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  • Oxford University Press  (29,049)
  • International Union of Crystallography
  • 2020-2022  (17,393)
  • 1975-1979  (20,069)
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  • 1
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    Retrospective short-term forecasting experiment in Italy based on the occurrence of strong (fore) shocks (2021)
    Oxford University Press
    Details
    Publication Date: 2021-03-15
    Description: In a recent work we computed the relative frequencies with which strong shocks (4.0≤Mw〈5.0), widely felt by the population were followed in the same area by potentially destructive main shocks (Mw≥5.0) in Italy. Assuming the stationarity of the seismic release properties, such frequencies can be tentatively used to estimate the probabilities of potentially destructive shocks after the occurrence of future strong shocks. This allows us to set up an alarm-based forecasting hypothesis related to strong foreshocks occurrence. Such hypothesis is tested retrospectively on the data of a homogenized seismic catalogue of the Italian area against a purely random hypothesis that simply forecasts the target main shocks proportionally to the space-time fraction occupied by the alarms. We compute the latter fraction in two ways a) as the ratio between the average time covered by the alarms in each area and the total duration of the forecasting experiment (60 years) and b) as the same ratio but weighted by the past frequency of occurrence of earthquakes in each area. In both cases the overall retrospective performance of our forecasting algorithm is definitely better than the random case. Considering an alarm duration of three months, the algorithm retrospectively forecasts more than 70% of all shocks with Mw5.5 occurred in Italy from 1960 to 2019 with a total space-time fraction covered by the alarms of the order of 2%. Considering the same space-time coverage, the algorithm is also able to retrospectively forecasts more than 40% of the first main shocks with Mw5.5 of the seismic sequences occurred in the same time interval. Given the good reliability of our results, the forecasting algorithm is set and ready to be tested also prospectively, in parallel to other ongoing procedures operating on the Italian territory.
    Description: This paper benefitted from funding provided by the European Union within the ambit of the H2020 project RISE (No. 821115), which in particular fully financed the PhD grant of one of the authors (E.B.).
    Description: Published
    Description: 1192–1206
    Description: 6T. Studi di pericolosità sismica e da maremoto
    Description: JCR Journal
    Keywords: Earthquake interaction ; Statistical seismology ; forecasting, ; prediction ; 04.06. Seismology
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 2
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    Thermal structure of a vanishing subduction system. An example of seismically-derived crustal temperature along the Italian peninsula (2020)
    Oxford University Press
    Details
    Publication Date: 2020-10-16
    Description: This article has been accepted for publication in Geophysical Journal International ©: The Authors 2019. Published by Oxford University Press on behalf of the Royal Astronomical Society. All rights reserved. Uploaded in accordance with the publisher's self-archiving policy.
    Description: The active tectonic processes in convergent margins confer a high degree of complexity to the crust. Determining the thermal structure is, therefore, key to better elucidate the nature of those processes. In order to reconstruct the thermal structure of the crust beneath the Italian peninsula, we combine the most recent and accurate shear-wave velocity model that is currently available with thermodynamic modelling, assuming a global average crustal composition with no lateral variations. Our model, presented in terms of Moho temperature and crustal thermal gradients, shows a very good agreement with the known thermal anomalies associated with the backarc spreading related to the Apennine subduction. Importantly, we envisage a new anomalous region of high Moho temperatures in NW Italy (T 〉 800 degrees C at 30 km), at the transition between the Alps and Apennine orogens. The lowest temperatures of our model, corresponding to geothermal gradients 〈 19 degrees C km(-1), are obtained in the still active but slow-convergent portion of the northern Apennine. Moho temperatures increase moving southwards along the Apennine chain, an observation that is coherent with the evidence of ceasing subduction and consequent rebalancing of the depressed isotherms along the slab. Our results suggest that a thermal structure in different tectonic settings can be inferred with acceptable uncertainties based on absolute seismic velocity models. In this sense, our approach can be extended to any other region.
    Description: Published
    Description: 239–247
    Description: 1T. Struttura della Terra
    Description: JCR Journal
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 3
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    Aseismic transient driving the swarm-like seismic sequence in the Pollino range, Southern Italy (2020)
    Oxford University Press
    Details
    Publication Date: 2020-12-15
    Description: This article has been accepted for publication in Geophysical Journal International ©: The Authors 2015. Published by Oxford University Press on behalf of the Royal Astronomical Society. All rights reserved. Uploaded in accordance with the publisher's self-archiving policy.
    Description: ectonic earthquake swarms challenge our understanding of earthquake processes since it is difficult to link observations to the underlying physical mechanisms and to assess the hazard they pose. Transient forcing is thought to initiate and drive the spatio-temporal release of energy during swarms. The nature of the transient forcing may vary across sequences and range from aseismic creeping or transient slip to diffusion of pore pressure pulses to fluid redistribution and migration within the seismogenic crust. Distinguishing between such forcing mechanisms may be critical to reduce epistemic uncertainties in the assessment of hazard due to seismic swarms, because it can provide information on the frequency–magnitude distribution of the earthquakes (often deviating from the assumed Gutenberg–Richter relation) and on the expected source parameters influencing the ground motion (for example the stress drop). Here we study the ongoing Pollino range (Southern Italy) seismic swarm, a long-lasting seismic sequence with more than five thousand events recorded and located since October 2010. The two largest shocks (magnitude M w = 4.2 and M w = 5.1) are among the largest earthquakes ever recorded in an area which represents a seismic gap in the Italian historical earthquake catalogue. We investigate the geometrical, mechanical and statistical characteristics of the largest earthquakes and of the entire swarm. We calculate the focal mechanisms of the M l 〉 3 events in the sequence and the transfer of Coulomb stress on nearby known faults and analyse the statistics of the earthquake catalogue. We find that only 25 per cent of the earthquakes in the sequence can be explained as aftershocks, and the remaining 75 per cent may be attributed to a transient forcing. The b-values change in time throughout the sequence, with low b-values correlated with the period of highest rate of activity and with the occurrence of the largest shock. In the light of recent studies on the palaeoseismic and historical activity in the Pollino area, we identify two scenarios consistent with the observations and our analysis: This and past seismic swarms may have been ‘passive’ features, with small fault patches failing on largely locked faults, or may have been accompanied by an ‘active’, largely aseismic, release of a large portion of the accumulated tectonic strain. Those scenarios have very different implications for the seismic hazard of the area.
    Description: Published
    Description: 1553–1567
    Description: 4T. Sismicità dell'Italia
    Description: JCR Journal
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 4
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    Non-stability of the noise HVSR at sites near or on topographic heights (2021)
    Oxford University Press
    Details
    Publication Date: 2021-01-18
    Description: The horizontal to vertical spectral ratio (HVSR) of seismic noise is often used to investigate site effects, and it is usually assumed to be a stable feature of the site considered. Here we show that such an assumption is not always justified, and may lead to incorrect conclusions. The HVSR analysis was performed on ambient seismic noise recordings lasting from weeks to months at many sites in Calabria, Italy. Results show a variety of site effects, from the resonance of a shallow sedimentary layer to the polarized amplification of horizontal ground motion associated with topographic effects. We describe the results of seven sites whose HVSR is characterized by dual content: one that is persistent, and another appearing only occasionally. Two sites very near the coast of the Tyrrhenian sea and five sites in the Calabrian Arc mountains show the most remarkable results. The shape of the HVSR changes significantly at these sites when the amplitude of background noise increases in a broad frequency band during periods of bad weather. The occasional contribution to the HVSR consists of one or more peaks, depending on the site, that appear only when the amplitude of ambient noise is higher than usual. The seven sites where we observe the HVSR variability are all located in complex geological environments, on mountains, ridges or foothills. A variation of the HVSR correlated with the day–night cycle is also observed at some of these sites.
    Description: Published
    Description: 2162–2171
    Description: 1T. Struttura della Terra
    Description: JCR Journal
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 5
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    The Shallow Plumbing System of Piton de la Fournaise Volcano (La Reunion Island, Indian Ocean) Revealed by the Major 2007 Caldera-Forming Eruption (2021)
    Oxford University Press
    Details
    Publication Date: 2021-02-10
    Description: The 2007 caldera-forming eruption of Piton de la Fournaise (PdF) erupted the largest volume of magma (210 Mm3)recorded at this volcano in at least three centuries. Major and trace element and Sr^Nd isotope data for bulk-rocks, groundmasses and olivine phenocrysts have been combined with melt inclusion data (major, trace and volatile elements) to track magma evolution over the whole eruptive sequence. We show that each eruptive phase had a distinctive geochemical and petrological signature and that caldera collapse on 5 April was preceded by a marked shift in bulk magma composition and crystal content and size. Aphyric basalt erupted at the beginning of the sequence (February 2007) had relatively high Sr isotope ratio (87Sr/86Sr ¼ 0·70420^0·704180) and low Nd isotopic ratio(143Nd/144Nd ¼ 0·51285^0·51286). Olivine-basalts extruded on2^5 April just before caldera collapse are less enriched in radiogenic Sr (87Sr/86Sr ¼ 0·70412^0·70416), but characterized by the same Nd isotopic composition. This magma is interpreted as a new deep input, which pressurized the shallow PdF plumbing system and triggered the 2007 activity. Post-collapse oceanite lavas represent the main volume of magma extruded in 2007. Their bulk-rocks and groundmasses have 87Sr/86Sr (0·70418) intermediate between those of February and 5 April, and similar to those of the March 2007 and 2001^2006 lavas.We show that the Steady State Basalts (SSB) commonly erupted at PdF are hybrid melts, which result from multistep mixing between ‘alkaline’and ‘transitional’end-members. Our results lead us to propose a new model of the PdF plumbing system to reconcile the petrological, geochemical and geophysical observations: (1) the shallow portion (above sea level) of the PdF plumbing system hosts several small sills, in which magma experiences variable degrees of degassing, cooling and crystallization; (2) oceanite lavas result from the withdrawal of shallow harrisitic mushes stored at low pressures (548 MPa; 51800^2400 m depth) below both the volcano summit and its eastern flank; (3) water degassing plays a major role in fast magma crystallization at shallow depths. Multistep ascent and periodic extrusion of the shallow magmas is promoted by injections of deeper and hotter basaltic magma, containing up to 1·3 wt % H2O and 1630 ppm S. In 2007, the new deep input was the ultimate source of the large excess in sulfur degassing detected by satellites. Lateral draining and intrusion of magma below the eastern flank of the volcano are the cause of major volcano deformation, flank sliding and summit caldera collapse.
    Description: Published
    Description: 1287-1315
    Description: 2V. Struttura e sistema di alimentazione dei vulcani
    Description: 3V. Proprietà chimico-fisiche dei magmi e dei prodotti vulcanici
    Description: 4V. Processi pre-eruttivi
    Description: 6A. Geochimica per l'ambiente e geologia medica
    Description: JCR Journal
    Keywords: Piton de la Fournaise ; plumbing system ; magma reservoir ; caldera collapse ; melt inclusions ; volatile budget ; isotope geochemistry ; basalt
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 6
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    Numerical analysis of interseismic, coseismic and postseismic phases for normal and reverse faulting earthquakes in Italy (2021)
    Oxford University Press
    Details
    Publication Date: 2021-02-23
    Description: The preparation, initiation, and occurrence dynamics of earthquakes in Italy are governed by several frequently unknown physical mechanisms and parameters. Understanding these mechanisms is crucial for developing new techniques and approaches for earthquake monitoring and hazard assessments. Here, we develop a first-order numerical model simulating quasi-static crustal interseismic loading, coseismic brittle episodic dislocations, and postseismic relaxation for extensional and compressional earthquakes in Italy based on a common framework of lithostatic and tectonic forces. Our model includes an upper crust, where the fault is locked, and a deep crust, where the fault experiences steady shear.
    Description: Published
    Description: 627–645
    Description: 2T. Deformazione crostale attiva
    Description: JCR Journal
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 7
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    An automatically generated high-resolution earthquake catalogue for the 2016–2017 Central Italy seismic sequence, including P and S phase arrival times (2021)
    Oxford University Press
    Details
    Publication Date: 2021-03-24
    Description: The 2016–17 central Italy earthquake sequence began with the first mainshock near the town of Amatrice on August 24 (MW 6.0), and was followed by two subsequent large events near Visso on October 26 (MW 5.9) and Norcia on October 30 (MW 6.5), plus a cluster of 4 events with MW 〉 5.0 within few hours on January 18, 2017. The affected area had been monitored before the sequence started by the permanent Italian National Seismic Network (RSNC), and was enhanced during the sequence by temporary stations deployed by the National Institute of Geophysics and Volcanology and the British Geological Survey. By the middle of September, there was a dense network of 155 stations, with a mean separation in the epicentral area of 6–10 km, comparable to the most likely earthquake depth range in the region. This network configuration was kept stable for an entire year, producing 2.5 TB of continuous waveform recordings. Here we describe how this data was used to develop a large and comprehensive earthquake catalogue using the Complete Automatic Seismic Processor (CASP) procedure. This procedure detected more than 450,000 events in the year following the first mainshock, and determined their phase arrival times through an advanced picker engine (RSNI-Picker2), producing a set of about 7 million P- and 10 million S-wave arrival times. These were then used to locate the events using a non-linear location (NLL) algorithm, a 1D velocity model calibrated for the area, and station corrections and then to compute their local magnitudes (ML). The procedure was validated by comparison of the derived data for phase picks and earthquake parameters with a handpicked reference catalogue (hereinafter referred to as ‘RefCat’). The automated procedure takes less than 12 hours on an Intel Core-i7 workstation to analyse the primary waveform data and to detect and locate 3000 events on the most seismically active day of the sequence. This proves the concept that the CASP algorithm can provide effectively real-time data for input into daily operational earthquake forecasts, The results show that there have been significant improvements compared to RefCat obtained in the same period using manual phase picks. The number of detected and located events is higher (from 84,401 to 450,000), the magnitude of completeness is lower (from ML 1.4 to 0.6), and also the number of phase picks is greater with an average number of 72 picked arrival for a ML = 1.4 compared with 30 phases for RefCat using manual phase picking. These propagate into formal uncertainties of ± 0.9km in epicentral location and ± 1.5km in depth for the enhanced catalogue for the vast majority of the events. Together, these provide a significant improvement in the resolution of fine structures such as local planar structures and clusters, in particular the identification of shallow events occurring in parts of the crust previously thought to be inactive. The lower completeness magnitude provides a rich data set for development and testing of analysis techniques of seismic sequences evolution, including real-time, operational monitoring of b-value, time-dependent hazard evaluation and aftershock forecasting.
    Description: Published
    Description: 555–571
    Description: 3T. Fisica dei terremoti e Sorgente Sismica
    Description: JCR Journal
    Keywords: 04.06. Seismology
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  • 8
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    Erratum: On seismic ambient noise cross-correlation and surface-wave attenuation (2021)
    Oxford University Press
    Details
    Publication Date: 2021-05-12
    Description: erratum paper
    Description: Published
    Description: 1090-1092
    Description: 1T. Struttura della Terra
    Description: JCR Journal
    Keywords: Theoretical seismology ; Seismic attenuation ; Seismic noise ; Surface waves ; Free oscillations ; Seismic interferometry ; 04.06. Seismology ; 04.01. Earth Interior
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 9
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    Crustal structure of the Azores Archipelago from Rayleigh wave ellipticity data (2021)
    Oxford University Press
    Details
    Publication Date: 2021-05-12
    Description: This article has been accepted for publication inGeophysical Journal International ©The Author(s) 2020. Published by Oxford University Press on behalf of the Royal Astronomical Society. All rights reserved.
    Description: Determining the crustal structure of ocean island volcanoes is important to understand the formation and tectonic evolution of the oceanic lithosphere and tectonic swells in marine settings, and to assess seismic hazard in the islands. The Azores Archipelago is located near a triple junction system and is possibly under the influence of a mantle plume, being at the locus of a wide range of geodynamic processes. However, its crustal structure is still poorly constrained and debated due to the limited seismic coverage of the region and the peculiar linear geometry of the islands. To address these limitations, in this study we invert teleseismic Rayleigh wave ellipticity measurements for 1-D shear wave speed (VS) crustal models of the Azores Archipelago. Moreover, we test the reliability of these new models by using them in independent moment tensor inversions of local seismic data and demonstrate that our models improve the waveform fit compared to previous models. We find that data from the westernmost seismic stations used in this study require a shallower Moho depth (∼10 km) than data from stations in the eastern part of the archipelago (∼13–16 km). This apparent increase in the Moho depth with increasing distance from the mid-Atlantic ridge (MAR) is expected. However, the rate at which Moho deepens away from the MAR is greater than that predicted from a half-space cooling model, suggesting that local tectonic perturbations have modified crustal structure. The 1-D VS models obtained beneath the westernmost seismic stations also show higher wave speeds than for the easternmost stations, which correlates well with the ages of the islands except Santa Maria Island. We interpret the relatively low VS profile found beneath Santa Maria Island as resulting from underplating, which agrees with previous geological studies of the island. Compared to a recent receiver function study of the region, the shallow structure (top ∼2 km) in our models shows lower shear wave speed, which may have important implications for future hazard studies of the region. More generally, the new seismic crustal models we present in this study will be useful to better understand the tectonics, seismicity, moment tensors and strong ground motions in the region.
    Description: Published
    Description: 1232–1247
    Description: 5T. Sismologia, geofisica e geologia per l'ingegneria sismica
    Description: JCR Journal
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 10
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    Changing modes and rates of mafic magma supply at Pantelleria (Sicily Channel, Southern Italy): new perspectives on the volcano factory drawn upon olivine records (2021)
    Oxford University Press
    Details
    Publication Date: 2021-05-12
    Description: The island of Pantelleria, located in the Sicily Channel Rift Zone (Italy), has been the site of violent peralkaline silicic magmatism alternating with minor effusive to low-intensity Strombolian erup- tions of basaltic composition. The basaltic rock suites exposed on the island were sampled to in- vestigate the plumbing system dynamics through the study of chemical stratigraphy and temporal records of olivine crystals. Our petrographic and geochemical observations, together with the com- positional variability of olivine, suggest different evolutionary histories for basaltic magmas erupted over two major periods divided by the 􏰃45 ka Green Tuff (GT) eruption. Core-to-rim com- positional traverses across olivine crystals document different types of zoning. We recognized oliv- ine zones affected by Fo oscillations at very fine scales in the inner cores, rims and/or in intermedi- ate portions of crystals and used them to reconstruct the residence and passage of crystals through different magmatic environments, with P–T–ƒO2 and compositional characteristics con- strained by thermodynamic modeling. The sequence of magmatic environments evidenced by oliv- ine zoning indicate that the pre-GT volcanic period was dominated by injection at shallow crustal levels (􏰃300–200 MPa) of primitive melts, initially moving from a deep storage zone at the crust- mantle boundary. Supply of this magma significantly decreased after the GT eruption, while the dy- namics of magma transfer within the upper portion of the plumbing system were greatly enhanced. The diffusive relaxation of olivine zoning provided the timing of storage and migration of a crystal through different environments. For magmas feeding the ancient (〉45 ka) basaltic activ- ity we retrieved transfer histories that are much longer (up to 􏰃3 years) if compared with those cal- culated for the post-GT basalts (1–9 months). The compositional and temporal dataset presented in this study supports the idea that the GT eruption and the subsequent collapse of the volcanic edi- fice could have caused major changes to the internal structural setting of Pantelleria, creating more favorable conditions for the migration of magmas in the upper portions of the plumbing system.
    Description: Published
    Description: egaa05
    Description: 2V. Struttura e sistema di alimentazione dei vulcani
    Description: JCR Journal
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 11
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    The Deep Plumbing System of Ischia: a Physico-chemical Window on the Fluid-saturated and CO2-sustained Neapolitan Volcanism (Southern Italy) (2021)
    Oxford University Press
    Details
    Publication Date: 2021-05-12
    Description: Ischia, a volcanic island located 18 miles SW of Naples (Southern Italy), is a densely populated active caldera that last erupted in AD 1302. Melt inclusions in phenocrysts of the Vateliero and Cava Nocelle shoshonite^latite eruptive products (6th to 4th centuries BC) constrain the structure and nature of the Ischia deep magmatic feeding system.Their geochemical characteristics make Ischia a natural borehole for probing the physico-chemical conditions of magma generation in mantle contaminated by slab-derived fluids or melts, largely dominated by CO2.Volatile concentrations in olivine-hosted melt inclusions require gas^melt equilibria at between 3 and 18 km depth. In agreement with what has already been demonstrated at the other neighboring Neapolitan volcanoes (Procida, Campi Flegrei caldera and Somma^Vesuvius volcanic complex), a major crystallization depth at 8^10 km has been identified.The analyzed melt inclusions provide clear evidence for CO2-dominated gas fluxing and consequent dehydration of magma batches stagnating at crustal discontinuities. Gas fluxing is further supported by selective enrichment in K owing to fluid-transfer during magma differentiation.This takes place under oxidized conditions (Fe3þ /Fe 0·3) that can be fixed by an equimolar proportion of divalent and trivalent iron in the melt if post-entrapment crystallization of the host olivine is discarded.The melt inclusion data, together with data from the literature for other Neapolitan volcanoes, show that magmatism and volcanism in the Neapolitan area, despite differences in composition and eruption dynamics, are closely linked to supercritical CO2-rich fluids. These fluids are produced by devolatilization of subducting terrigenous^pelagic metasediments and infiltrate the overlying mantle wedge, generate magmas and control their ascent up to eruption. Geochemical characteristics of Ischia and the other Neapolitan volcanoes reveal that the extent of fluid or melt contamination of the pre-subduction asthenospheric mantle wedge was similar among these volcanoes. However, differences in the isotopic compositions of the erupted magmas (more enriched in radiogenic Sr at Ischia, Campi Flegrei and Somma^Vesuvius with respect to Procida) and the amount of H2O in the plumbing system of these volcanoes (almost double at Ischia, Campi Flegrei and Somma^Vesuvius than at Procida) reflect the different flow-rates of deep slab-derived fluids or melts through the mantle wedge, which, in turn, control the amount of generated magma.The high bulk permeability of the lithosphere below Ischia, Campi Flegrei and Somma^Vesuvius, determined by the occurrence of intersecting NW^SE and NE^SW regional fault systems, favours fluid ascent and accumulation at crustal levels, with consequent larger magma production and storage than at Procida, located along the NE^SW system.
    Description: Published
    Description: 951-984
    Description: 2V. Struttura e sistema di alimentazione dei vulcani
    Description: 3V. Proprietà chimico-fisiche dei magmi e dei prodotti vulcanici
    Description: 4V. Processi pre-eruttivi
    Description: 6A. Geochimica per l'ambiente e geologia medica
    Description: JCR Journal
    Keywords: CO2-fluxing ; melt inclusions ; redox state ; trachybasalts
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 12
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    Sulphur behaviour and redox conditions in etnean magmas during magma differentiation and degassing (2021)
    Oxford University Press
    Details
    Publication Date: 2021-06-21
    Description: Sulphur behaviour and variations in redox conditions during magma differentiation and degassing in the Mt Etna (Italy) volcanic system have been explored by integrating the study of olivine-hosted melt inclusions (MIs) with an experimental survey of sulphur solubility in hydrous basaltic magmas. Sulphur solubility experiments were performed at conditions relevant to the Etnean plumbing system (1200 C, 200MPa and oxygen fugacity between NNOþ0 2 and NNOþ1 7, with NNO being the nickel–nickel oxide buffer), and their results confirm the important control of oxygen fugacity (fO2) on S abundance in mafic magmas and on S partitioning between fluid and melt phases (DSfluid/melt). The observed DSfluid/melt value increases from 5164 to 14666 when fO2 decreases from NNOþ1 760 5 to NNOþ0 3. Based on the calculated DSfluid/melt and a careful selection of previously published data, an empirical model is proposed for basaltic magmas to predict the variation of DSfluid/melt values with variations in P (25–300 MPa), T (1030–1200 C) and fO2 (between NNO– 0 8 and NNOþ2 4). Olivine-hosted melt inclusions (Fo89-91) from tephra of the prehistoric (4 ka BP) sub-plinian picritic eruption, named FS (‘Fall Stratified’), have been investigated for their major element compositions, volatile contents and iron speciation (expressed as Fe3þ/PFe ratio). These primitive MIs present S content from 235677 to 34456168 ppm, and oxygen fugacity values, estimated from Fe3þ/PFe ratios, range from NNOþ0 760 2 to NNOþ1 660 2. Iron speciation has also been investigated in more evolved and volatile-poorer Etnean MIs. The only primitive melt inclusion from the Mt Spagnolo eruption (4–15 ka BP) presents a S content of 1515649ppm and an estimated fO2 of NNOþ1 460 1. The more evolved MIs (from 2002–2003, 2006, 2008–2009 and 2013 eruptions) have S content lower than 500 ppm, and their Fe3þ/RFe ratios result in fO2 between NNO– 0 960 1 and NNOþ0 460 1. Redox conditions and S behaviour in Etnean magmas during degassing and fractional crystallization were modelled coupling MELTS code with our empirical DSfluid/melt model. Starting from an FS-type magma composition and upon decrease of T and P, fractional crystallization of olivine, clinopyroxene, spinel and plagioclase causes a significant fO2 decrease. The fO2 reduction, in turn, causes a decrease in sulphur solubility and an increase in DSfluid/melt, promoting S exsolution during magma ascent, which further enhances the reduction of fO2. For the evolved MIs of 2002–2013 eruptions, magma differentiation may therefore have played a crucial role in decreasing redox conditions and favouring efficient S degassing. Differently, during the unusual FS eruption, only limited melt evolution is observed and S exsolution seems to have been triggered by a major pressure decrease accompanied by H2O and CO2 exsolution during fast magmatic ascent.
    Description: Published
    Description: egaa095
    Description: 4V. Processi pre-eruttivi
    Description: JCR Journal
    Keywords: melt inclusions ; sulphur solubility experiments ; XANES ; Mt. Etna ; 04.08. Volcanology
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 13
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    Importance of earthquake rupture geometry on tsunami modelling: the Calabrian Arc subduction interface (Italy) case study (2020)
    Oxford University Press
    Details
    Publication Date: 2020-10-16
    Description: The behaviour of tsunami waves at any location depends on the local morphology of the coasts, the encountered bathymetric features, and the characteristics of the source. However, the importance of accurately modelling the geometric properties of the causative fault for simulations of seismically induced tsunamis is rarely addressed. In this work, we analyse the effects of using two different geometric models of the subduction interface of the Calabrian Arc (southern Italy, Ionian Sea) onto the simulated tsunamis: a detailed 3-D subduction interface obtained from the interpretation of a dense network of seismic reflection profiles, and a planar interface that roughly approximates the 3-D one. These models can be thought of as representing two end-members of the level of knowledge of fault geometry. We define three hypothetical earthquake ruptures of different magnitudes (Mw 7.5, 8.0, 8.5) on each geometry. The resulting tsunami impact is evaluated at the 50-m isobath in front of coastlines of the central and eastern Mediterranean. Our results show that the source geometry imprint is evident on the tsunami waveforms, as recorded at various distances and positions relative to the source. The absolute differences in maximum and minimum wave amplitudes locally exceed one metre, and the relative differences remain systematically above 20 per cent with peaks over 40 per cent. We also observe that tsunami energy directivity and focusing due to bathymetric waveguides take different paths depending on which fault is used. Although the differences increase with increasing earthquake magnitude, there is no simple rule to anticipate the different effects produced by these end-member models of the earthquake source. Our findings suggest that oversimplified source models may hinder our fundamental understanding of the tsunami impact and great care should be adopted when making simplistic assumptions regarding the appropriateness of the planar fault approximation in tsunami studies. We also remark that the geological and geophysical 3-D fault characterization remains a crucial and unavoidable step in tsunami hazard analyses.
    Description: Published
    Description: 1805–1819
    Description: 3T. Sorgente sismica
    Description: 6T. Studi di pericolosità sismica e da maremoto
    Description: JCR Journal
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 14
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    On the Heterogeneity of the Earthquake rupture (2021)
    Oxford University Press
    Details
    Publication Date: 2021-04-14
    Description: The scaling of earthquake parameters with seismic moment and its interpretation in terms of self- similarity is still debated in the literature. We address this question by examining a worldwide compilation of corner frequency-based and elastic rebound theory (ERT)-based fault slip, area and stress drop values for earthquakes ranging in magnitude from -0.7 to 7.8. We find that corner frequency estimates of slip (and stress drop) scale differently than those inferred from the ERT approach, where the latter deviates from the generally accepted constant stress drop behavior of so- called self-similar scaling models. We also find that average slips from finite-source models are consistent with corner frequency scaling, whereas peak slip values are more consistent with the ERT scaling. The different scaling of corner frequency- and ERT-based estimates of slip and stress drop with earthquake size is interpreted in terms of heterogeneity of the rupture process. ERT-based estimates of stress drop decrease with seismic moment suggesting a self-affine behavior. Despite the inferred heterogeneity at all scales, we do not observe a clear effect on the Brune stress drop scaling with earthquake size.
    Description: Published
    Description: 1771–1781
    Description: 2T. Deformazione crostale attiva
    Description: JCR Journal
    Keywords: Earthquake dynamics ; Earthquake source observations ; Dynamics and mechanics of faulting ; 04.06. Seismology
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 15
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    Back to the future: old methods for new estimation and test of the Gutenberg–Richter b-value for catalogues with variable completeness (2020)
    Oxford University Press
    Details
    Publication Date: 2020-11-11
    Description: This article has been accepted for publication in Geophysical Journal International ©: 2021 The Author(s) 2020. Published by Oxford University Press on behalf of the Royal Astronomical Society. All rights reserved.
    Description: In this short paper we show how to use the classical maximum likelihood estimation procedure for the b-value of the Gutenberg–Richter law for catalogues with different levels of completeness. With a simple correction, that is subtracting the relative completeness level to each magnitude, it becomes possible to use the classical approach. Moreover, this correction allows to adopt the testing procedures, initially made for catalogues with a single level of completeness, for catalogues with different levels of completeness too.
    Description: Published
    Description: 337–339
    Description: 6T. Studi di pericolosità sismica e da maremoto
    Description: JCR Journal
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 16
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    Good practices in PSHA: declustering, b-value estimation, foreshocks and aftershocks inclusion; a case study in Italy (2020)
    Oxford University Press
    Details
    Publication Date: 2020-12-21
    Description: This article has been accepted for publication in Geophysical Journal International. Published by Oxford University Press on behalf of the Royal Astronomical Society.
    Description: The classical procedure of the Probabilistic Seismic Hazard Analysis (PSHA) requires a Poissonian distribution of earthquakes. Seismic catalogs follow a Poisson distribution just after the application of a declustering algorithm that leaves only one earthquake for each seismic sequence (usually the stronger, i.e. the main shock). Removing earthquakes from the seismic catalogs leads to underestimation of the annual rates of the events and consequently associate with low seismic hazard as indicated by several studies. In this study, we aim investigating the performance of two declustering methods on the Italian instrumental catalog and the impact of declustering on estimation of the b-value and on the seismic hazard analysis. To this end, first the spatial variation in the seismicity rate was estimated from the declustered catalogs using the adaptive smoothed seismicity approach, considering small earthquakes (Mw≥3.0). We then corrected the seismicity rates using new approach that allows for counting all events in the complete seismic catalog by simply changing the magnitude frequency distribution. The impact of declustering on seismic hazard analysis is illustrated using PSHA maps in terms of peak ground acceleration (PGA) and spectral acceleration (SA) in 2 s, with 10% and 2% probability of exceedance in 50 years, for Italy. We observed that the hazard calculated from the declustered catalogs was always lower than the hazard computed using the complete catalog. These results are in agreement with previous results obtained in different parts of the world.
    Description: Published
    Description: 1174–1187
    Description: 6T. Studi di pericolosità sismica e da maremoto
    Description: JCR Journal
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 17
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    Crustal and uppermost mantle shear wave velocity structure beneath the Middle East from surface wave tomography (2021)
    Oxford University Press
    Details
    Publication Date: 2021-05-12
    Description: We have constructed a 3-D shear wave velocity (Vs) model for the crust and uppermost mantle beneath the Middle East using Rayleigh wave records obtained from ambient-noise cross-correlations and regional earthquakes. We combined one decade of data collected from 852 permanent and temporary broad-band stations in the region to calculate group-velocity dispersion curves. A compilation of 〉54 000 ray paths provides reliable group-velocity measurements for periods between 2 and 150 s. Path-averaged group velocities calculated at different periods were inverted for 2-D group-velocity maps. To overcome the problem of heterogeneous ray coverage, we used an adaptive grid parametrization for the group-velocity tomographic inversion. We then sample the period-dependent group-velocity field at each cell of a predefined grid to generate 1-D group-velocity dispersion curves, which are subsequently inverted for 1-D Vs models beneath each cell and combined to approximate the 3-D Vs structure of the area. The Vs model shows low velocities at shallow depths (5–10 km) beneath the Mesopotamian foredeep, South Caspian Basin, eastern Mediterranean and the Black Sea, in coincidence with deep sedimentary basins. Shallow high-velocity anomalies are observed in regions such as the Arabian Shield, Anatolian Plateau and Central Iran, which are dominated by widespread magmatic exposures. In the 10–20 km depth range, we find evidence for a band of high velocities (〉4.0 km s–1) along the southern Red Sea and Arabian Shield, indicating the presence of upper mantle rocks. Our 3-D velocity model exhibits high velocities in the depth range of 30–50 km beneath western Arabia, eastern Mediterranean, Central Iranian Block, South Caspian Basin and the Black Sea, possibly indicating a relatively thin crust. In contrast, the Zagros mountain range, the Sanandaj-Sirjan metamorphic zone in western central Iran, the easternmost Anatolian plateau and Lesser Caucasus are characterized by low velocities at these depths. Some of these anomalies may be related to thick crustal roots that support the high topography of these regions. In the upper mantle depth range, high-velocity anomalies are obtained beneath the Arabian Platform, southern Zagros, Persian Gulf and the eastern Mediterranean, in contrast to low velocities beneath the Red Sea, Arabian Shield, Afar depression, eastern Turkey and Lut Block in eastern Iran. Our Vs model may be used as a new reference crustal model for the Middle East in a broad range of future studies.
    Description: Published
    Description: 1349-1365
    Description: 1T. Struttura della Terra
    Description: JCR Journal
    Keywords: 04.01. Earth Interior ; 04.06. Seismology
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 18
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    Scenario analysis can guide aquaculture planning to meet sustainable future production goals (2021)
    Oxford University Press
    In:  EPIC3ICES Journal of Marine Science, Oxford University Press, pp. 1-11, ISSN: 1054-3139
    Details
    Publication Date: 2021-07-23
    Description: Marine aquaculture holds great promise for meeting increasing demand for healthy protein that is sustainably produced, but reaching necessary production levels will be challenging. The ecosystem approach to aquaculture is a framework for sustainable aquaculture development that prioritizes multiple-stakeholder participation and spatial planning. These types of approaches have been increasingly used to help guide sustainable, persistent, and equitable aquaculture planning, but most countries have difficulties in setting or meeting longer-term development goals. Scenario analysis (SA) for future planning uses similar approaches and can complement holistic methods, such as the ecosystem approach to aquaculture framework, by providing a temporal analogue to the spatially robust design. Here we define the SA approach to planning in aquaculture, outline how SA can benefit aquaculture planning, and review how this tool is already being used. We track the use of planning tools in the 20 International Council for the Exploration of the Sea member nations, with particular attention given to Norway’s development goals to 2050. We conclude that employing a combination of an ecosystem framework with scenario analyses may help identify the scale of development aquaculture goals over time, aid in evaluating the feasibility of the desired outcomes, and highlight potential social-ecological conflicts and trade-offs that may otherwise be overlooked.
    Repository Name: EPIC Alfred Wegener Institut
    Type: Article , isiRev
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  • 19
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    Eruptive activity on the western flank of Piton de la Fournaise (La Réunion Island, Indian Ocean): insights on magma transfer, storage and evolution at an oceanic volcanic island (2020)
    Oxford University Press
    Details
    Publication Date: 2020-06-17
    Description: Petrological and geochemical (major element, trace element, Sr–Nd isotope) data for recent (〈5 kyr old) basalts that sporadically erupt on the western flank of Piton de la Fournaise (PdF), one of the most active volcanoes on Earth, allow the tracking of magma transfer and evolution from mantle to crustal depths. In the western peripheral area of PdF we document the broadly synchronous eruptions of (1) primitive olivine and olivine–clinopyroxene transitional basalts with tholeiitic affinity 30 that are closely associated in space with (2) transitional olivine basalts with alkaline affinity, and (3) hybrid lavas, intermediate between the ‘alkaline’ and the ‘tholeiitic’ end-members. The composition of the latter overlaps with that of the lavas frequently erupted from the conduit system feeding the main summit cone. AlphaMELTS modelling, and fluid inclusion and clinopyroxene barometry, constrain the conditions of magma storage at 10–30 km, and the ascent of magma from the upper 35 mantle to the shallow crustal plumbing system. Variable degrees of mantle melting, together with minor source heterogeneity and contamination with cumulate-derived partial melts, contribute to the diversity of PdF magmas. However, all these processes do not represent the dominant factors that produce the large variability we found in major element composition. Indeed, the composition of basalts erupted from PdF peripheral centers is strongly controlled by polybaric olivine–clinopyr- 40 oxene fractionation at pressures higher than 3 kbar. Crystal textures and geochemical modelling suggest that fast magma ascent is critical to prevent clinopyroxene dissolution. Conversely, longlasting magma stagnation promotes pyroxene resorption and magma differentiation. ‘Central’ eruptions occurring close to the PdF summit cone emit variably more evolved melts, which result from olivine–clinopyroxene–plagioclase differentiation at intermediate–shallow pressure (〈3 kbar and in most cases 〈1 kbar). Deep and extensive magma mixing before injection into the crustal magma conduit system, located below the summit region, results in the apparent homogeneity of basalts erupted from the central area. As regards ‘peripheral’ eruptions, deep-seated stagnation of basaltic melts and differentiation at the mantle–crust transition zone (c. 4 kbar) produces a range of 5 magma compositions. We demonstrate that rapid magma ascent from deep-seated reservoirs can bypass the central plumbing system. The eruptions of these magmas both in the central area and on the densely populated flanks have major consequences in terms of volcanic hazard at PdF.
    Description: Published
    Description: 1717–1752
    Description: 2V. Struttura e sistema di alimentazione dei vulcani
    Description: JCR Journal
    Keywords: transitional basalts ; clinopyroxene crystallization and resorption ; mantle–crust underplating
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 20
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    Facilitated crystal handling using a simple device for evaporation reduction in microtiter plates (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-30
    Description: In the past two decades, most of the steps in a macromolecular crystallography experiment have undergone tremendous development with respect to speed, feasibility and increase of throughput. The part of the experimental workflow that is still a bottleneck, despite significant efforts, involves the manipulation and harvesting of the crystals for the diffraction experiment. Here, a novel low‐cost device is presented that functions as a cover for 96‐well crystallization plates. This device enables access to the individual experiments one at a time by its movable parts, while minimizing evaporation of all other experiments of the plate. In initial tests, drops of many typically used crystallization cocktails could be successfully protected for up to 6 h. Therefore, the manipulation and harvesting of crystals is straightforward for the experimenter, enabling significantly higher throughput. This is useful for many macromolecular crystallography experiments, especially multi‐crystal screening campaigns.
    Description: A simple and low‐cost device has been developed to minimize evaporation in microtiter plates for easy crystal handling and harvesting. image
    Keywords: 548 ; evaporation reduction ; crystal handling ; crystal harvesting ; crystallographic fragment screening
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  • 21
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    Cation distribution in Cu2ZnSnSe4, Cu2FeSnS4 and Cu2ZnSiSe4 by multiple‐edge anomalous diffraction (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-30
    Description: Multiple‐Edge Anomalous Diffraction (MEAD) has been applied to various quaternary sulfosalts belonging to the adamantine compound family in order to validate the distribution of copper, zinc and iron cations in the structure. Semiconductors from this group of materials are promising candidates for photovoltaic applications. Their properties strongly depend on point defects, in particular related to cation order–disorder. However, Cu+, Zn2+ and Fe2+ have very similar scattering factors and are all but indistinguishable in usual X‐ray diffraction experiments. Anomalous diffraction utilizes the dependency of the atomic scattering factors f′ and f′′ of the energy of the radiation, especially close to the element‐specific absorption edges. In the MEAD technique, individual Bragg peaks are tracked over an absorption edge. The intensity changes depending on the structure factor can be highly characteristic for Miller indices selected for a specific structural problem, but require very exact measurements. Beamline KMC‐2 at synchrotron BESSY II, Berlin, has been recently upgraded for this technique. Anomalous X‐ray powder diffraction and XAFS compliment the data. Application of this technique confirmed established cation distribution in Cu2ZnSnSe4 (CZTSe) and Cu2FeSnS4 (CFTS). In contrast to the literature, cation distribution in Cu2ZnSiSe4 (CZSiSe) is shown to adopt a highly ordered wurtz‐kesterite structure type.
    Description: Multiple‐Edge Anomalous Diffraction (MEAD) has been applied to various quaternary sulfosalts belonging to the adamantine compound family in order to validate the distribution of copper, zinc and iron cations in the structure. Application of this technique confirms established cation distribution in Cu2ZnSnSe4 (CZTSe) and Cu2FeSnS4 (CFTS), but in Cu2ZnSiSe4 (CZSiSe) the cation distribution is shown to adopt a highly ordered wurtz‐kesterite structure type in contrast to the literature. image
    Keywords: 548 ; synchrotron ; anomalous diffraction ; semiconductor ; MEAD
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  • 22
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    The copper(II)‐binding tripeptide GHK, a valuable crystallization and phasing tag for macromolecular crystallography (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: The growth of diffraction‐quality crystals and experimental phasing remain two of the main bottlenecks in protein crystallography. Here, the high‐affinity copper(II)‐binding tripeptide GHK was fused to the N‐terminus of a GFP variant and an MBP‐FG peptide fusion. The GHK tag promoted crystallization, with various residues (His, Asp, His/Pro) from symmetry molecules completing the copper(II) square‐pyramidal coordination sphere. Rapid structure determination by copper SAD phasing could be achieved, even at a very low Bijvoet ratio or after significant radiation damage. When collecting highly redundant data at a wavelength close to the copper absorption edge, residual S‐atom positions could also be located in log‐likelihood‐gradient maps and used to improve the phases. The GHK copper SAD method provides a convenient way of both crystallizing and phasing macromolecular structures, and will complement the current trend towards native sulfur SAD and MR‐SAD phasing.
    Description: A novel three‐residue tag containing the residues GHK that can be used to promote crystallization and in SAD phasing experiments using its tightly bound copper ion is described. image
    Keywords: 548 ; phasing ; crystallization ; GHK ; SAD
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  • 23
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    Determining paracrystallinity in mixed‐tacticity polyhydroxybutyrates (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-30
    Description: Recently, the authors reported on the development of crystallinity in mixed‐tacticity polyhydroxybutyrates. Comparable values reported in the literature vary depending on the manner of determination, the discrepancies being partially attributable to scattering from paracrystalline portions of the material. These portions can be qualified by peak profile fitting or quantified by allocation of scattered X‐ray intensities. However, the latter requires a good quality of the former, which in turn must additionally account for peak broadening inherent in the measurement setup, and due to limited crystallite sizes and the possible presence of microstrain. Since broadening due to microstrain and paracrystalline order both scale with scattering vector, they are easily confounded. In this work, a method to directionally discern these two influences on the peak shape in a Rietveld refinement is presented. Allocating intensities to amorphous, bulk and paracrystalline portions with changing tactic disturbance provided internal validations of the obtained directional numbers. In addition, the correlation between obtained thermal factors and Young's moduli, determined in earlier work, is discussed.
    Description: A method to robustly determine paracrystalline contents from Rietveld‐refined powder X‐ray data is presented and discussed for the example of mixed‐tacticity polyhydroxybutyrates. image
    Keywords: 548 ; polyhydroxybutyrates ; mixed tacticity ; paracrystallinity ; Rietveld refinement ; thermal factors
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  • 24
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    Concepts for nondestructive and depth‐resolved X‐ray residual stress analysis in the near‐surface region of nearly single crystalline materials with mosaic structure (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: Two evaluation concepts for nondestructive depth‐resolved X‐ray residual stress analysis in the near‐surface region of materials with cubic symmetry and nearly single crystalline structure are introduced by simulated examples. Both concepts are based on the same data acquisition strategy, which consists in the determination of lattice‐spacing depth profiles along the ⟨hkl⟩ poles by stepwise sample rotation around the scattering vector. Segmentation of these profiles parallel to the sample surface provides the lattice strain state as a function of depth. The first evaluation concept extends the crystallite group method developed for materials with pronounced crystallographic texture by the feature of depth resolution and can be applied to samples with arbitrary orientation. The second evaluation concept, which adapts the linear regression approach of the sin2ψ method for the case of single crystalline materials, is restricted to samples with (001) orientation. The influence of the strain‐free lattice parameter a0 on residual stress analysis using both evaluation concepts is discussed on the basis of explicitly derived relations.
    Description: Two data evaluation concepts are proposed for nondestructive and depth‐resolved X‐ray residual stress analysis by means of energy‐dispersive diffraction on materials featuring cubic symmetry and a nearly single crystalline structure. image
    Keywords: 548 ; residual stress ; X‐ray diffraction ; depth‐resolved analysis ; mosaic crystals
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  • 25
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    X‐ray dichroism in polyimide caused by non‐resonant scattering (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-30
    Description: Dichroism is one of the most important optical effects in both the visible and the X‐ray range. Besides absorption, scattering can also contribute to dichroism. This paper demonstrates that, based on the example of polyimide, materials can show tiny dichroism even far from electronic resonances due to scattering. Although the effect is small, it can lead to a measurable polarization change and might have influence on highly sensitive polarimetric experiments.
    Description: Aligned molecules, for example in polyimide foils, lead to small dichroism even far from resonances, which can be revealed by high‐precision X‐ray polarimetry. image
    Keywords: 548 ; polyimide ; polarization ; X‐ray polarimetry ; wide‐angle scattering ; X‐ray dichroism
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  • 26
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    Elastic stiffness coefficients of thiourea from thermal diffuse scattering (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: The complete elastic stiffness tensor of thiourea has been determined from thermal diffuse scattering (TDS) using high‐energy photons (100 keV). Comparison with earlier data confirms a very good agreement of the tensor coefficients. In contrast with established methods to obtain elastic stiffness coefficients (e.g. Brillouin spectroscopy, inelastic X‐ray or neutron scattering, ultrasound spectroscopy), their determination from TDS is faster, does not require large samples or intricate sample preparation, and is applicable to opaque crystals. Using high‐energy photons extends the applicability of the TDS‐based approach to organic compounds which would suffer from radiation damage at lower photon energies.
    Description: The elastic stiffness coefficients of thiourea are determined from thermal diffuse scattering. image
    Keywords: 548 ; thermal diffuse scattering ; elastic stiffness ; thiourea
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  • 27
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    Fast fitting of reflectivity data of growing thin films using neural networks (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-07-03
    Description: X‐ray reflectivity (XRR) is a powerful and popular scattering technique that can give valuable insight into the growth behavior of thin films. This study shows how a simple artificial neural network model can be used to determine the thickness, roughness and density of thin films of different organic semiconductors [diindenoperylene, copper(II) phthalocyanine and α‐sexithiophene] on silica from their XRR data with millisecond computation time and with minimal user input or a priori knowledge. For a large experimental data set of 372 XRR curves, it is shown that a simple fully connected model can provide good results with a mean absolute percentage error of 8–18% when compared with the results obtained by a genetic least mean squares fit using the classical Parratt formalism. Furthermore, current drawbacks and prospects for improvement are discussed.
    Description: Artificial neural networks trained with simulated data are shown to correctly and quickly determine film parameters from experimental X‐ray reflectivity curves.
    Keywords: 548 ; X‐ray reflectivity ; machine learning ; organic semi‐conductors ; neural networks
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  • 28
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    Numerically stable form factor of any polygon and polyhedron (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-05
    Description: Coordinate‐free expressions for the form factors of arbitrary polygons and polyhedra are derived using the divergence theorem and Stokes's theorem. Apparent singularities, all removable, are discussed in detail. Cancellation near the singularities causes a loss of precision that can be avoided by using series expansions. An important application domain is small‐angle scattering by nanocrystals.
    Description: Coordinate‐free expressions for the form factors of arbitrary polygons and polyhedra are derived using the divergence theorem and Stokes's theorem. Series expansions are used to ensure numeric precision close to apparent singularities. image
    Keywords: 548 ; form factors ; polyhedra ; Fourier shape transform
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  • 29
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    ROBL‐II at ESRF: a synchrotron toolbox for actinide research (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-30
    Description: ROBL‐II provides four different experimental stations to investigate actinide and other alpha‐ and beta‐emitting radionuclides at the new EBS storage ring of ESRF within an energy range of 3 to 35 keV. The XAFS station consists of a highly automatized, high sample throughput installation in a glovebox, to measure EXAFS and conventional XANES of samples routinely at temperatures down to 10 K, and with a detection limit in the sub‐p.p.m. range. The XES station with its five bent‐crystal analyzer, Johann‐type setup with Rowland circles of 1.0 and 0.5 m radii provides high‐energy resolution fluorescence detection (HERFD) for XANES, XES, and RIXS measurements, covering both actinide L and M edges together with other elements accessible in the 3 to 20 keV energy range. The six‐circle heavy duty goniometer of XRD‐1 is equipped for both high‐resolution powder diffraction as well as surface‐sensitive CTR and RAXR techniques. Single crystal diffraction, powder diffraction with high temporal resolution, as well as X‐ray tomography experiments can be performed at a Pilatus 2M detector stage (XRD‐2). Elaborate radioprotection features enable a safe and easy exchange of samples between the four different stations to allow the combination of several methods for an unprecedented level of information on radioactive samples for both fundamental and applied actinide and environmental research.
    Description: ROBL‐II at ESRF provides four experimental stations to investigate actinides with X‐ray absorption and emission spectroscopy, and with surface, high‐resolution powder, and single‐crystal X‐ray diffractometry.
    Keywords: 549 ; actinides ; EXAFS ; XANES ; HERFD‐XANES ; XAS ; XES ; RIXS ; XRD ; CTR ; RAXR ; surface diffraction
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  • 30
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    ATSAS 3.0: expanded functionality and new tools for small‐angle scattering data analysis (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-30
    Description: The ATSAS software suite encompasses a number of programs for the processing, visualization, analysis and modelling of small‐angle scattering data, with a focus on the data measured from biological macromolecules. Here, new developments in the ATSAS 3.0 package are described. They include IMSIM, for simulating isotropic 2D scattering patterns; IMOP, to perform operations on 2D images and masks; DATRESAMPLE, a method for variance estimation of structural invariants through parametric resampling; DATFT, which computes the pair distance distribution function by a direct Fourier transform of the scattering data; PDDFFIT, to compute the scattering data from a pair distance distribution function, allowing comparison with the experimental data; a new module in DATMW for Bayesian consensus‐based concentration‐independent molecular weight estimation; DATMIF, an ab initio shape analysis method that optimizes the search model directly against the scattering data; DAMEMB, an application to set up the initial search volume for multiphase modelling of membrane proteins; ELLLIP, to perform quasi‐atomistic modelling of liposomes with elliptical shapes; NMATOR, which models conformational changes in nucleic acid structures through normal mode analysis in torsion angle space; DAMMIX, which reconstructs the shape of an unknown intermediate in an evolving system; and LIPMIX and BILMIX, for modelling multilamellar and asymmetric lipid vesicles, respectively. In addition, technical updates were deployed to facilitate maintainability of the package, which include porting the PRIMUS graphical interface to Qt5, updating SASpy – a PyMOL plugin to run a subset of ATSAS tools – to be both Python 2 and 3 compatible, and adding utilities to facilitate mmCIF compatibility in future ATSAS releases. All these features are implemented in ATSAS 3.0, freely available for academic users at https://www.embl‐hamburg.de/biosaxs/software.html.
    Description: ATSAS is a comprehensive software suite for the processing, visualization, analysis and modelling of small‐angle scattering data. This article describes developments in the ATSAS 3.0 release, including new programs for data simulation and for the structural modelling of lipids, nucleic acids and polydisperse systems. image
    Keywords: 548 ; small‐angle scattering ; data analysis ; biological macromolecules ; structural modelling ; ATSAS
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    XGANDALF – extended gradient descent algorithm for lattice finding (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: Serial crystallography records still diffraction patterns from single, randomly oriented crystals, then merges data from hundreds or thousands of them to form a complete data set. To process the data, the diffraction patterns must first be indexed, equivalent to determining the orientation of each crystal. A novel automatic indexing algorithm is presented, which in tests usually gives significantly higher indexing rates than alternative programs currently available for this task. The algorithm does not require prior knowledge of the lattice parameters but can make use of that information if provided, and also allows indexing of diffraction patterns generated by several crystals in the beam. Cases with a small number of Bragg spots per pattern appear to particularly benefit from the new approach. The algorithm has been implemented and optimized for fast execution, making it suitable for real‐time feedback during serial crystallography experiments. It is implemented in an open‐source C++ library and distributed under the LGPLv3 licence. An interface to it has been added to the CrystFEL software suite.
    Description: A description and evaluation are given of XGANDALF, extended gradient descent algorithm for lattice finding, an algorithm developed for fast and accurate indexing of snapshot diffraction patterns. image
    Keywords: 548 ; indexing ; XGANDALF ; CrystFEL ; multiple lattices ; serial crystallography
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    pinkIndexer – a universal indexer for pink‐beam X‐ray and electron diffraction snapshots (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: A crystallographic indexing algorithm, pinkIndexer, is presented for the analysis of snapshot diffraction patterns. It can be used in a variety of contexts including measurements made with a monochromatic radiation source, a polychromatic source or with radiation of very short wavelength. As such, the algorithm is particularly suited to automated data processing for two emerging measurement techniques for macromolecular structure determination: serial pink‐beam X‐ray crystallography and serial electron crystallography, which until now lacked reliable programs for analyzing many individual diffraction patterns from crystals of uncorrelated orientation. The algorithm requires approximate knowledge of the unit‐cell parameters of the crystal, but not the wavelengths associated with each Bragg spot. The use of pinkIndexer is demonstrated by obtaining 1005 lattices from a published pink‐beam serial crystallography data set that had previously yielded 140 indexed lattices. Additionally, in tests on experimental serial crystallography diffraction data recorded with quasi‐monochromatic X‐rays and with electrons the algorithm indexed more patterns than other programs tested.
    Description: pinkIndexer, an algorithm developed for indexing of snapshot diffraction patterns recorded with pink‐beam X‐rays, monochromatic X‐rays and electrons, is described and its use evaluated. image
    Keywords: 548 ; indexing ; pinkIndexer ; CrystFEL ; pink X‐ray beam ; serial electron diffraction
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    Crystal structure of human CRM1, covalently modified by 2‐mercaptoethanol on Cys528, in complex with RanGTP (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-17
    Description: CRM1 is a nuclear export receptor that has been intensively targeted over the last decade for the development of antitumor and antiviral drugs. Structural analysis of several inhibitor compounds bound to CRM1 revealed that their mechanism of action relies on the covalent modification of a critical cysteine residue (Cys528 in the human receptor) located in the nuclear export signal‐binding cleft. This study presents the crystal structure of human CRM1, covalently modified by 2‐mercaptoethanol on Cys528, in complex with RanGTP at 2.58 Å resolution. The results demonstrate that buffer components can interfere with the characterization of cysteine‐dependent inhibitor compounds.
    Description: The covalent modification of human CRM1 by 2‐mercaptoethanol interferes with the characterization of cysteine‐dependent inhibitor compounds. image
    Keywords: 548 ; nuclear export ; cancer ; exportin 1 ; cysteine modification
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  • 34
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    Staircase array of inclined refractive multi‐lenses for large field of view pixel super‐resolution scanning transmission hard X‐ray microscopy (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-26
    Description: Owing to the development of X‐ray focusing optics during the past decades, synchrotron‐based X‐ray microscopy techniques allow the study of specimens with unprecedented spatial resolution, down to 10 nm, using soft and medium X‐ray photon energies, though at the expense of the field of view (FOV). One of the approaches to increase the FOV to square millimetres is raster‐scanning of the specimen using a single nanoprobe; however, this results in a long data acquisition time. This work employs an array of inclined biconcave parabolic refractive multi‐lenses (RMLs), fabricated by deep X‐ray lithography and electroplating to generate a large number of long X‐ray foci. Since the FOV is limited by the pattern height if a single RML is used by impinging X‐rays parallel to the substrate, many RMLs at regular intervals in the orthogonal direction were fabricated by tilted exposure. By inclining the substrate correspondingly to the tilted exposure, 378000 X‐ray line foci were generated with a length in the centimetre range and constant intervals in the sub‐micrometre range. The capability of this new X‐ray focusing device was first confirmed using ray‐tracing simulations and then using synchrotron radiation at BL20B2 of SPring‐8, Japan. Taking account of the fact that the refractive lens is effective for focusing high‐energy X‐rays, the experiment was performed with 35 keV X‐rays. Next, by scanning a specimen through the line foci, this device was used to perform large FOV pixel super‐resolution scanning transmission hard X‐ray microscopy (PSR‐STHXM) with a 780 ± 40 nm spatial resolution within an FOV of 1.64 cm × 1.64 cm (limited by the detector area) and a total scanning time of 4 min. Biomedical implant abutments fabricated via selective laser melting using Ti–6Al–4V medical alloy were measured by PSR‐STHXM, suggesting its unique potential for studying extended and thick specimens. Although the super‐resolution function was realized in one dimension in this study, it can be expanded to two dimensions by aligning a pair of presented devices orthogonally.
    Description: A new X‐ray focusing device generates hundreds of thousands of line foci, periodically spaced in the sub‐micrometre range, with centimetre length. It enables to achieve large FOV pixel super‐resolution scanning transmission hard X‐ray microscopy. image
    Keywords: 502.82 ; inclined refractive X‐ray multi‐lens array ; pixel super‐resolution ; scanning transmission hard X‐ray microscopy ; deep X‐ray lithography and electroplating
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    A new concept for temporal gating of synchrotron X‐ray pulses (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-07-02
    Description: A new concept for temporal gating of synchrotron X‐ray pulses based on laser‐induced thermal transient gratings is presented. First experimental tests of the concept yield a diffraction efficiency of 0.18%; however, the calculations indicate a theoretical efficiency and contrast of 〉30% and 10−5, respectively. The full efficiency of the pulse picker has not been reached yet due to a long‐range thermal deformation of the sample after absorption of the excitation laser. This method can be implemented in a broad spectral range (100 eV to 20 keV) and is only minimally invasive to an existing setup.
    Description: A new concept for temporal gating of synchrotron X‐ray pulses based on laser‐induced thermal transient gratings is presented.
    Keywords: 548 ; synchrotron ; time‐resolved ; thermal deformation ; transient grating ; pulse picking
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  • 36
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    The time‐resolved hard X‐ray diffraction endstation KMC‐3 XPP at BESSY II (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-06
    Description: The time‐resolved hard X‐ray diffraction endstation KMC‐3 XPP for optical pump/X‐ray probe experiments at the electron storage ring BESSY II is dedicated to investigating the structural response of thin film samples and heterostructures after their excitation with ultrashort laser pulses and/or electric field pulses. It enables experiments with access to symmetric and asymmetric Bragg reflections via a four‐circle diffractometer and it is possible to keep the sample in high vacuum and vary the sample temperature between ∼15 K and 350 K. The femtosecond laser system permanently installed at the beamline allows for optical excitation of the sample at 1028 nm. A non‐linear optical setup enables the sample excitation also at 514 nm and 343 nm. A time‐resolution of 17 ps is achieved with the `low‐α' operation mode of the storage ring and an electronic variation of the delay between optical pump and hard X‐ray probe pulse conveniently accesses picosecond to microsecond timescales. Direct time‐resolved detection of the diffracted hard X‐ray synchrotron pulses use a gated area pixel detector or a fast point detector in single photon counting mode. The range of experiments that are reliably conducted at the endstation and that detect structural dynamics of samples excited by laser pulses or electric fields are presented.
    Description: The KMC‐3 XPP endstation of the synchrotron BESSY II is dedicated to time‐resolved studies of structural dynamics of matter upon optical and/or electrical excitation using hard X‐ray diffraction with an accessible time range from 17 ps to several microseconds. image
    Keywords: 548 ; beamline instrumentation ; time‐resolved X‐ray diffraction ; optical excitation ; thermal transport ; ferroelectric switching
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    Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: The crystal structures of sodium ethoxide (sodium ethanolate, NaOEt), sodium n‐propoxide (sodium n‐propanolate, NaOnPr), sodium n‐butoxide (sodium n‐butanolate, NaOnBu) and sodium n‐pentoxide (sodium n‐amylate, NaOnAm) were determined from powder X‐ray diffraction data. NaOEt crystallizes in space group P421m, with Z = 2, and the other alkoxides crystallize in P4/nmm, with Z = 2. To resolve space‐group ambiguities, a Bärnighausen tree was set up, and Rietveld refinements were performed with different models. In all structures, the Na and O atoms form a quadratic net, with the alkyl groups pointing outwards on both sides (anti‐PbO type). The alkyl groups are disordered. The disorder becomes even more pronounced with increasing chain length. Recrystallization from the corresponding alcohols yielded four sodium alkoxide solvates: sodium ethoxide ethanol disolvate (NaOEt·2EtOH), sodium n‐propoxide n‐propanol disolvate (NaOnPr·2nPrOH), sodium isopropoxide isopropanol pentasolvate (NaOiPr·5iPrOH) and sodium tert‐amylate tert‐amyl alcohol monosolvate (NaOtAm·tAmOH, tAm = 2‐methyl‐2‐butyl). Their crystal structures were determined by single‐crystal X‐ray diffraction. All these solvates form chain structures consisting of Na+, –O− and –OH groups, encased by alkyl groups. The hydrogen‐bond networks diverge widely among the solvate structures. The hydrogen‐bond topology of the iPrOH network in NaOiPr·5iPrOH shows branched hydrogen bonds and differs considerably from the networks in pure crystalline iPrOH.
    Description: The crystal structures of NaOEt, NaOPr, NaOBu and NaOAm (Am = amyl = pentyl) were determined from powder data. These compounds crystallize in an anti‐PbO structure in the space groups P21m and P4/nmm. Additionally, solvates with the composition NaOEt·2EtOH, NaOPr·2PrOH, NaOiPr·5iPrOH and NaOtAm·tAmOH were synthesized, and their structures were determined from single crystals. They form interesting chain structures of different compositions and topologies. image
    Keywords: 548 ; sodium alkoxide ; powder data ; solvate ; isopropanol ; Bärnighausen tree ; PXRD
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  • 38
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    Small‐angle X‐ray scattering from GaN nanowires on Si(111): facet truncation rods, facet roughness and Porod's law (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: Small‐angle X‐ray scattering from GaN nanowires grown on Si(111) is measured in the grazing‐incidence geometry and modelled by means of a Monte Carlo simulation that takes into account the orientational distribution of the faceted nanowires and the roughness of their side facets. It is found that the scattering intensity at large wavevectors does not follow Porod's law I(q) ∝ q−4. The intensity depends on the orientation of the side facets with respect to the incident X‐ray beam. It is maximum when the scattering vector is directed along a facet normal, reminiscent of surface truncation rod scattering. At large wavevectors q, the scattering intensity is reduced by surface roughness. A root‐mean‐square roughness of 0.9 nm, which is the height of just 3–4 atomic steps per micrometre‐long facet, already gives rise to a strong intensity reduction.
    Description: The intensity of small‐angle X‐ray scattering from GaN nanowires on Si(111) depends on the orientation of the side facets with respect to the incident beam. This reminiscence of truncation rod scattering gives rise to a deviation from Porod's law. A roughness of just 3–4 atomic steps per micrometre‐long side facet notably changes the intensity curves. image
    Keywords: 548 ; nanowires ; Porod's law ; facet truncation rods ; small‐angle X‐ray scattering ; SAXS ; grazing‐incidence small‐angle X‐ray scattering ; GISAXS
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    The accuracy of protein models automatically built into cryo‐EM maps with ARP/wARP (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-28
    Description: Recent developments in cryogenic electron microscopy (cryo‐EM) have enabled structural studies of large macromolecular complexes at resolutions previously only attainable using macromolecular crystallography. Although a number of methods can already assist in de novo building of models into high‐resolution cryo‐EM maps, automated and reliable map interpretation remains a challenge. Presented here is a systematic study of the accuracy of models built into cryo‐EM maps using ARP/wARP. It is demonstrated that the local resolution is a good indicator of map interpretability, and for the majority of the test cases ARP/wARP correctly builds 90% of main‐chain fragments in regions where the local resolution is 4.0 Å or better. It is also demonstrated that the coordinate accuracy for models built into cryo‐EM maps is comparable to that of X‐ray crystallographic models at similar local cryo‐EM and crystallographic resolutions. The model accuracy also correlates with the refined atomic displacement parameters.
    Keywords: 548 ; ARP/wARP ; model building ; cryo‐EM ; model accuracy ; sequence assignment
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    Synthesis, crystal structure and structure–property relations of strontium orthocarbonate, Sr2CO4 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-06-05
    Description: Carbonates containing CO4 groups as building blocks have recently been discovered. A new orthocarbonate, Sr2CO4 is synthesized at 92 GPa and at a temperature of 2500 K. Its crystal structure was determined by in situ synchrotron single‐crystal X‐ray diffraction, selecting a grain from a polycrystalline sample. Strontium orthocarbonate crystallizes in the orthorhombic crystal system (space group Pnma) with CO4, SrO9 and SrO11 polyhedra as the main building blocks. It is isostructural to Ca2CO4. DFT calculations reproduce the experimental findings very well and have, therefore, been used to predict the equation of state, Raman and IR spectra, and to assist in the discussion of bonding in this compound.
    Description: A new orthocarbonate, Sr2CO4, was synthesized under extreme pressure and temperature conditions of 92 GPa and 2500 K, respectively. The crystal structure of the compound s fully characterized in situ by synchrotron single‐crystal X‐ray diffraction and DFT calculations were employed to provide insight into its equation of state, Raman and IR spectra, and bonding. image
    Keywords: 548 ; orthocarbonates ; crystal structure ; single‐crystal X‐ray diffraction ; high pressure ; Sr2CO4
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    Anomalous SAXS at P12 beamline EMBL Hamburg: instrumentation and applications (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-06-28
    Description: Small‐angle X‐ray scattering (SAXS) is an established method for studying nanostructured systems and in particular biological macromolecules in solution. To obtain element‐specific information about the sample, anomalous SAXS (ASAXS) exploits changes of the scattering properties of selected atoms when the energy of the incident X‐rays is close to the binding energy of their electrons. While ASAXS is widely applied to condensed matter and inorganic systems, its use for biological macromolecules is challenging because of the weak anomalous effect. Biological objects are often only available in small quantities and are prone to radiation damage, which makes biological ASAXS measurements very challenging. The BioSAXS beamline P12 operated by the European Molecular Biology Laboratory (EMBL) at the PETRA III storage ring (DESY, Hamburg) is dedicated to studies of weakly scattering objects. Here, recent developments at P12 allowing for ASAXS measurements are presented. The beamline control, data acquisition and data reduction pipeline of the beamline were adapted to conduct ASAXS experiments. Modelling tools were developed to compute ASAXS patterns from atomic models, which can be used to analyze the data and to help designing appropriate data collection strategies. These developments are illustrated with ASAXS experiments on different model systems performed at the P12 beamline.
    Keywords: 548 ; ASAXS ; biological SAXS ; metalloproteins ; gold nanoparticles ; anomalous scattering ; beamline development
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    Symmetry relations in wurtzite nitrides and oxide nitrides and the curious case of Pmc21 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-27
    Description: Binary III–V nitrides such as AlN, GaN and InN in the wurtzite‐type structure have long been considered as potent semiconducting materials because of their optoelectronic properties, amongst others. With rising concerns over the utilization of scarce elements, a replacement of the trivalent cations by others in ternary and multinary nitrides has led to the development of different variants of nitrides and oxide nitrides crystallizing in lower‐symmetry variants of wurtzite. This work presents the symmetry relationships between these structural types specific to nitrides and oxide nitrides and updates some prior work on this matter. The non‐existence of compounds crystallizing in Pmc21, formally the highest subgroup of the wurtzite type fulfilling Pauling's rules for 1:1:2 stoichiometries, has been puzzling scientists for a while; a rationalization is given, from a crystallographic basis, of why this space group is unlikely to be adopted.
    Keywords: 548 ; group–subgroup relationships ; nitride materials ; wurtzite type
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    Comparison and evaluation of pair distribution functions, using a similarity measure based on cross‐correlation functions (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-20
    Description: An approach for the comparison of pair distribution functions (PDFs) has been developed using a similarity measure based on cross‐correlation functions. The PDF is very sensitive to changes in the local structure, i.e. small deviations in the structure can cause large signal shifts and significant discrepancies between the PDFs. Therefore, a comparison based on pointwise differences (e.g. R values and difference curves) may lead to the assumption that the investigated PDFs as well as the corresponding structural models are not in agreement at all, whereas a careful visual inspection of the investigated structural models and corresponding PDFs may reveal a relatively good match. To quantify the agreement of different PDFs for those cases an alternative approach is introduced: the similarity measure based on cross‐correlation functions. In this paper, the power of this application of the similarity measure to the analysis of PDFs is highlighted. The similarity measure is compared with the classical Rwp values as representative of the comparison based on pointwise differences as well as with the Pearson product‐moment correlation coefficient, using polymorph IV of barbituric acid as an example.
    Description: A novel approach to the quantification of the agreement between pair distribution functions by a similarity measure based on cross‐correlation functions is introduced and evaluated. image
    Keywords: 548 ; pair distribution functions ; similarity measures ; total scattering techniques ; cross‐correlation functions ; R values
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    Novel experimental setup for megahertz X‐ray diffraction in a diamond anvil cell at the High Energy Density (HED) instrument of the European X‐ray Free‐Electron Laser (EuXFEL) (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-26
    Description: The high‐precision X‐ray diffraction setup for work with diamond anvil cells (DACs) in interaction chamber 2 (IC2) of the High Energy Density instrument of the European X‐ray Free‐Electron Laser is described. This includes beamline optics, sample positioning and detector systems located in the multipurpose vacuum chamber. Concepts for pump–probe X‐ray diffraction experiments in the DAC are described and their implementation demonstrated during the First User Community Assisted Commissioning experiment. X‐ray heating and diffraction of Bi under pressure, obtained using 20 fs X‐ray pulses at 17.8 keV and 2.2 MHz repetition, is illustrated through splitting of diffraction peaks, and interpreted employing finite element modeling of the sample chamber in the DAC.
    Description: The high‐precision X‐ray diffraction (XRD) setup for work with diamond anvil cells (DACs) in Interaction Chamber 2 of the High Energy Density (HED) instrument of the European X‐ray Free‐Electron Laser is described. image
    Keywords: 548 ; diamond anvil cells ; X‐ray free‐electron lasers ; high‐precision X‐ray diffraction ; finite element modeling
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    The anisotropy in the optical constants of quartz crystals for soft X‐rays (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-26
    Description: The refractive index of a y‐cut SiO2 crystal surface is reconstructed from orientation‐dependent soft X‐ray reflectometry measurements in the energy range from 45 to 620 eV. Owing to the anisotropy of the crystal structure in the (100) and (001) directions, a significant deviation of the measured reflectance at the Si L2,3 and O K absorption edges is observed. The anisotropy in the optical constants reconstructed from these data is also confirmed by ab initio Bethe–Salpeter equation calculations for the O K edge. This new experimental data set expands the existing literature data for quartz crystal optical constants significantly, particularly in the near‐edge regions.
    Description: The refractive index of a y‐cut SiO2 crystal surface is reconstructed from polarization‐dependent soft X‐ray reflectometry measurements in the energy range from 45 to 620 eV. The reconstructed anisotropy in the optical constants is also confirmed by ab initio Bethe–Salpeter equation calculations of the O K edge. image
    Keywords: 548 ; optical constants ; quartz ; anisotropy ; soft X‐ray reflectometry
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    Unravelling the crystal structure of Nd5.8WO12−δ and Nd5.7W0.75Mo0.25O12−δ mixed ionic electronic conductors (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-07-05
    Description: Mixed ionic electronic conducting ceramics Nd6−yWO12−δ (δ is the oxygen deficiency) provide excellent stability in harsh environments containing strongly reactive gases such as CO2, CO, H2, H2O or H2S. Due to this chemical stability, they are promising and cost‐efficient candidate materials for gas separation, catalytic membrane reactors and protonic ceramic fuel cell technologies. As in La6−yWO12−δ, the ionic/electronic transport mechanism in Nd6−yWO12−δ is expected to be largely controlled by the crystal structure, the conclusive determination of which is still lacking. This work presents a crystallographic study of Nd5.8WO12−δ and molybdenum‐substituted Nd5.7W0.75Mo0.25O12−δ prepared by the citrate complexation route. High‐resolution synchrotron and neutron powder diffraction data were used in combined Rietveld refinements to unravel the crystal structure of Nd5.8WO12−δ and Nd5.7W0.75Mo0.25O12−δ. Both investigated samples crystallize in a defect fluorite crystal structure with space group Fm3m and doubled unit‐cell parameter due to cation ordering. Mo replaces W at both Wyckoff sites 4a and 48h and is evenly distributed, in contrast with La6−yWO12−δ. X‐ray absorption spectroscopy as a function of partial pressure pO2 in the near‐edge regions excludes oxidation state changes of Nd (Nd3+) and W (W6+) in reducing conditions: the enhanced hydrogen permeation, i.e. ambipolar conduction, observed in Mo‐substituted Nd6−yWO12−δ is therefore explained by the higher Mo reducibility and the creation of additional – disordered – oxygen vacancies.
    Description: The crystal structures of non‐substituted and Mo‐substituted neodymium tungstates are described in detail through neutron diffraction and high‐resolution X‐ray diffraction. Combined X‐ray and neutron diffraction refinements and electron probe micro‐analysis were employed to locate Mo atoms in the crystal structure of Nd6−yW1−zMozO12−δ (z = 0, 0.25), while X‐ray absorption spectroscopy in the near‐edge regions confirmed no changes in the oxidation states of Nd and W.
    Keywords: 548 ; powder diffraction ; mixed conductors ; X‐ray absorption spectroscopy (XAS) ; Nd6−yWO12−δ
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  • 47
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    High‐temperature treatments of niobium under high vacuum, dilute air‐ and nitrogen‐atmospheres as investigated by in situ X‐ray absorption spectroscopy (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-30
    Description: Niobium metal foils were heat‐treated at 900°C under different conditions and in situ investigated with time‐resolved X‐ray absorption fine‐structure (EXAFS and XANES) measurements. The present study aims to mimic the conditions usually applied for heat treatments of Nb materials used for superconducting radiofrequency cavities, in order to better understand the evolving processes during vacuum annealing as well as for heat treatments in controlled dilute gases. Annealing in vacuum in a commercially available cell showed a substantial amount of oxidation, so that a designated new cell was designed and realized, allowing treatments under clean high‐vacuum conditions as well as under well controllable gas atmospheres. The experiments performed under vacuum demonstrated that the original structure of the Nb foils is preserved, while a detailed evaluation of the X‐ray absorption fine‐structure data acquired during treatments in dilute air atmospheres (10−5 mbar to 10−3 mbar) revealed a linear oxidation with the time of the treatment, and an oxidation rate proportional to the oxygen (air) pressure. The structure of the oxide appears to be very similar to that of polycrystalline NbO. The cell also permits controlled exposures to other reactive gases at elevated temperatures; here the Nb foils were exposed to dilute nitrogen atmospheres after a pre‐conditioning of the studied Nb material for one hour under high‐vacuum conditions, in order to imitate typical conditions used for nitrogen doping of cavity materials. Clear structural changes induced by the N2 exposure were found; however, no evidence for the formation of niobium nitride could be derived from the EXAFS and XANES experiments. The presented results establish the feasibility to study the structural changes of the Nb materials in situ during heat treatments in reactive gases with temporal resolution, which are important to better understand the underlaying mechanisms and the dynamics of phase formation during those heat treatments in more detail.
    Keywords: 548 ; in situ EXAFS ; high temperature ; time‐resolved EXAFS ; niobium
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    Pressure‐induced Pb–Pb bonding and phase transition in Pb2SnO4 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: High‐pressure single‐crystal to 20 GPa and powder diffraction measurements to 50 GPa, show that the structure of Pb2SnO4 strongly distorts on compression with an elongation of one axis. A structural phase transition occurs between 10 GPa and 12 GPa, with a change of space group from Pbam to Pnam. The resistivity decreases by more than six orders of magnitude when pressure is increased from ambient conditions to 50 GPa. This insulator‐to‐semiconductor transition is accompanied by a reversible appearance change from transparent to opaque. Density functional theory‐based calculations show that at ambient conditions the channels in the structure host the stereochemically‐active Pb 6s2 lone electron pairs. On compression the lone electron pairs form bonds between Pb2+ ions. Also provided is an assignment of irreducible representations to the experimentally observed Raman bands.
    Description: The structure of Pb2SnO4 is found to strongly distort on compression and a structural phase transition with a change of space group from Pbam to Pnam occurs at ∼11 GPa. Our complementary DFT‐based calculations show that at ambient conditions, the channels in the structure host the stereochemically active Pb 6s2 lone electron pairs which form bonds between the Pb2+ ions with increasing pressure. image
    Keywords: 548 ; lead stannate (Pb2SnO4) ; density functional theory ; high‐pressure X‐ray diffraction ; pressure‐induced phase transition ; insulator–semiconductor transition
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    A discussion on `Domain formation and phase transitions in the wurtzite‐based heterovalent ternaries: a Landau theory analysis' (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-05
    Description: Heterovalent ternary nitrides are considered one of the promising classes of materials for photovoltaics, combining attractive physical properties with low toxicity and element abundance. One of the front‐runner systems under consideration is ZnSnN2. Although it is nominally a ternary compound, no clear crystallographic evidence for cation ordering has been observed so far. An attempt to elucidate this discrepancy [Quayle (2020). Acta Cryst. A76, 410–420] was the trigger for an intensive discussion between the authors, and an agreement was reached to elaborate on some points in order to set things in perspective. Rather than using a conventional comment–answer scheme, this is published in the form of a joint discussion to celebrate constructive criticism and collegiality.
    Description: A scientific exchange on an earlier paper [Quayle (2020). Acta Cryst. A76, 410–420] has led to the clarification of some of the points. image
    Keywords: 548 ; group–subgroup relationships ; nitride materials ; wurtzite type
    Type: article
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    X‐SPEC: a 70 eV to 15 keV undulator beamline for X‐ray and electron spectroscopies (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-26
    Description: X‐SPEC is a high‐flux spectroscopy beamline at the KIT (Karlsruhe Institute of Technology) Synchrotron for electron and X‐ray spectroscopy featuring a wide photon energy range. The beamline is equipped with a permanent magnet undulator with two magnetic structures of different period lengths, a focusing variable‐line‐space plane‐grating monochromator, a double‐crystal monochromator and three Kirkpatrick–Baez mirror pairs. By selectively moving these elements in or out of the beam, X‐SPEC is capable of covering an energy range from 70 eV up to 15 keV. The flux of the beamline is maximized by optimizing the magnetic design of the undulator, minimizing the number of optical elements and optimizing their parameters. The beam can be focused into two experimental stations while maintaining the same spot position throughout the entire energy range. The first experimental station is optimized for measuring solid samples under ultra‐high‐vacuum conditions, while the second experimental station allows in situ and operando studies under ambient conditions. Measurement techniques include X‐ray absorption spectroscopy (XAS), extended X‐ray absorption fine structure (EXAFS), photoelectron spectroscopy (PES) and hard X‐ray PES (HAXPES), as well as X‐ray emission spectroscopy (XES) and resonant inelastic X‐ray scattering (RIXS).
    Description: X‐SPEC is a high‐flux undulator beamline for electron and X‐ray spectroscopy with an energy range from 70 eV to 15 keV. It offers X‐ray absorption spectroscopy (XAS), extended X‐ray absorption fine structure (EXAFS), photoelectron spectroscopy (PES) and hard X‐ray PES (HAXPES), as well as X‐ray emission spectroscopy (XES) and resonant inelastic X‐ray scattering (RIXS) for in vacuo, in situ and operando sample environments. image
    Keywords: 548 ; undulator beamline ; soft X‐ray ; tender X‐ray ; hard X‐ray ; in situ ; operando ; HAXPES ; RIXS ; XAS ; XES
    Type: article
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    Structure determination of organic compounds by a fit to the pair distribution function from scratch without prior indexing (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-26
    Description: A method for the ab initio crystal structure determination of organic compounds by a fit to the pair distribution function (PDF), without prior knowledge of lattice parameters and space group, has been developed. The method is called `PDF‐Global‐Fit' and is implemented by extension of the program FIDEL (fit with deviating lattice parameters). The structure solution is based on a global optimization approach starting from random structural models in selected space groups. No prior indexing of the powder data is needed. The new method requires only the molecular geometry and a carefully determined PDF. The generated random structures are compared with the experimental PDF and ranked by a similarity measure based on cross‐correlation functions. The most promising structure candidates are fitted to the experimental PDF data using a restricted simulated annealing structure solution approach within the program TOPAS, followed by a structure refinement against the PDF to identify the correct crystal structure. With the PDF‐Global‐Fit it is possible to determine the local structure of crystalline and disordered organic materials, as well as to determine the local structure of unindexable powder patterns, such as nanocrystalline samples, by a fit to the PDF. The success of the method is demonstrated using barbituric acid as an example. The crystal structure of barbituric acid form IV solved and refined by the PDF‐Global‐Fit is in excellent agreement with the published crystal structure data.
    Keywords: 548 ; pair distribution function analysis ; structure determination ; total scattering technique ; similarity measures ; PDF‐Global‐Fit
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    Structural basis of chitin utilization by a GH20 β‐N‐acetylglucosaminidase from Vibrio campbellii strain ATCC BAA‐1116 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-07-01
    Description: Vibrio species play a crucial role in maintaining the carbon and nitrogen balance between the oceans and the land through their ability to employ chitin as a sole source of energy. This study describes the structural basis for the action of the GH20 β‐N‐acetylglucosaminidase (VhGlcNAcase) in chitin metabolism by Vibrio campbellii (formerly V. harveyi) strain ATCC BAA‐1116. Crystal structures of wild‐type VhGlcNAcase in the absence and presence of the sugar ligand, and of the unliganded D437A mutant, were determined. VhGlcNAcase contains three distinct domains: an N‐terminal carbohydrate‐binding domain linked to a small α+β domain and a C‐terminal (β/α)8 catalytic domain. The active site of VhGlcNAcase has a narrow, shallow pocket that is suitable for accommodating a small chitooligosaccharide. VhGlcNAcase is a monomeric enzyme of 74 kDa, but its crystal structures show two molecules of enzyme per asymmetric unit, in which Gln16 at the dimeric interface of the first molecule partially blocks the entrance to the active site of the neighboring molecule. The GlcNAc unit observed in subsite −1 makes exclusive hydrogen bonds to the conserved residues Arg274, Tyr530, Asp532 and Glu584, while Trp487, Trp546, Trp582 and Trp505 form a hydrophobic wall around the −1 GlcNAc. The catalytic mutants D437A/N and E438A/Q exhibited a drastic loss of GlcNAcase activity, confirming the catalytic role of the acidic pair (Asp437–Glu438).
    Description: Crystal structures of a GH20 β‐N‐acetylglucosaminidase from V. campbellii reveal substrate specificity in chitin utilization.
    Keywords: 577.14 ; GH20 β‐N‐acetylglucosaminidase ; chitin recycling ; Vibrio spp ; marine bacteria
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    Overview of the mating systems of Crustacea (2020)
    Oxford University Press
    In:  EPIC3The Natural History of the Crustacea, Vol. 6: Reproductive Biology, New York, U.S.A., Oxford University Press, 30 p., pp. 277-306, ISBN: 9780190688554
    Details
    Publication Date: 2021-02-24
    Description: Due to an exceptional variety of habitats, body plans, and lifestyles, crustaceans exhibit a wide array of mating systems. Some groups engage in simple, pure- search polygamous systems in which males usually search for receptive females. In other groups, males defend valuable resources to attract and/ or guard females to ensure paternity. Some species have developed highly complex systems of harem defense polygyny and monogamy, even cases of sub- and eusociality are reported. The expression of mating systems does not seem to be uniformly correlated to taxonomic affiliation, but is rather diverse within certain groups, suggesting that the evolution of mating systems is largely facilitated by the lifestyle of the species. Despite the broad range of mating systems in crustaceans, and although some groups have been studied comparably well, there remains a lack of knowledge about the behavioral and sexual biology of many species. In the light of the high diversity of lifestyles, mating systems, and habitats of certain groups, crustacean species would be ideal models to unravel the evolution of reproductive strategies and social behaviors.
    Repository Name: EPIC Alfred Wegener Institut
    Type: Inbook , peerRev
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    Resolution of a bent‐crystal spectrometer for X‐ray free‐electron laser pulses: diamond versus silicon (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-09-29
    Description: The resolution function of a spectrometer based on a strongly bent single crystal (bending radius of 10 cm or less) is evaluated. It is shown that the resolution is controlled by two parameters: (i) the ratio of the lattice spacing of the chosen reflection to the crystal thickness and (ii) a single parameter comprising crystal thickness, its bending radius, distance to a detector, and anisotropic elastic constants of the chosen crystal. The results allow the optimization of the parameters of bent‐crystal spectrometers for the hard X‐ray free‐electron laser sources.
    Description: The resolution function of a bent‐crystal spectrometer for pulses of an X‐ray free‐electron laser is evaluated. Under appropriate conditions, the energy resolution reaches the ratio of the lattice spacing to the crystal thickness. image
    Keywords: 548 ; X‐ray free‐electron lasers ; X‐ray spectroscopy ; bent crystals ; diamond crystal optics ; femtosecond X‐ray diffraction
    Type: map
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    Separation of the inelastic and elastic scattering in time‐of‐flight mode on the pinhole small‐angle neutron scattering diffractometer KWS‐2 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-09-29
    Description: To study and control the incoherent inelastic background in small‐angle neutron scattering, which makes a significant contribution to the detected scattering from hydrocarbon systems, the KWS‐2 small‐angle neutron scattering diffractometer operated by the Jülich Centre for Neutron Science (JCNS) at Heinz‐Maier Leibnitz Zentrum (MLZ), Garching, Germany, was equipped with a secondary single‐disc chopper that is placed in front of the sample stage. This makes it possible to record in time‐of‐flight mode the scattered neutrons in the high‐Q regime of the instrument (i.e. short incoming wavelengths and detection distances) and to discard the inelastic component from the measured data. Examples of measurements on different materials routinely used as standard samples, sample containers and solvents in the experiments at KWS‐2 are presented. When only the elastic region of the spectrum is used in the data‐reduction procedure, a decrease of up to two times in the incoherent background of the experimentally measured scattering cross section may be obtained. The proof of principle is demonstrated on a solution of bovine serum albumin in D2O.
    Description: A new chopper has been installed at the sample position in front of the sample stage at the KWS‐2 small‐angle neutron‐scattering diffractometer of the Jülich Centre for Neutron Science. The pulsed beam and the time‐of‐flight data acquisition enable the separation of elastic and inelastic scattering from hydrogenous samples.
    Keywords: 548 ; TOF‐SANS ; incoherent neutron scattering ; inelastic neutron scattering ; hydrocarbon systems
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    Czochralski growth of mixed cubic sesquioxide crystals in the ternary system Lu2O3–Sc2O3–Y2O3 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-09-29
    Description: Cubic rare‐earth sesquioxide crystals are strongly demanded host materials for high power lasers, but due to their high melting points investigations on their thermodynamics and the growth of large‐size crystals of high optical quality remain a challenge. Detailed thermal investigations of the ternary system Lu2O3–Sc2O3–Y2O3 revealing a large range of compositions with melting temperatures below 2200°C and a minimum of 2053°C for the composition (Sc0.45Y0.55)2O3 are presented. These reduced temperatures enable for the first time the growth of high optical quality mixed sesquioxide crystals with disordered structure by the conventional Czochralski method from iridium crucibles. An (Er0.07Sc0.50Y0.43)2O3 crystal is successfully grown and characterized with respect to its crystallographic properties as well as its composition, thermal conductivity and optical absorption in the 1 µm range.
    Description: The phase diagram of the ternary system Lu2O3–Sc2O3–Y2O3 is investigated and compositions with melting points below 2200°C are found. This allows for the first successful growth of the mixed cubic sesquioxide crystal (Er0.07Sc0.50Y0.43)2O3 by the Czochralski method from an iridium crucible. image
    Keywords: 548 ; crystal growth ; optical materials ; phase diagrams ; melting points ; rare earth sesquioxides
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    Making massive stars in the Galactic Centre via accretion on to low-mass stars within an accretion disc (2020)
    Oxford University Press
    Details
    Publication Date: 2020-08-27
    Description: The origin of the population of very massive stars observed within ∼0.4 pc of the supermassive black hole in the Galactic Centre is a mystery. Tidal forces from the black hole would likely inhibit in situ star formation whilst the youth of the massive stars would seem to exclude formation elsewhere followed by transportation (somehow) into the Galactic Centre. Here, we consider a third way to produce these massive stars from the lower mass stars contained in the nuclear stellar cluster which surrounds the supermassive black hole. A passing gas cloud can be tidally shredded by the supermassive black hole forming an accretion disc around the black hole. Stars embedded within this accretion disc will accrete gas from the disc via Bondi–Hoyle accretion, where the accretion rate on to a star, $dot{M}_star propto M_star ^2$. This super-exponential growth of accretion can lead to a steep increase in stellar masses, reaching the required 40–50 M⊙ in some cases. The mass growth rate depends sensitively on the stellar orbital eccentricities and their inclinations. The evolution of the orbital inclinations and/or their eccentricities as stars are trapped by the disc, and their orbits are circularized, will increase the number of massive stars produced. Thus accretion on to low-mass stars can lead to a top heavy stellar mass function in the Galactic Centre and other galactic nuclei. The massive stars produced will pollute the environment via supernova explosions and potentially produce compact binaries whose mergers may be detectable by the LIGO–VIRGO gravitational waves observatories.
    Print ISSN: 0035-8711
    Electronic ISSN: 1365-2966
    Topics: Physics
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    The observational impact of dust trapping in self-gravitating discs (2020)
    Oxford University Press
    Details
    Publication Date: 2020-08-27
    Description: We present a 3D semi-analytical model of self-gravitating discs, and include a prescription for dust trapping in the disc spiral arms. Using Monte Carlo radiative transfer, we produce synthetic ALMA (Atacama Large Millimeter/submillimeter Array) observations of these discs. In doing so, we demonstrate that our model is capable of producing observational predictions, and able to model real image data of potentially self-gravitating discs. For a disc to generate spiral structure that would be observable with ALMA requires that the disc’s dust mass budget is dominated by millimetre- and centimetre-sized grains. Discs in which grains have grown to the grain fragmentation threshold may satisfy this criterion; thus, we predict that signatures of gravitational instability may be detectable in discs of lower mass than has previously been suggested. For example, we find that discs with disc-to-star mass ratios as low as 0.10 are capable of driving observable spiral arms. Substructure becomes challenging to detect in discs where no grain growth has occurred or in which grain growth has proceeded well beyond the grain fragmentation threshold. We demonstrate how we can use our model to retrieve information about dust trapping and grain growth through multiwavelength observations of discs, and using estimates of the opacity spectral index. Applying our disc model to the Elias 27, WaOph 6, and IM Lup systems, we find gravitational instability to be a plausible explanation for the observed substructure in all three discs, if sufficient grain growth has indeed occurred.
    Print ISSN: 0035-8711
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    Topics: Physics
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    Factories of CO-dark gas: molecular clouds with limited star formation efficiencies by far-ultraviolet feedback (2020)
    Oxford University Press
    Details
    Publication Date: 2020-08-27
    Description: The star formation in molecular clouds is inefficient. The ionizing extreme-ultraviolet radiation (hν ≥ 13.6 eV) from young clusters has been considered as a primary feedback effect to limit the star formation efficiency (SFE). Here, we focus on the effects of stellar far-ultraviolet (FUV) radiation (6 eV ≤ hν ≤ 13.6 eV) during the cloud disruption stage. The FUV radiation may further reduce the SFE via photoelectric heating, and it also affects the chemical states of the gas that is not converted to stars (‘cloud remnants’) via photodissociation of molecules. We have developed a one-dimensional semi-analytical model that follows the evolution of both the thermal and chemical structure of a photodissociation region (PDR) during the dynamical expansion of an H ii region. We investigate how the FUV feedback limits the SFE, supposing that the star formation is quenched in the PDR where the temperature is above a threshold value (e.g. 100 K). Our model predicts that the FUV feedback contributes to reduce the SFEs for massive (Mcl ≳ 105 M⊙) clouds with low surface densities ($Sigma _{ m cl}lesssim 100~{ m M}_odot , { m pc}^{-2}$). Moreover, we show that a large part of the H2 molecular gas contained in the cloud remnants should be ‘CO-dark’ under the FUV feedback for a wide range of cloud properties. Therefore, the dispersed molecular clouds are potential factories of CO-dark gas, which returns into the cycle of the interstellar medium.
    Print ISSN: 0035-8711
    Electronic ISSN: 1365-2966
    Topics: Physics
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    PS1-STRM: Neural network source classification and photometric redshift catalogue for PS1 3π DR1 (2020)
    Oxford University Press
    Details
    Publication Date: 2020-08-31
    Description: The Pan-STARRS1 (PS1) 3π survey is a comprehensive optical imaging survey of three quarters of the sky in the grizy broad-band photometric filters. We present the methodology used in assembling the source classification and photometric redshift (photo-z) catalogue for PS1 3π Data Release 1, titled Pan-STARRS1 Source Types and Redshifts with Machine learning (PS1-STRM). For both main data products, we use neural network architectures, trained on a compilation of public spectroscopic measurements that has been cross-matched with PS1 sources. We quantify the parameter space coverage of our training data set, and flag extrapolation using self-organizing maps. We perform a Monte-Carlo sampling of the photometry to estimate photo-z uncertainty. The final catalogue contains 2,902,054,648 objects. On our validation data set, for non-extrapolated sources, we achieve an overall classification accuracy of $98.1\%$ for galaxies, $97.8\%$ for stars, and $96.6\%$ for quasars. Regarding the galaxy photo-z estimation, we attain an overall bias of =0.0005, a standard deviation of σ(Δznorm) = 0.0322, a median absolute deviation of MAD(Δznorm) = 0.0161, and an outlier fraction of $Pleft(|Delta z_{mathrm{norm}}|〉0.15 ight)=1.89\%$. The catalogue will be made available as a high-level science product via the Mikulski Archive for Space Telescopes.
    Print ISSN: 0035-8711
    Electronic ISSN: 1365-2966
    Topics: Physics
    Published by Oxford University Press on behalf of The Royal Astronomical Society.
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    CO observations towards H i-rich Ultradiffuse Galaxies (2020)
    Oxford University Press
    Details
    Publication Date: 2020-08-27
    Description: We present CO observations towards a sample of six H i-rich Ultradiffuse galaxies (UDGs) as well as one UDG (VLSB-A) in the Virgo Cluster with the Institut de RadioAstronomie Millimétrique (IRAM) 30-m telescope. CO J = 1–0 is marginally detected at 4σ level in AGC 122966, as the first detection of CO emission in UDGs. We estimate upper limits of molecular mass in other galaxies from the non-detection of CO lines. These upper limits and the marginal CO detection in AGC 122966 indicate low mass ratios between molecular and atomic gas masses. With the star formation efficiency derived from the molecular gas, we suggest that the inefficiency of star formation in such H i-rich UDGs is likely caused by the low efficiency in converting molecules from atomic gas, instead of low efficiency in forming stars from molecular gas.
    Print ISSN: 1745-3925
    Electronic ISSN: 1745-3933
    Topics: Physics
    Published by Oxford University Press on behalf of The Royal Astronomical Society.
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    The Wicked Problem of Diffuse Nutrient Pollution from Agriculture (2020)
    Oxford University Press
    Details
    Publication Date: 2020-10-09
    Description: Diffuse nutrient pollution from agriculture has been the concern of policymakers for several decades, and yet it remains a persistent environmental issue. The current approach to mitigating the problem is predominantly via command and control regulation within the Nitrates Directive and the Water Framework Directive. This article will set out how diffuse pollution can be considered a wicked policy problem which acts as an explanation of how it has eluded the current regulatory regime. It will further establish that the traditional planning process overlooked the complexity of the problem. Finally, it will illustrate the ineffectiveness of the current regulatory framework to mitigate the problem. This will be exemplified through the legal framework of Northern Ireland.
    Print ISSN: 0952-8873
    Electronic ISSN: 1464-374X
    Topics: Energy, Environment Protection, Nuclear Power Engineering , Law
    Published by Oxford University Press
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    Ejective and preventative: the IllustrisTNG black hole feedback and its effects on the thermodynamics of the gas within and around galaxies (2020)
    Oxford University Press
    Details
    Publication Date: 2020-08-31
    Description: Supermassive black holes (SMBHs) that reside at the centres of galaxies can inject vast amounts of energy into the surrounding gas and are thought to be a viable mechanism to quench star formation in massive galaxies. Here, we study the $10^{9-12.5}, mathrm{M_odot }$ stellar mass central galaxy population of the IllustrisTNG simulation, specifically the TNG100 and TNG300 volumes at z = 0, and show how the three components – SMBH, galaxy, and circumgalactic medium (CGM) – are interconnected in their evolution. We find that gas entropy is a sensitive diagnostic of feedback injection. In particular, we demonstrate how the onset of the low-accretion black hole (BH) feedback mode, realized in the IllustrisTNG model as a kinetic, BH-driven wind, leads not only to star formation quenching at stellar masses $gtrsim 10^{10.5}, mathrm{M_odot }$ but also to a change in thermodynamic properties of the (non-star-forming) gas, both within the galaxy and beyond. The IllustrisTNG kinetic feedback from SMBHs increases the average gas entropy, within the galaxy and in the CGM, lengthening typical gas cooling times from $10!-!100, mathrm{Myr}$ to $1!-!10, mathrm{Gyr}$, effectively ceasing ongoing star formation and inhibiting radiative cooling and future gas accretion. In practice, the same active galactic nucleus (AGN) feedback channel is simultaneously ‘ejective’ and ‘preventative’ and leaves an imprint on the temperature, density, entropy, and cooling times also in the outer reaches of the gas halo, up to distances of several hundred kiloparsecs. In the IllustrisTNG model, a long-lasting quenching state can occur for a heterogeneous CGM, whereby the hot and dilute CGM gas of quiescent galaxies contains regions of low-entropy gas with short cooling times.
    Print ISSN: 0035-8711
    Electronic ISSN: 1365-2966
    Topics: Physics
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    The stationary points of the hierarchical three-body problem (2020)
    Oxford University Press
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    Publication Date: 2020-09-03
    Description: We study the stationary points of the hierarchical three body problem in the planetary limit (m1, m2 ≪ m0) at both the quadrupole and octupole orders. We demonstrate that the extension to octupole order preserves the principal stationary points of the quadrupole solution in the limit of small outer eccentricity e2 but that new families of stable fixed points occur in both prograde and retrograde cases. The most important new equilibria are those that branch off from the quadrupolar solutions and extend to large e2. The apsidal alignment of these families is a function of mass and inner planet eccentricity, and is determined by the relative directions of precession of ω1 and ω2 at the quadrupole level. These new equilibria are also the most resilient to the destabilizing effects of relativistic precession. We find additional equilibria that enable libration of the inner planet argument of pericentre in the limit of radial orbits and recover the non-linear analogue of the Laplace–Lagrange solutions in the coplanar limit. Finally, we show that the chaotic diffusion and orbital flips identified with the eccentric Kozai–Lidov mechanism and its variants can be understood in terms of the stationary points discussed here.
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    Revisiting the absolute chirality and polymorphism of (–)-Istanbulin A (2020)
    International Union of Crystallography
    Details
    Publication Date: 2020-08-28
    Description: The terpenoid (−)-Istanbulin A is a natural product isolated from Senecio filaginoides DC, one of the 270 species of Senecio (Asteraceae) which occurs in Argentina. The structure and absolute configuration of this compound [9a-hydroxy-3,4a,5-trimethyl-4a,6,7,8a,9,9a-hexahydro-4H,5H-naphtho[2,3-b]-furan-2,8-dione or (4S,5R,8R,10S)-1-oxo-8β-hydroxy-10βH-eremophil-7(11)-en-12,8β-olide, C15H20O4] were determined by single-crystal X-ray diffraction studies. It proved to be a sesquiterpene lactone showing an eremophilanolide skeleton whose chirality is described as 4S,5R,8R,10S. Structural results were also in agreement with the one- and two-dimensional (1D and 2D) NMR and HR–ESI–MS data, and other complementary spectroscopic information. In addition, (−)-Istanbulin A is a polymorph of the previously reported form of (−)-Istanbulin A, form I; thus, the title compound is denoted form II or polymorph II. Structural data and a literature search allowed the chirality of Istanbulin A to be revisited. The antimicrobial and antifungal activities of (−)-Istanbulin A, form II, were evaluated in order to establish a reference for future comparisons and applications related to specific crystal forms of Istanbulins.
    Electronic ISSN: 2053-2296
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Published by International Union of Crystallography
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    Conformational polymorphism in a cobalt(II) dithiocarbamate complex (2020)
    International Union of Crystallography
    Details
    Publication Date: 2020-08-28
    Description: Two conformational polymorphs of (N,N-dibutyldithiocarbamato-κ2 S,S′)[tris(3,5-diphenylpyrazol-1-yl-κN 2)hydroborato]cobalt(II), [Co(C45H34BN6)(C9H18NS2)] or [TpPh2Co(S2CNBu2)], 1, are accessible by recrystallization from dichloromethane–methanol to give orthorhombic polymorph 1a, while slow evaporation from acetonitrile produces triclinic polymorph 1b. The two polymorphs have been characterized by IR spectroscopy and single-crystal X-ray crystallography at 150 K. Polymorphs 1a and 1b crystallize in the orthorhombic space group Pbca and the triclinic space group P-1, respectively. The polymorphs have a trans (1a) and cis (1b) orientation of the butyl groups with respect to the S2CN plane of the dithiocarbamate ligand, which results in an intermediate five-coordinate geometry for 1a and a square-pyramidal geometry for 1b. Hirshfeld surface analysis reveals minor differences between the two polymorphs, with 1a exhibiting stronger C—H...S interactions and 1b favouring C—H...π interactions.
    Electronic ISSN: 2053-2296
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Published by International Union of Crystallography
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    Broadband ground-motion simulation of 2016 Amatrice earthquake, Central Italy (2020)
    Oxford University Press
    Details
    Publication Date: 2020-08-31
    Description: Summary On 24th August 2016 at 01:36 UTC a ML6.0 earthquake struck several villages in central Italy, among which Accumoli, Amatrice and Arquata del Tronto. The earthquake was recorded by about 350 seismic stations, causing 299 fatalities and damage with macroseismic intensities up to 11. The maximum acceleration was observed at Amatrice station (AMT) reaching 916 cm/s2 on E-W component, with epicentral distance of 15 km and Joyner and Boore distance to the fault surface (RJB) of less than a kilometre. Motivated by the high levels of observed ground motion and damage, we generate broadband seismograms for engineering purposes by adopting a hybrid method. To infer the low frequency seismograms, we considered the kinematic slip model by Tinti et al. (2016). The high frequency seismograms were produced using a stochastic finite-fault model approach based on dynamic corner-frequency. Broadband synthetic time series were therefore obtained by merging the low and high frequency seismograms. Simulated hybrid ground motions were compared both with the observed ground motions and the ground-motion prediction equations (GMPEs), to explore their performance and to retrieve the region-specific parameters endorsed for the simulations. In the near-fault area we observed that hybrid simulations have a higher capability to detect near source effects and to reproduce the source complexity than the use of GMPEs. Indeed, the general good consistency found between synthetic and observed ground motion (both in the time and frequency domain), suggests that the use of regional-specific source scaling and attenuation parameters together with the source complexity in hybrid simulations improves ground motion estimations. To include the site effect in stochastic simulations at selected stations, we tested the use of amplification curves derived from HVRSs (horizontal-to-vertical response spectra) and from HVSRs (horizontal-to-vertical spectral ratios) rather than the use of generic curves according to NTC-18 Italian seismic design code. We generally found a further reduction of residuals between observed and simulated both in terms of time histories and spectra.
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    Spectroscopic study of magnesium dinitrogen and sodium dinitrogen cation (2020)
    Oxford University Press
    Details
    Publication Date: 2020-09-03
    Description: Despite its likely importance in astrochemistry, pure rotational spectra are not observable for gas phase N2 since this molecule has no permanent dipole moment. Complexation of monomeric N2 with a cationic metal (MN2+) may be kinetically and thermodynamically favorable, and the detection of such MN2+ molecules could be useful tracers of N2 in order to probe its abundance and kinetics. Highly accurate quartic force field methods have been applied here to compute rotational and vibrational spectroscopic properties of the NaN2+ and MgN2+ molecules via a coupled cluster-based composite approach with additional corrections for post-CCSD(T) electron correlation and relativistic effects. The relative energies of various isomers have also been computed and show that both NaN2+ and MgN2+ have linear ground electronic states. At the highest level of theory, rotational constants (B0) of 4086.9 and 4106.0 MHz are predicted for NaN2+ and MgN2+, respectively, with dipole moments of 6.92 D and 4.34 D, respectively making them rotationally observable even at low concentrations. Post-CCSD(T) electron correlation corrections lower the N-N stretching frequency while relativistic corrections have a much smaller effect putting the fundamental frequencies at 2333.7 cm−1 and 2313.6 cm−1, respective of NaN2+ and MgN2+ slightly above that in N2H+. Additive corrections do not significantly change the other two vibrational modes. An anharmonic, zero-point corrected N2 dissociation energy of 7.3 and 7.0 kcal mol−1 is, respectively, reported for NaN2+ and MgN2+ suggesting possible formation of these molecules in protoplanetary disks or planetary nebulae that are metal- and nitrogen-rich.
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    Formation of the large nearby galaxies (2020)
    Oxford University Press
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    Publication Date: 2020-09-01
    Description: Simulations of galaxy formation tend to place star particles in orbits seriously different from circular in numbers far larger than seem reasonable for the bulges and stellar haloes of the nearby L ∼ L* galaxies that can be examined in particularly close detail. I offer an example of how the situation might be improved: a prescription for non-Gaussian initial conditions on the scale of galaxies.
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    Rapid compact jet quenching in the Galactic black hole candidate X-ray binary MAXI J1535−571 (2020)
    Oxford University Press
    Details
    Publication Date: 2020-09-01
    Description: We present results from six epochs of quasi-simultaneous radio, (sub-)millimetre, infrared, optical, and X-ray observations of the black hole X-ray binary MAXI J1535−571. These observations show that as the source transitioned through the hard–intermediate X-ray state towards the soft–intermediate X-ray state, the jet underwent dramatic and rapid changes. We observed the frequency of the jet spectral break, which corresponds to the most compact region in the jet where particle acceleration begins (higher frequencies indicate closer to the black hole), evolves from the infrared band into the radio band (decreasing by ≈3 orders of magnitude) in less than a day. During one observational epoch, we found evidence of the jet spectral break evolving in frequency through the radio band. Estimating the magnetic field and size of the particle acceleration region shows that the rapid fading of the high-energy jet emission was not consistent with radiative cooling; instead, the particle acceleration region seems to be moving away from the black hole on approximately dynamical time-scales. This result suggests that the compact jet quenching is not caused by local changes to the particle acceleration, rather we are observing the acceleration region of the jet travelling away from the black hole with the jet flow. Spectral analysis of the X-ray emission shows a gradual softening in the few days before the dramatic jet changes, followed by a more rapid softening ∼1–2 d after the onset of the jet quenching.
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    C60 in a peptidic cage: a case of symmetry mismatch studied by crystallography and solid-state NMR (2020)
    International Union of Crystallography
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    Publication Date: 2020-08-29
    Description: A supramolecular complex, formed by encapsulation of C60 fullerene in a molecular container built from two resorcin[4]arene rims zipped together by peptidic arms hydrogen bonded into a cylindrical β-sheet, was studied by X-ray crystallography, solid-state and solution NMR, EPR spectroscopy and differential scanning calorimetry (DSC). The crystal structure, determined at 100 K, reveals that the complex occupies 422 site symmetry, which is compatible with the molecular symmetry of the container but not of the fullerene molecule, which has only 222 symmetry. The additional crystallographic symmetry leads to a complicated but discrete disorder, which could be resolved and modelled using advanced features of the existing refinement software. Solid-state NMR measurements at 184–333 K indicate that the thermal motion of C60 in this temperature range is fast but has different activation energies at different temperatures, which was attributed to a phase transition, which was confirmed by DSC. Intriguingly, the activation energy for reorientations of C60 in the solid state is very similar for the free and encaged molecules. Also, the rotational diffusion coefficients seem to be very similar or even slightly higher for the encaged fullerene compared to the free molecule. We also found that chemical shift anisotropy (CSA) is not the main relaxation mechanism for the 13C spins of C60 in the studied complex.
    Print ISSN: 2052-5192
    Electronic ISSN: 2052-5206
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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    Chemistry of transition-metal complexes containing functionalized phosphines: synthesis and structural analysis of rhodium(I) complexes containing allyl and cyanoalkylphosphines (2020)
    International Union of Crystallography
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    Publication Date: 2020-08-30
    Description: A series of related acetylacetonate–carbonyl–rhodium compounds substituted by functionalized phosphines has been prepared in good to excellent yields by the reaction of [Rh(acac)(CO)2] (acac is acetylacetonate) with the corresponding allyl-, cyanomethyl- or cyanoethyl-substituted phosphines. All compounds were fully characterized by 31P, 1H, 13C NMR and IR spectroscopy. The X-ray structures of (acetylacetonato-κ2 O,O′)(tert-butylphosphanedicarbonitrile-κP)carbonylrhodium(I), [Rh(C5H7O2)(CO)(C8H13N2)] or [Rh(acac)(CO)(tBuP(CH2CN)2}] (2b), (acetylacetonato-κ2 O,O′)carbonyl[3-(diphenylphosphanyl)propanenitrile-κP]rhodium(I), [Rh(C5H7O2)(C15H14N)(CO)] or [Rh(acac)(CO){Ph2P(CH2CH2CN)}] (2h), and (acetylacetonato-κ2 O,O′)carbonyl[3-(di-tert-butylphosphanyl)propanenitrile-κP]rhodium(I), [Rh(C5H7O2)(C11H22N)(CO)] or [Rh(acac)(CO){tBu2P(CH2CH2CN)}] (2i), showed a square-planar geometry around the Rh atom with a significant trans influence over the acetylacetonate moiety, evidenced by long Rh—O bond lengths as expected for poor π-acceptor phosphines. The Rh—P distances displayed an inverse linear dependence with the coupling constants J P-Rh and the IR ν(C[triple-bond]O) bands, which accounts for the Rh—P electronic bonding feature (poor π-acceptors) of these complexes. A combined study from density functional theory (DFT) calculations and an evaluation of the intramolecular H...Rh contacts from X-ray diffraction data allowed a comparison of the conformational preferences of these complexes in the solid state versus the isolated compounds in the gas phase. For 2b, 2h and 2i, an energy-framework study evidenced that the crystal structures are mainly governed by dispersive energy. In fact, strong pairwise molecular dispersive interactions are responsible for the columnar arrangement observed in these complexes. A Hirshfeld surface analysis employing three-dimensional molecular surface contours and two-dimensional fingerprint plots indicated that the structures are stabilized by H...H, C...H, H...O, H...N and H...Rh intermolecular interactions.
    Electronic ISSN: 2053-2296
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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    Three-dimensional gravity anomaly inversion in the Pyrenees using compressional seismic velocity model as structural similarity constraints (2020)
    Oxford University Press
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    Publication Date: 2020-09-01
    Description: Summary We explore here the benefits of using constraints from seismic tomography in gravity data inversion and how inverted density distributions can be improved by doing so. The methodology is applied to a real field case in which we reconstruct the density structure of the Pyrenees along a southwest-northeast transect going from the Ebro basin in Spain to the Arzacq basin in France. We recover the distribution of densities by inverting gravity anomalies under constraints coming from seismic tomography. We initiate the inversion from a prior density model obtained by scaling a pre-existing compressional seismic velocity Vp model using a Nafe-Drake relationship : the Vp model resulting from a full-waveform inversion of teleseismic data. Gravity data inversions enforce structural similarities between Vp and density by minimizing the norm of the cross-gradient between the density and Vp models. We also compare models obtained from 2.5D and 3D inversions. Our results demonstrate that structural constraints allow us to better recover the density contrasts close to the surface and at depth, without degrading the gravity data misfit. The final density model provides valuable information on the geological structures and on the thermal state and composition of the western region of the Pyrenean lithosphere.
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    Erratum: The evolution of CNO isotopes: a new window on cosmic star formation history and the stellar IMF in the age of ALMA (2020)
    Oxford University Press
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    Publication Date: 2020-10-09
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    Timescales of successful and failed subduction: insights from numerical modelling (2020)
    Oxford University Press
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    Publication Date: 2020-09-18
    Description: Summary The relatively short duration of the early stages of subduction results in a poor geological record, limiting our understanding of this critical stage. Here, we utilize a 2D numerical model of incipient subduction, that is the stage after a plate margin has formed with a slab tip that extends to a shallow depth and address the conditions under which subduction continues or fails. We assess energy budgets during the evolution from incipient subduction to either a failed or successful state, showing how the growth of potential energy, and slab pull, is resisted by the viscous dissipation within the lithosphere and the mantle. The role of rheology is also investigated, as deformation mechanisms operating in the crust and mantle facilitate subduction. In all models, the onset of subduction is characterized by high lithospheric viscous dissipation and low convergence velocities, whilst successful subduction sees the mantle become the main area of viscous dissipation. In contrast, failed subduction is defined by the lithospheric viscous dissipation exceeding the lithospheric potential energy release rate and velocities tend towards zero. We show that development of a subduction zone depends on the convergence rate, required to overcome thermal diffusion and to localise deformation along the margin. The results propose a minimum convergence rate of ∼ 0.5 cm yr−1 is required to reach a successful state, with 100 km of convergence over 20 Myr, emphasizing the critical role of the incipient stage.
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    Quantitative assessment to the impact of InSAR ionospheric and tropospheric corrections on source parameter modeling: Application to the 4th nuclear test, North Korea (2020)
    Oxford University Press
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    Publication Date: 2020-09-22
    Description: Summary Although many studies have revealed that the atmospheric effects of electromagnetic wave propagation (including ionospheric and tropospheric water vapor) have serious impacts on Interferometric Synthetic Aperture Radar (InSAR) measurement results, atmospheric corrections have not been thoroughly and comprehensively investigated in many well-known cases of InSAR focal mechanism solutions, which means there is no consensus on whether atmospheric effects will affect the InSAR focal mechanism solution. Moreover, there is a lack of quantitative assessment on how much the atmospheric effect affects the InSAR focal mechanism solution. In this paper, we emphasized that it was particularly important to assess the impact of InSAR ionospheric and tropospheric corrections on the underground nuclear explosion modeling quantitatively. Therefore, we investigated the 4th North Korea (NKT-4) underground nuclear test using ALOS-2 liters-band SAR images. Because the process of the underground nuclear explosion was similar to the volcanic magma source activity, we modeled the ground displacement using the Mogi model. Both the ionospheric and tropospheric phase delays in the interferograms were investigated. Furthermore, we studied how the ionosphere and troposphere phase delays could bias the estimation of Mogi source parameters. The following conclusions were drawn from our case study: The ionospheric delay correction effectively mitigated the long-scale phase ramp in the full-frame interferogram, the standard deviation decreased from 1.83 cm to 0.85 cm compared to the uncorrected interferogram. The uncorrected estimations of yield and depth were 8.44 kt and 370.33 m, respectively. Compared to the uncorrected estimations, the ionospheric correction increased the estimation of yield and depth to 9.43 kt and 385.48 m while the tropospheric correction slightly raised them to 8.78 kt and 377.24 m. There were no obvious differences in the location estimations among the four interferograms. When both corrections were applied, the overall standard deviation was 1.16 cm, which was even larger than the ionospheric corrected interferogram. We reported the source characteristics of NKT-4 based on the modeling results derived from the ionospheric corrected interferogram. The preferred estimation of NKT-4 was a Mogi source located at 129°04′22.35‘E, 41°17′54.57″N buried at 385.48 m depth. The cavity radius caused by the underground explosion was 22.02 m. We reported the yield estimation to be 9.43 kt. This study showed that for large-scale natural deformation sources such as volcanoes and earthquakes, atmospheric corrections would be more significant, but even if the atmospheric signal did not have much complexity, the corrections should not be ignored.
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    An autonomous petrological database for geodynamic simulations of magmatic systems (2020)
    Oxford University Press
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    Publication Date: 2020-09-01
    Description: SUMMARY Self-consistent modelling of magmatic systems is challenging as the melt continuously changes its chemical composition upon crystallization, which may affect the mechanical behaviour of the system. Melt extraction and subsequent crystallization create new rocks while depleting the source region. As the chemistry of the source rocks changes locally due to melt extraction, new calculations of the stable phase assemblages are required to track the rock evolution and the accompanied change in density. As a consequence, a large number of isochemical sections of stable phase assemblages are required to study the evolution of magmatic systems in detail. As the state-of-the-art melting diagrams may depend on nine oxides as well as pressure and temperature, this is a 10-D computational problem. Since computing a single isochemical section (as a function of pressure and temperature) may take several hours, computing new sections of stable phase assemblages during an ongoing geodynamic simulation is currently computationally intractable. One strategy to avoid this problem is to pre-compute these stable phase assemblages and to create a comprehensive database as a hyperdimensional phase diagram, which contains all bulk compositions that may emerge during petro-thermomechanical simulations. Establishing such a database would require repeating geodynamic simulations many times while collecting all requested compositions that may occur during a typical simulation and continuously updating the database until no additional compositions are required. Here, we describe an alternative method that is better suited for implementation on large-scale parallel computers. Our method uses the entries of an existing preliminary database to estimate future required chemical compositions. Bulk compositions are determined within boundaries that are defined manually or through principal component analysis in a parameter space consisting of clustered database entries. We have implemented both methods within a massively parallel computational framework while utilizing the Gibbs free energy minimization program Perple_X. Results show that our autonomous approach increases the resolution of the thermodynamic database in compositional regions that are most likely required for geodynamic models of magmatic systems.
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    Torques felt by solid accreting planets (2020)
    Oxford University Press
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    Publication Date: 2020-08-29
    Description: The solid material of protoplanetary discs forms an asymmetric pattern around a low-mass planet ($M_mathrm{p}le 10, mathrm{ M}_oplus$) due to the combined effect of dust–gas interaction and the gravitational attraction of the planet. Recently, it has been shown that although the total solid mass is negligible compared to that of gas in protoplanetary discs, a positive torque can be emerged by a certain size solid species. The torque magnitude can overcome that of gas which may result in outward planetary migration. In this study, we show that the accretion of solid species by the planet strengthens the magnitude of solid torque being either positive or negative. We run two-dimensional, high-resolution ($1.5, m {K}imes 3, m {K}$) global hydrodynamic simulations of an embedded low-mass planet in a protoplanetary disc. The solid material is handled as a pressureless fluid. Strong accretion of well-coupled solid species by an $M_mathrm{p}lesssim 0.3, mathrm{ M}_oplus$ protoplanet results in the formation of such a strongly asymmetric solid pattern close to the planet that the positive solid torque can overcome that of gas by two times. However, the accretion of solids in the pebble regime results in increased magnitude negative torque felt by protoplanets and strengthened positive torque for Earth-mass planets. For $M_mathrm{p}ge 3, mathrm{ M}_oplus$ planets, the magnitude of the solid torque is positive, however, independent of the accretion strength investigated. We conclude that the migration of solid accreting planets can be substantially departed from the canonical type-I prediction.
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    The X-ray constrained wavefunction of the [Mn(CO)4{(C6H5)2P-S-C(Br2)-P(C6H5)2}]Br complex: a theoretical and experimental study of dihalogen bonds and other noncovalent interactions (2020)
    International Union of Crystallography
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    Publication Date: 2020-08-28
    Description: The synthesis and X-ray structure determination of the [Mn(CO)4{(C6H5)2P-S-C(Br2)-P(C6H5)2}]Br complex (1) are described. The C—Br...Br dihalogen bond present in 1 has been characterized by means of topological studies of the electron density. Both the quantum theory of atoms in molecules and the electron localization function approaches have been applied to several theoretically calculated wavefunctions as well as to an X-ray constrained wavefunction. In addition, a number of theoretical techniques, such as the source function, the reduced density gradient method and the interacting quantum atoms approach, among others, have been used to analyse the dihalogen bond as well as several intramolecular interactions of the type C—H...Br—C which have also been detected in 1. The results show clearly that while bonding in the latter interactions are dominated by electrostatic components, the former has a high degree of covalency.
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    Synthesis and structures of three isoxazole-containing Schiff bases (2020)
    International Union of Crystallography
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    Publication Date: 2020-08-29
    Description: The synthesis and structures of three isoxazole-containing Schiff bases are reported, namely, (E)-2-{[(isoxazol-3-yl)imino]methyl}phenol, C10H8N2O2, (E)-2-{[(5-methylisoxazol-3-yl)imino]methyl}phenol, C11H10N2O2, and (E)-2,4-di-tert-butyl-6-{[(isoxazol-3-yl)imino]methyl}phenol, C18H24N2O2. All three structures contain an intramolecular O—H...N hydrogen bond, alongside weaker intermolecular C—H...N and C—H...O contacts. The C—O(H) and imine C=N bond lengths were consistent with structures existing in the enol rather than the keto form. Despite having dihedral angles
    Electronic ISSN: 2053-2296
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    The gas production of 14 species from comet 67P/Churyumov–Gerasimenko based on DFMS/COPS data from 2014 to 2016 (2020)
    Oxford University Press
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    Publication Date: 2020-09-01
    Description: The coma of comet 67P/Churyumov–Gerasimenko has been probed by the Rosetta spacecraft and shows a variety of different molecules. The ROSINA COmet Pressure Sensor and the Double Focusing Mass Spectrometer provide in situ densities for many volatile compounds including the 14 gas species H2O, CO2, CO, H2S, O2, C2H6, CH3OH, H2CO, CH4, NH3, HCN, C2H5OH, OCS, and CS2. We fit the observed densities during the entire comet mission between 2014 August and 2016 September to an inverse coma model. We retrieve surface emissions on a cometary shape with 3996 triangular elements for 50 separated time intervals. For each gas, we derive systematic error bounds and report the temporal evolution of the production, peak production, and the time-integrated total production. We discuss the production for the two lobes of the nucleus and for the Northern and Southern hemispheres. Moreover, we provide a comparison of the gas production with the seasonal illumination.
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    GAMA + KiDS: empirical correlations between halo mass and other galaxy properties near the knee of the stellar-to-halo mass relation (2020)
    Oxford University Press
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    Publication Date: 2020-09-01
    Description: We use KiDS weak lensing data to measure variations in mean halo mass as a function of several key galaxy properties (namely stellar colour, specific star formation rate, Sérsic index, and effective radius) for a volume-limited sample of GAMA galaxies in a narrow stellar mass range [M* ∼ (2–5) × 1010 M⊙]. This mass range is particularly interesting, inasmuch as it is where bimodalities in galaxy properties are most pronounced, and near to the break in both the galaxy stellar mass function and the stellar-to-halo mass relation (SHMR). In this narrow mass range, we find that both size and Sérsic index are better predictors of halo mass than either colour or SSFR, with the data showing a slight preference for Sérsic index. In other words, we find that mean halo mass is more tightly correlated with galaxy structure than either past star formation history or current star formation rate. Our results lead to an approximate lower bound on the dispersion in halo masses among log M* ≈ 10.5 galaxies: We find that the dispersion is ≳0.3 dex. This would imply either that offsets from the mean SHMR are closely coupled to size/structure or that the dispersion in the SHMR is larger than what past results have suggested. Our results thus provide new empirical constraints on the relationship between stellar and halo mass assembly at this particularly interesting mass range.
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    Radio emission from a decade old Type I superluminous supernova, PTF10hgi: comparison with FRB121102 (2020)
    Oxford University Press
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    Publication Date: 2020-09-01
    Description: We perform a comparative study between the only radio-detected Type I superluminous supernova (SLSN) PTF10hgi, and the most active repeating fast radio burst FRB121102. This study has its root in the hypothesized FRB-SLSN connection that states that magnetars born in SLSN can power FRBs. The wide-band spectrum (0.6–15 GHz) of PTF10hgi presented here, provides strong evidence for the magnetar wind nebular origin of the radio emission. The same spectrum also enables us to make robust estimates of the radius and the magnetic field of the radio-emitting region and demonstrates that the nebula is powered by the rotational energy of the magnetar. This spectrum is then compared with that of FRB121102 which we extend down to 400 MHz using archival data. The newly added measurements put very tight constraint on the emission models of the compact persistent source associated with FRB121102. We find that while both sources can be powered by the rotational energy of the underlying magnetar, the average energy injection rate is much higher in FRB121102. Hence, we hypothesize that, if PTF10hgi is indeed emitting fast radio bursts, those will be much weaker energetically than those from FRB121102.
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    Concordance Cosmology? (2020)
    Oxford University Press
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    Publication Date: 2020-09-01
    Description: We propose a new intuitive metric for evaluating the tension between two experiments, and apply it to several data sets. While our metric is non-optimal, if evidence of tension is detected, this evidence is robust and easy to interpret. Assuming a flat ΛCDM cosmological model, we find that there is a modest 2.2σ tension between the DES Year 1 results and the Planck measurements of the Cosmic Microwave Background (CMB). This tension is driven by the difference between the amount of structure observed in the late-time Universe and that predicted from fitting the Planck data, and appears to be unrelated to the tension between Planck and local estimates of the Hubble rate. In particular, combining DES, Baryon Acoustic Oscillations (BAO), Big-Bang Nucleosynthesis (BBN), and supernovae (SNe) measurements recovers a Hubble constant and sound horizon consistent with Planck, and in tension with local distance-ladder measurements. If the tension between these various data sets persists, it is likely that reconciling all current data will require breaking the flat ΛCDM model in at least two different ways: one involving new physics in the early Universe, and one involving new late-time Universe physics.
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    Pyroxenite xenoliths record complex melt impregnation in the deep lithosphere of the northwestern North China Craton (2020)
    Oxford University Press
    Details
    Publication Date: 2020-07-24
    Description: Transformation of refractory cratonic mantle into more fertile lithologies is the key to the fate of cratonic lithosphere. This process has been extensively studied in the eastern North China Craton (NCC) while that of its western part is still poorly constrained. A comprehensive study of newly-found pyroxenite xenoliths from the Langshan area, in the northwestern part of this craton is integrated with a regional synthesis of pyroxenite and peridotite xenoliths to constrain the petrogenesis of the pyroxenites and provide an overview of the processes involved in the modification of the deep lithosphere. The Langshan pyroxenites are of two types, high-Mg# [Mg2+/(Mg2++Fe2+)*100 = ∼ 90, atomic ratios] olivine-bearing websterites with high equilibration temperatures (880 ∼ 970 oC), and low-Mg# (70 ∼ 80) plagioclase-bearing websterites with low equilibration temperatures (550 ∼ 835 oC). The high-Mg# pyroxenites show trade-off abundances of olivine and orthopyroxene, highly depleted bulk Sr-Nd (ƐNd = +11.41, 87Sr/86Sr = ∼0.7034) and low clinopyroxene Sr isotopic ratios (mean 87Sr/86Sr = ∼0.703). They are considered to reflect the reaction of mantle peridotites with silica-rich silicate melts derived from the convective mantle. Their depletion in fusible components (e.g., FeO, TiO2 and Na2O) and progressive exhaustion of incompatible elements suggest melt extraction after their formation. The low-Mg# pyroxenites display layered structures, convex-upward rare earth element patterns, moderately enriched bulk Sr-Nd isotopic ratios (ƐNd = -14.20 ∼ -16.74, 87Sr/86Sr = 0.7070 ∼ 0.7078) and variable clinopyroxene Sr-isotope ratios (87Sr/86Sr = 0.706-0.711). They are interpreted to be crustal cumulates from hypersthene-normative melts generated by interaction between the asthenosphere and heterogeneous lithospheric mantle. Combined with studies on regional peridotite xenoliths, it is shown that the thinning and refertilization of the lithospheric mantle was accompanied by crustal rejuvenation and that such processes occurred ubiquitously in the northwestern part of the NCC. A geodynamic model is proposed for the evolution of the deep lithosphere, which includes long-term mass transfer through a mantle wedge into the deep crust from the Paleozoic to the Cenozoic, triggered by subduction of the Paleo-Asian ocean and the Late Mesozoic lithospheric extension of eastern Asia.
    Print ISSN: 0022-3530
    Electronic ISSN: 1460-2415
    Topics: Geosciences
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    Supramolecular networks supported by the anion...π linkage of Keggin-type heteropolyoxotungstates (2020)
    International Union of Crystallography
    Details
    Publication Date: 2020-07-21
    Description: Anion...π interactions are newly recognized weak supramolecular forces which are relevant to many types of electron-deficient aromatic substrates. Being less competitive with respect to conventional hydrogen bonding, anion...π interactions are only rarely considered as a crystal-structure-defining factor. Their significance dramatically increases for polyoxometalate (POM) species, which offer extended oxide surfaces for maintaining dense aromatic/inorganic stacks. The structures of tetrakis(caffeinium) μ12-silicato-tetracosa-μ2-oxido-dodecaoxidododecatungsten trihydrate, (C8H11N4O2)4[SiW12O40]·3H2O, (1), and tris(theobrominium) μ12-phosphato-tetracosa-μ2-oxido-dodecaoxidododecatungsten ethanol sesquisolvate, (C7H9N4O2)3[PW12O40]·1.5C2H5OH, (2), support the utility of anion...π interactions as a special kind of supramolecular synthon controlling the structures of ionic lattices. Both caffeinium [(HCaf)+ in (1)] and theobrominium cations [(HTbr)+ in (2)] reveal double stacking patterns at both axial sides of the aromatic frameworks, leading to the generation of anion...π...anion bridges. The latter provide the rare face-to-face linkage of the anions. In (1), every square face of the metal–oxide cuboctahedra accepts the interaction and the above bridges yield flat square nets, i.e. {(HCaf+)2[SiW12O40]4−} n . Two additional cations afford single stacks only and they terminate the connectivity. Salt (2) retains a two-dimensional (2D) motif of square nets, with anion...π...anion bridges involving two of the three (HTbr)+ cations. The remaining cations complete a fivefold anion...π environment of [PW12O40]3−, acting as terminal groups. This single anion...π interaction is influenced by the specific pairing of (HTbr)+ cations by double amide-to-amide hydrogen bonding. Nevertheless, invariable 2D patterns in (1) and (2) suggest the dominant role of anion...π interactions as the structure-governing factor, which is applicable to the construction of noncovalent linkages involving Keggin-type oxometalates.
    Electronic ISSN: 2053-2296
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Published by International Union of Crystallography
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    How storms affect fishers’ decisions about going to sea (2020)
    Oxford University Press
    Details
    Publication Date: 2020-10-28
    Description: Fishermen are known to try to avoid fishing in stormy weather, as storms pose a physical threat to fishers, their vessels, and their gear. In this article, a dataset and methods are developed to investigate the degree to which fishers avoid storms, estimate storm aversion parameters, and explore how this response varies across vessel characteristics and across regions of the United States. The data consist of vessel-level trip-taking decisions from six federal fisheries across the United States combined with marine storm warning data from the National Weather Service. The estimates of storm aversion can be used to parameterize predictive models. Fishers’ aversion to storms decreases with increasing vessel size and increases with the severity of the storm warning. This information contributes to our understanding of the risk-to-revenue trade-off that fishers evaluate every time they consider going to sea, and of the propensity of fishers to take adaptive actions to avoid facing additional physical risk.
    Print ISSN: 1054-3139
    Electronic ISSN: 1095-9289
    Topics: Biology , Geosciences , Physics
    Published by Oxford University Press on behalf of International Council for the Exploration of the Sea.
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    Constraining early-time dust formation in core-collapse supernovae (2020)
    Oxford University Press
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    Publication Date: 2020-07-20
    Description: There is currently a severe discrepancy between theoretical models of dust formation in core-collapse supernovae (CCSNe), which predict $gtrsim 0.01 , { m M}_odot$ of ejecta dust forming within ∼1000 d, and observations at these epochs, which infer much lower masses. We demonstrate that, in the optically thin case, these low dust masses are robust despite significant observational and model uncertainties. For a sample of 11 well-observed CCSNe, no plausible model reaches carbon dust masses above $10^{-4} , { m M}_odot$, or silicate masses above $sim 10^{-3} , { m M}_odot$. Optically thick models can accommodate larger dust masses, but the dust must be clumped and have a low (
    Print ISSN: 0035-8711
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    Topics: Physics
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  • 89
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    Otolith δ18O and microstructure analyses provide further evidence of population structure in sardine Sardinops sagax around South Africa (2020)
    Oxford University Press
    Details
    Publication Date: 2020-08-30
    Description: Sardine Sardinops sagax is an ecologically and economically important Clupeid found off the entire South African coast that includes both coastal upwelling and western boundary current systems. Although the management of the sardine fisheries historically assumed a single, panmictic population, the existence of three, semi-discrete subpopulations has recently been hypothesized. We conducted otolith δ18O and microstructure analyses to investigate nursery habitat temperatures and early life growth rates, respectively, of sardine collected from three biogeographic regions around South Africa’s coast to test that hypothesis. Analyses indicated that for both summer- and winter-captured adults and summer-captured juveniles, fishes from the west coast grew significantly slower in water that was several degrees cooler than those from the south and east coasts. This suggests that mixing of sardines between regions, particularly the west and other coasts, is relatively limited and supports the hypothesis of semi-discrete subpopulations. However, the west-south differences disappeared in the results for winter-captured juveniles, suggesting that differences in early life conditions between regions may change seasonally, and/or that all or most winter-captured juveniles originated from the west coast. Further elucidating the interactions between South African sardine subpopulations and the mechanisms thereof is important for sustainable harvesting of this species.
    Print ISSN: 1054-3139
    Electronic ISSN: 1095-9289
    Topics: Biology , Geosciences , Physics
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    A redshift-dependent IRX–β dust attenuation relation for TNG50 galaxies (2020)
    Oxford University Press
    Details
    Publication Date: 2020-07-03
    Description: We study the relation between the UV slope, β, and the ratio between the infrared- and UV luminosities (IRX) of galaxies from TNG50, the latest installment of the IllustrisTNG galaxy formation simulations. We select 7280 star-forming main-sequence (SFMS) galaxies with stellar mass ≥109 M⊙ at redshifts 0 ≤ z ≤ 4 and perform radiative transfer with skirt to model effects of interstellar medium dust on the emitted stellar light. Assuming a Milky Way dust type and a dust-to-metal ratio of 0.3, we find that TNG50 SFMS galaxies generally agree with observationally derived IRX–β relations at z ≲ 1. However, we find a redshift-dependent systematic offset with respect to empirically derived local relations, with the TNG50 IRX–β relation shifting towards lower β and steepening at higher redshifts. This is partially driven by variations in the dust-uncorrected UV slope of galaxies, due to different star formation histories of galaxies selected at different cosmic epochs; we suggest the remainder of the effect is caused by differences in the effective dust attenuation curves of galaxies as a function of redshift. We find a typical galaxy-to-galaxy variation of 0.3 dex in infrared excess (IRX) at fixed β, correlated with intrinsic galaxy properties: galaxies with higher star formation rates, star formation efficiencies, gas metallicities and stellar masses exhibit larger IRX values. We demonstrate a degeneracy between stellar age, dust geometry, and dust composition: z = 4 galaxies with a Small Magellanic Cloud dust type follow the same IRX–β relation as low-redshift galaxies with MW dust. We provide a redshift-dependent fitting function for the IRX–β relation for MW dust based on our models.
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    Erratum: The Rayleigh–Taylor instability in a self-gravitating two-layer viscous sphere (2020)
    Oxford University Press
    Details
    Publication Date: 2020-07-02
    Print ISSN: 0956-540X
    Electronic ISSN: 1365-246X
    Topics: Geosciences
    Published by Oxford University Press on behalf of The Royal Astronomical Society.
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  • 92
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    Underplanting is a practical silvicultural method for regenerating and diversifying conifer stands in Britain (2020)
    Oxford University Press
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    Publication Date: 2020-07-30
    Description: There is a strong policy move in Britain to improve forest resilience to climate change by increasing stand structural and species diversity. Although currently little used in Britain, the technique of underplanting allows regeneration and diversification of stands while avoiding some of the disadvantages of clearfelling. Two experiments were examined: (1) the growth and survival of five underplanted conifer species of differing shade tolerance in a shelterwood and (2) compared performance of underplanted and open-grown Douglas-fir seedlings on restocking sites. Underplanted Sitka spruce, Norway spruce, noble fir, European silver fir and Douglas-fir were all able to survive and grow. However increased exposure following overstorey removal resulted in some damage and ‘socketing’, especially to taller seedlings, particularly Douglas-fir. This may be linked to poor root development when growing under an overstorey. Microclimate conditions on some underplanted sites were more sheltered from extreme climatic conditions, and in some cases this improved survival of Douglas-fir seedlings. However, seedling growth rates were reduced compared with those on open sites probably due to lower light levels. Underplanting may help to improve establishment success of some species, particularly in exposed areas. However, the shelter benefits of underplanting must be carefully balanced against the trade-off with lower light, and underplanting is likely to be more successful where low canopy density is maintained.
    Print ISSN: 0015-752X
    Electronic ISSN: 1464-3626
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
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    Tilted outer and inner structures in edge-on galaxies? (2020)
    Oxford University Press
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    Publication Date: 2020-07-03
    Description: Tilted and warped discs inside tilted dark matter haloes are predicted from numerical and semi-analytical studies. In this paper, we use deep imaging to demonstrate the likely existence of tilted outer structures in real galaxies. We consider two SB0 edge-on galaxies, NGC 4469 and NGC 4452, which exhibit apparent tilted outer discs with respect to the inner structure. In NGC 4469, this structure has a boxy shape, inclined by ΔPA ≈ 3° with respect to the inner disc, whereas NGC 4452 harbours a discy outer structure with ΔPA ≈ 6°. In spite of the different shapes, both structures have surface brightness profiles close to exponential and make a large contribution (∼30 per cent) to the total galaxy luminosity. In the case of NGC 4452, we propose that its tilted disc likely originates from a former fast tidal encounter (probably with IC 3381). For NGC 4469, a plausible explanation may also be galaxy harassment, which resulted in a tilted or even a tumbling dark matter halo. A less likely possibility is accretion of gas-rich satellites several Gyr ago. New deep observations may potentially reveal more such galaxies with tilted outer structures, especially in clusters. We also consider galaxies, mentioned in the literature, where a central component (a bar or a bulge) is tilted with respect to the stellar disc. According to our numerical simulations, one of the plausible explanations of such observed ‘tilts’ of the bulge/bar is a projection effect due to a not exactly edge-on orientation of the galaxy coupled with a skew angle of the triaxial bulge/bar.
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    Topics: Physics
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    Discovery of a near-infrared bar and a pseudo-bulge in the collisional ring galaxy Cartwheel (2020)
    Oxford University Press
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    Publication Date: 2020-07-03
    Description: We report the discovery of a bar, a pseudo-bulge, and unresolved point source in the archetype collisional ring galaxy Cartwheel using careful morphological analysis of a near-infrared (NIR) Ks-band image of excellent quality (seeing = 0.42″) at the ESO archive. The bar is oval-shaped with a semi-major axis length of 3.23″ (∼2.09 kpc), with almost a flat light distribution along it. The bulge is almost round (ellipticity = 0.21) with an effective radius of 1.62″ (∼1.05 kpc) and a Sersic index of 0.99, parameters typical of pseudo-bulges in late-type galaxies. The newly discovered bar is not recognizable as such in the optical images even with more than a factor of 2 higher spatial resolution of the Hubble Space Telescope, due to a combination of its red colour and the presence of dusty features. The observed bar and pseudo-bulge most likely belonged to the pre-collisional progenitor of the Cartwheel. The discovery of a bar in an archetype collisional ring galaxy Cartwheel is the first observational evidence to confirm the prediction that bars can survive a drop-through collision along with the morphological structures like a central bulge (pseudo).
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    Searching for electromagnetic counterparts to gravitational-wave merger events with the prototype Gravitational-Wave Optical Transient Observer (GOTO-4) (2020)
    Oxford University Press
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    Publication Date: 2020-07-03
    Description: We report the results of optical follow-up observations of 29 gravitational-wave (GW) triggers during the first half of the LIGO–Virgo Collaboration (LVC) O3 run with the Gravitational-wave Optical Transient Observer (GOTO) in its prototype 4-telescope configuration (GOTO-4). While no viable electromagnetic (EM) counterpart candidate was identified, we estimate our 3D (volumetric) coverage using test light curves of on- and off-axis gamma-ray bursts and kilonovae. In cases where the source region was observable immediately, GOTO-4 was able to respond to a GW alert in less than a minute. The average time of first observation was 8.79 h after receiving an alert (9.90 h after trigger). A mean of 732.3 square degrees were tiled per event, representing on average 45.3 per cent of the LVC probability map, or 70.3 per cent of the observable probability. This coverage will further improve as the facility scales up alongside the localization performance of the evolving GW detector network. Even in its 4-telescope prototype configuration, GOTO is capable of detecting AT2017gfo-like kilonovae beyond 200 Mpc in favourable observing conditions. We cannot currently place meaningful EM limits on the population of distant ($hat{D}_L = 1.3$ Gpc) binary black hole mergers because our test models are too faint to recover at this distance. However, as GOTO is upgraded towards its full 32-telescope, 2 node (La Palma & Australia) configuration, it is expected to be sufficiently sensitive to cover the predicted O4 binary neutron star merger volume, and will be able to respond to both northern and southern triggers.
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    Long-lasting (65 Ma) regionally contrasting late- to post-orogenic Variscan mantle-derived potassic magmatism in the Bohemian Massif (2020)
    Oxford University Press
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    Publication Date: 2020-07-10
    Description: The orogenic development after the continental collision between Laurussia and Gondwana, led to two contrasting associations of mantle-derived magmatic rocks on the territory of the Bohemian Massif: (i) a 340–310 Ma lamprophyre-lamproite orogenic association and (ii) a 300–275 Ma lamprophyre association of anorogenic affinity. Major types of potassic mantle-derived magmatic rocks recognised in the orogenic and anorogenic associations include: (i) calc-alkaline to alkaline lamprophyres, (ii) alkaline “orthopyroxene minettes” (and geochemically related rocks), and (iii) peralkaline lamproites. These three types significantly differ with respect to mineral, whole-rock and Sr–Nd–Pb–Li isotope composition, and spatial distribution. The calc-alkaline lamprophyres occur throughout the entire Saxo-Thuringian and Moldanubian zones, whereas the different types of malte-derived potassic rocks are spatially restricted to particular zones. Rocks of the Carboniferous lamprophyre-lamproite orogenic association are characterised by variable negative εNd(i) and variably radiogenic Sr(i), whereas the rocks of the Permian lamprophyre association of anorogenic affinity are characterised by positive εNd(i) and relatively young depleted-mantle Nd-model ages reflecting increasing input from upwelling asthenospheric mantle. The small variation in the Pb isotopic composition of post-collisional potassic mantle-derived magmatic rocks (of both the orogenic and anorogenic series) implies that the Pb budget of the mantle beneath the Bohemian Massif is dominated by the same crust-derived material, which itself may include material derived from several sources. The source rocks of “orthopyroxene minettes” are characterised by isotopically light (“eclogitic”) Li and strongly radiogenic (crustal) Sr and may have been metasomatised by high-pressure fluids along the edge of a subduction zone. In contrast, the strongly Al2O3 and CaO depleted mantle source of the lamproites is characterised by isotopically heavy Li and high SiO2 and extreme K2O contents. This mantle source may have been metasomatised predominantly by melts. The mantle source of the lamprophyres may have undergone metasomatism by both fluids and melts.
    Print ISSN: 0022-3530
    Electronic ISSN: 1460-2415
    Topics: Geosciences
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    Near mean motion resonance of terrestrial planet pair induced by giant planet: application to Kepler-68 system (2020)
    Oxford University Press
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    Publication Date: 2020-07-02
    Description: In this work, we investigate configuration formation of two inner terrestrial planets near mean motion resonance (MMR) induced by the perturbation of a distant gas giant for the Kepler-68 system, by conducting thousands of numerical simulations. The results show that the formation of terrestrial planets is relevant to the speed of type I migration, the mass of planets, and the existence of giant planet. The mass and eccentricity of the giant planet may play a crucial role in shaping the final configuration of the system. The inner planet pair can be trapped in 5:3 or 7:4 MMRs if the giant planet revolves the central star with an eccentric orbit, which is similar to the observed configuration of Kepler-68. Moreover, we find that the eccentricity of the middle planet can be excited to roughly 0.2 if the giant planet is more massive than 5 MJ; otherwise, the terrestrial planets are inclined to remain in near-circular orbits. Our study may provide a likely formation scenario for the planetary systems that harbour several terrestrial planets near MMRs inside and one gas giant exterior to them.
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    Is Xylella fastidiosa a serious threat to European forests? (2020)
    Oxford University Press
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    Publication Date: 2020-08-06
    Description: The recent emergence of Olive Quick Decline Syndrome in Italy, caused by Xylella fastidiosa, has drawn attention to the risks posed by this vector-borne bacterium to important crops in Europe (especially fruit trees and grapevine). Comparatively very little is known on actual and potential impacts of this pathogen in forests, in the native (North American) and introduced (European) regions, respectively. The present review aims to address important questions related to the threat posed by X. fastidiosa to European forests, such as the following: What are the symptoms, hosts and impact of bacterial leaf scorch caused by X. fastidiosa on trees in North America? Which forest tree species have been found infected in the introduction area in Europe? How does X. fastidiosa cause disease in susceptible hosts? Are there any X. fastidiosa genotypes (subspecies and sequence types) specifically associated with forest trees? How is X. fastidiosa transmitted? What are the known and potential vectors for forest trees? How does vector ecology affect disease? Is the distribution of X. fastidiosa, especially the strains associated with trees, restricted by climatic factors? Is disease risk for trees different in forest ecosystems as compared with urban settings? We conclude by pointing to important knowledge gaps related to all these questions and strongly advocate for more research about the Xylella-forest pathosystems, in both North America and Europe.
    Print ISSN: 0015-752X
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    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
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    NIHAO XXIV: rotation- or pressure-supported systems? Simulated Ultra Diffuse Galaxies show a broad distribution in their stellar kinematics (2020)
    Oxford University Press
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    Publication Date: 2020-07-17
    Description: In recent years, a new window on galaxy evolution opened, thanks to the increasing discovery of galaxies with a low-surface brightness, such as Ultra Diffuse Galaxies (UDGs). The formation mechanism of these systems is still a much debated question and so are their kinematical properties. In this work, we address this topic by analysing the stellar kinematics of isolated UDGs formed in the hydrodynamical simulation suite Numerical Investigation of a Hundred Astrophysical Objects (NIHAO). We construct projected line-of-sight velocity and velocity dispersion maps to compute the projected specific angular momentum, λR, to characterize the kinematical support of the stars in these galaxies. We found that UDGs cover a broad distribution, ranging from dispersion to rotation-supported galaxies, with similar abundances in both regimes. The degree of rotation support of simulated UDGs correlates with several properties such as galaxy morphology, higher H i fractions, and larger effective radii with respect to the dispersion-supported group, while the dark matter halo spin and mass accretion history are similar among the two populations. We demonstrate that the alignment of the infalling baryons into the protogalaxy at early z is the principal driver of the z = 0 stellar kinematic state: pressure-supported isolated UDGs form via misaligned gas accretion while rotation-supported ones build up their baryons in an ordered manner. Accounting for random inclination effects, we predict that a comprehensive survey will find nearly half of field UDGs to have rotationally supported stellar discs, when selecting UDGs with effective radius larger than 1 kpc.
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    On Cayley graphs of { b Z}^4 (2020)
    International Union of Crystallography
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    Publication Date: 2020-07-16
    Description: The generating sets of { b Z}^4 have been enumerated which consist of integral four-dimensional vectors with components −1, 0, 1 and allow Cayley graphs without edge intersections in a straight-edge embedding in a four-dimensional Euclidean space. Owing to computational restrictions the valency of enumerated graphs has been fixed to 10. Up to isomorphism 58 graphs have been found and characterized by coordination sequences, shortest cycles and automorphism groups. To compute automorphism groups, a novel strategy is introduced that is based on determining vertex stabilizers from the automorphism group of a sufficiently large finite ball cut out from an infinite graph. Six exceptional, rather `dense' graphs have been identified which are locally isomorphic to a five-dimensional cubic lattice within a ball of radius 10. They could be built by either interconnecting interpenetrated three- or four-dimensional cubic lattices and therefore necessarily contain Hopf links between quadrangular cycles. As a consequence, a local combinatorial isomorphism does not extend to a local isotopy.
    Electronic ISSN: 2053-2733
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Published by International Union of Crystallography
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