Identification of novel Cu, Ag, and Au ternary oxides from global structural prediction

We use ab initio global structural prediction, and specifically the minima hopping method, to explore the periodic table in search of novel oxide phases. In total, we study 183 different compositions of the form MXO2, where M=(Cu, Ag, Au) and X is an element of the periodic table. This set includes the well-known Cu delafossite compounds that are, up to now, the best p-type transparent conductive oxides known to mankind. Our calculations discover 81 stable compositions, out of which only 36 are included in available databases. Some of these new phases are potentially good candidates for transparent electrodes. These results demonstrate, on one hand, how incomplete is still our knowledge of the phase-space of stable ternary materials. On the other hand, we show that structural prediction combined with high-throughput approaches is a powerful tool to extend that knowledge, paving the way for the experimental discovery of new materials on a large scale

Sampling the Whole Materials Space for Conventional Superconducting Materials

We perform a large scale study of conventional superconducting materials using a machine-learning accelerated high-throughput workflow. We start by creating a comprehensive dataset of around 7000 electron-phonon calculations performed with reasonable convergence parameters. This dataset is then used to train a robust machine learning model capable of predicting the electron-phonon and superconducting properties based on structural, compositional, and electronic ground-state properties. Using this machine, we evaluate the transition temperature (Tc ) of approximately 200000 metallic compounds, all of which on the convex hull of thermodynamic stability (or close to it) to maximize the probability of synthesizability. Compounds predicted to have Tc values exceeding 5 K are further validated using density-functional perturbation theory. As a result, we identify 545 compounds with Tc values surpassing 10 K, encompassing a variety of crystal structures and chemical compositions. This work is complemented with a detailed examination of several interesting materials, including nitrides, hydrides, and intermetallic compounds. Particularly noteworthy is LiMoN2 , which we predict to be superconducting in the stoichiometric trigonal phase, with a Tc exceeding 38 K. LiMoN2 has been previously synthesized in this phase, further heightening its potential for practical applications

Prediction of Ambient Pressure Conventional Superconductivity above 80K in Thermodynamically Stable Hydride Compounds

The primary challenge in the field of high-temperature superconductivity in hydrides is to achieve a superconducting state at ambient pressure rather than the extreme pressures that have been required in experiments so far. Here, we propose a family of compounds, of composition Mg$_2$XH$_6$ with X$=$Rh, Ir, Pd, or Pt, that achieves this goal. These materials were identified by scrutinizing more than a million compounds using a machine-learning accelerated high-throughput workflow. They are thermodynamically stable, indicating that they are serious candidates for experimental synthesis. We predict that their superconducting transition temperatures are in the range of 45-80K, or even above 100K with appropriate electron doping of the Pt compound. These results indicate that, although very rare, high-temperature superconductivity in thermodynamically stable hydrides is achievable at room pressure.Comment: 9 pages, 6 figure

Accommodating false positives within acoustic spatial capture–recapture, with variable source levels, noisy bearings and an inhomogeneous spatial density

Funding: Tiago Marques was partly supported by CEAUL (funded by FCT - Fundação para a Ciência e a Tecnologia, Portugal, through the project UIDB/00006/2020).Passive acoustic monitoring is a promising method for surveying wildlife populations that are easier to detect acoustically than visually. When animal vocalisations can be uniquely identified on an array of sensors, the potential exists to estimate population density through acoustic spatial capture–recapture (ASCR). However, sound classification is imperfect, and in some situations, a high proportion of sounds detected on just a single sensor (‘singletons’) are not from the target species. We present a case study of bowhead whale calls (Baleana mysticetus) collected in the Beaufort Sea in 2010 containing such false positives. We propose a novel extension of ASCR that is robust to false positives by truncating singletons and conditioning on calls being detected by at least two sensors. We allow for individual-level detection heterogeneity through modelling a variable sound source level, model inhomogeneous call spatial density, and include bearings with varying measurement error. We show via simulation that the method produces near-unbiased estimates when correctly specified. Ignoring source-level variation resulted in a strong negative bias, while ignoring inhomogeneous density resulted in severe positive bias. The case study analysis indicated a band of higher call density approximately 30 km from shore; 59.8% of singletons were estimated to have been false positives.Publisher PDFPeer reviewe

The use of Global Positioning Systems to record distances in a helicopter line-transect survey

Methods that allow unbiased estimation of animal abundance are increasingly demanded in management and conservation. The use of these methods should respect their assumptions. The need for accurate distance measurements in distance-sampling surveys is stressed. Here we present 2 alternative methods for measuring distance from a line to an object during helicopter surveys: 1) using a Global Positioning System (GPS) unit, with distances measured using appropriate software; and 2) recording declination angles and altitudes, using basic trigonometry to obtain the appropriate distances. These are compared to distances measured by a laser rangefinder (assumed to be true distances). The effect of the different errors on estimated densities is assessed by simulation. The GPS method appeared to be very accurate, while a potential downward bias in estimated density could be present if the inclinometer method is used. We discuss the implication for wildlife studies of using different measurement methods leading to different errors.</p

Potential of silicon fertilization in the resistance of chestnut plants toink disease(Phytophthora cinnamomi)

The European chestnut (Castanea sativa Mill.) is a specie with great economic importance in Europe that have been present for thousands of years. In Portugal, the chestnut helps to maintain a positive trade balance, by contributing to the gross national product (GDP). One of the biggest threats for the chestnut is the ink disease caused by Phytophthoracinnamomi, this disease is problematic to chestnut crop with a damaging impact. Silicon (Si) is classified as a beneficial nutrient, having the ability to make plants more resistant to attacks by pathogens. Studies on the effect of silicon on chestnut are practically non-existent, so the aim of this study was to evaluate the impact of silicon in the resistance of chestnut plants to P. cinnamomi. The plants were treated by 0 mM, 5 mM, 7.5mM and 10 mM SiK® with the analyzed mad at 0, 15 and 30 days after inoculation by P. cinnamomi. These findings showed that the Si-treated plants had higher survival rate resulted from the presence of phytoliths in root tissues, that acted as a mechanical barrier reducing the development of pathogenic structures and they arealso associated with the improvement on antioxidant activity through the increase of CAT and SOD, higher values of total phenols compounds and less oxidative damage. The presence of Si in PDA medium reduced the growth of P. cinnamomi all over the time, presenting high PI. This work shows that the Si fertilization in chestnut plants contributes to increase the resistance against P. cinnamomi infection

Deep-diving beaked whales dive together but forage apart

Funding: Data collection and analysis were performed with funds from the U.S. Office of Naval Research (ONR), the US National Oceanographic Partnership Program (NOPP), the US Strategic Environmental Research Development Program (SERDP) and the Spanish Government National Projects CETOBAPH (CGL2009-13112) and DEEPCOM (CTM2017-88686-P). J.A.T. is currently the recipient of a FPU Doctoral Scholarship (FPU16/00490) from the Spanish Ministry of Universities. M.J. is supported by the Aarhus University Research Foundation and the EU H2020 research and innovation programme under Marie Skłodowska-Curie grant 754513. P.A. is funded by an Agustín de Bethencourt fellowship from the Cabildo Insular de Tenerife and NAS by a Ramón y Cajal fellowship from the Spanish Government. V.E.W. is funded by a University of Auckland Doctoral Scholarship. C.J.P.G. is partially funded by the Ministry of Science and Innovation (MICINN) of Spain under Grant PID2019-110442GB-I00. T.A.M. thanks partial support from CEAUL (funded by FCT - Fundação para a Ciência e a Tecnologia, Portugal, through the project UIDB/00006/2020).Echolocating animals that forage in social groups can potentially benefit from eavesdropping on other group members, cooperative foraging or social defence, but may also face problems of acoustic interference and intra-group competition for prey. Here, we investigate these potential trade-offs of sociality for extreme deep-diving Blainville′s and Cuvier's beaked whales. These species perform highly synchronous group dives as a presumed predator-avoidance behaviour, but the benefits and costs of this on foraging have not been investigated. We show that group members could hear their companions for a median of at least 91% of the vocal foraging phase of their dives. This enables whales to coordinate their mean travel direction despite differing individual headings as they pursue prey on a minute-by-minute basis. While beaked whales coordinate their echolocation-based foraging periods tightly, individual click and buzz rates are both independent of the number of whales in the group. Thus, their foraging performance is not affected by intra-group competition or interference from group members, and they do not seem to capitalize directly on eavesdropping on the echoes produced by the echolocation clicks of their companions. We conclude that the close diving and vocal synchronization of beaked whale groups that quantitatively reduces predation risk has little impact on foraging performance.PostprintPeer reviewe

Sodium–Gold Binaries: Novel Structures For Ionic Compounds From An Ab Initio Structural Search

Intermetallic compounds made of alkali metals and gold have intriguing electronic and structural properties that have not been extensively explored. We perform a systematic study of the phase diagram of one binary system belonging to this family, namely NaxAu1−x, using the ab initio minima hopping structural prediction method. We discover that the most stable composition is NaAu2, in agreement with available experimental data. We also confirm the crystal structures of NaAu2 and Na2Au, that were fully characterized in experiments, and identify a candidate ground-state structure for the experimental stoichiometry NaAu. Moreover, we obtain three other stoichiometries, namely Na3Au2, Na3Au and Na5Au, that could be thermodynamically stable. We do not find any evidence for the existence of the experimentally proposed composition NaAu5. Finally, we perform phonon calculations to check the dynamical stability of all reported phases and we simulate x-ray diffraction spectra for comparison with future experimental data

The use of ionic liquids in the processing of chitosan/silk hydrogels for biomedical applications

Natural polymers are adequate renewable resources for the processability of well-defined architectures for several applications. Combinations of polysaccharides and proteins may mimic the naturally occurring environment of certain tissues. The main goal of this work renders the application of green chemistry principles, namely the use of ionic liquids (ILs) and biorenewable sources, such as chitosan (CHT) and silkfibroin (SF), to process new hydrogel-based constructs. Although the solubilization of both materials in ILs has been studied individually, this work reports, for the first time, the role of ILs as solvent, for the production of hydrogels from blends of chitosan and silkfibroin (CSF). These systems offer the advantage of being homogeneous and presenting easy and short dissolution time of both biomacromolecules. Moreover, the use of chitosan obtained fromα- andβ-chitin allowed the production of blended hydrogels with distinct physical–chemical properties.In vitroassays demonstrated that these hydrogels supported the adhesion and growth of primary human dermalfibroblasts. Taken these properties together, the CSF hydrogels might be promising biomaterials to be explored for skin tissue engineering approaches.Fundação para a Ciência e a Tecnologia FCT - SFRH/BPD/45307/2008, SFRH/BPD/ 34704/2007, SFRH/BD/64601/2009, PTDC/QUI/68804/2006FEDER - POCTEP 0330_IBEROMARE_1_P

Antimicrobial activity of prophage endolysins against critical Enterobacteriaceae antibiotic-resistant bacteria

Enterobacteriaceae species are part of the 2017 World Health Organization antibiotic-resistant priority pathogens list for development of novel medicines. Multidrug-resistant Klebsiella pneumoniae is an increasing threat to public health and has become a relevant human pathogen involved in life-threatening infections. Phage therapy involves the use of phages or their lytic endolysins as bioagents for the treatment of bacterial infectious diseases. Gram-negative bacteria have an outer membrane, making difficult the access of endolysins to the peptidoglycan. Here, three endolysins from prophages infecting three distinct Enterobacterales species, Kp2948-Lys from K. pneumoniae, Ps3418-Lys from Providencia stuartii, and Kaer26608-Lys from Klebsiella aerogenes, were purified and exhibited antibacterial activity against their specific bacterium species verified by zymogram assays. These three endolysins were successfully associated to liposomes composed of dimyristoyl phosphatidyl choline (DMPC), dioleoyl phosphatidyl ethanolamine (DOPE) and cholesteryl hemisuccinate (CHEMS) at a molar ratio (4:4:2), with an encapsulation efficiency ranging from 24 to 27%. Endolysins encapsulated in liposomes resulted in higher antibacterial activity compared to the respective endolysin in the free form, suggesting that the liposome-mediated delivery system enhances fusion with outer membrane and delivery of endolysins to the target peptidoglycan. Obtained results suggest that Kp2948-Lys appears to be specific for K. pneumoniae, while Ps3418-Lys and Kaer26608-Lys appear to have a broader antibacterial spectrum. Endolysins incorporated in liposomes constitute a promising weapon, applicable in the several dimensions (human, animals and environment) of the One Health approach, against multidrug-resistant Enterobacteriaceae.F.F.V. was funded by Fundação para a Ciência e a Tecnologia (FCT) through a project grant (PTDC/BTM-SAL/28978/2017) that supported this work. The work is partially supported by National funds from FCT, projects UIDB/04138/2020, UIDP/04138/2020, UIDB/00211/2020 and UIDB/04046/2020 (DOI https://doi.org/10.54499/UIDB/0404 6/2020)info:eu-repo/semantics/publishedVersio