B(GT) values were compared with those from the O18(p,n)F18 reaction and the mirror symmetric β+ decay of Ne18→F18. The candidates for 1+ states with isospin T=1 were identified by comparison with the O18(p,p′) data. The results of shell-model and quasiparticle-random-phase approximation calculations suggest constructive contributions of various configurations to the F18 ground state, suggesting that this state is the low-energy super GT state

High-resolution study of Tz=+2→+1 Gamow-Teller transitions in the 44Ca(3He,t)44Sc reaction

In order to study the Gamow-Teller (GT) transitions from the Tz=+2 nucleus 44Ca to the Tz=+1 nucleus 44Sc, where Tz is the z component of isospin T, we performed the (p,n)-type (3He,t) charge-exchange (CE) reaction at 140 MeV/nucleon and the scattering angles 0∘ and 2.5∘. An energy resolution of 28 keV, that was realized by applying matching techniques to the magnetic spectrometer system, allowed the study of fragmented states. The GT transition strengths, B(GT), were derived up to the excitation energy (Ex) of 13.7 MeV assuming the proportionality between cross sections and B(GT) values. The total sum of B(GT) values in discrete states was 3.7, which was 31% of the sum-rule-limit value of 12. Shell model calculations using the GXPF1J interaction could reproduce the gross features of the experimental B(GT) distribution, but not the fragmentation of the strength. By introducing the concepts of isospin, properties of isospin analogous transitions and states were investigated. (i) Assuming isospin symmetry, the Tz=+2→+1 and Tz=-2→-1 mirror GT transitions should have the same properties, where the latter can be studied in the β decay of 44Cr to 44V. First, we confirmed that the β-decay half-life T1/2 of 44Cr can be reproduced using the B(GT) distribution from the 44Ca(3He,t) measurement. Then, the 0∘, (3He,t) spectrum was modified to deduce the "β-decay spectrum" and it was compared with the delayed-proton spectrum from the 44Cr β decay. The two spectra were mostly in agreement for the GT excitations, but suppression of the proton decay was found for the T=2 isobaric analog state (IAS). (ii) Starting from the T=2 ground state of 44Ca, the (3He,t) can excite GT states (state populated by GT transitions) with T=1, 2, and 3. On the other hand, the 44Ca(p,p') reaction can excite spin-M1 states (states populated by spin-M1 transitions) with T=2 and 3 that are analogous to the T=2 and 3 GT states, respectively. By comparing the spectra from these two reactions, a T value of 2 is suggested for several GT states in the Ex=11.5-13.7 MeV region. (iii) It has been suggested that the T=2, Jπ=0+ double isobaric analog state (DIAS) at 9.338 MeV in the Tz=0 nucleus 44Ti forms an isospin-mixed doublet with a subsidiary 0+ state at 9.298 MeV. Since no corresponding state was found in the Tz=+1 nucleus 44Sc, we suggest T=0 for the subsidiary state

The classical myth of Ulysses versus Palamedes: an early metaphor for the qualitative/quantitative debate?

Greek mythology, Qualitative, Quantitative, Methodology, Epistemology, Debate, Interpretation, Ulysses, Palamedes,