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  • Oxford University Press  (39,350)
  • American Geophysical Union  (31,778)
  • American Association for the Advancement of Science (AAAS)
  • International Union of Crystallography
  • 2020-2022  (31,509)
  • 1980-1984  (48,234)
  • 1965-1969  (15,083)
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  • 1
    Publication Date: 2020-09-21
    Description: We compare differences and similarities in the annual stratospheric HNO3 cycle derived from ground‐based measurements at the South Pole during 1993 and 1995, after correcting an error in earlier published profile retrievals for 1993 which led to under estimation of mixing ratios. The data series presented here provide profiling over the range ∼16–48 km, and cover the fall‐winter‐spring cycle in the behavior of HNO3 in the extreme Antarctic with a large degree of temporal overlap. With the exception of one gap of 20 days, the combined data sets cover a full annual cycle. The record shows an increase in HNO3 above 30 km occurring about 20 days before sunset, which appears to be the result of higher altitude heterogeneous conversion of NOx as photolysis diminishes. Both years show a strong increase in HNO3 beginning about polar sunset, in a layer peaking at about 25 km, as additional NOx is heterogeneously converted to nitric acid. When temperatures drop to the polar stratospheric cloud (PSC) formation range near the end of May, gas phase HNO3 is rapidly reduced in the lower stratosphere, although at least 2–3 weeks of temperatures ≤192 K appear to be required to complete most of the gas‐phase removal at the upper end of the depletion range (22–25 km). Despite a significant difference in residual sulfate loading from the explosion of Mount Pinatubo, there appears to be little gross difference in the timing and effects of PSC formation in removing gas phase HNO3 in these 2 years, though removal may be more rapid in 1995. Incorporation of gas phase HNO3 into PSCs appears to be nearly complete up to ∼25 km by midwinter. We also see a repeat of the formation of gas phase HNO3 in the middle stratosphere in early midwinter of 1995 with about the same timing as in 1993, suggesting that this phenomenon is driven by a repetition of dynamical transport and appropriate temperatures and pressures in the polar night, and not (as has been suggested) by ion‐based heterogeneous chemistry that requires triggering by large relativistic electron fluxes. High‐altitude HNO3 production peaks during a period of ∼20 days, but appears to persist for up to ∼40 days in the 40–45 km range, ceasing well before sunrise. This HNO3 descends rapidly throughout the production period, at a rate in good agreement with theoretically determined midwinter subsidence rates. As noted in earlier studies, later warming of this region above PSC evaporation temperatures does not cause reappearance of large amounts of HNO3, indicating that most PSCs gravitationally sink out of the stratosphere before early spring. We present evidence that smaller PSCs do evaporate to ∼1 to 3.5 ppbv of HNO3 in the lower stratosphere, however, working downward from ∼25 km as temperatures rise during the late winter. There is a delay of ∼15 days after sunrise before photolysis causes significant depletion in the altitude range below ∼30 km, where subsidence has carried virtually all higher‐altitude HNO3 by polar sunrise. Some continued subsidence and photolysis combine to keep mixing ratios less than ∼5 ppbv below 30 km until the final breakdown of the vortex in November brings larger amounts of HNO3 with air from lower latitudes.
    Description: Published
    Description: 17739-17750
    Description: 5A. Ricerche polari e paleoclima
    Description: JCR Journal
    Keywords: ozone depletion ; HNO3 ; Antarctic stratosphere ; 01.01. Atmosphere
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 2
    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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  • 3
    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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  • 4
    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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  • 5
    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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  • 6
    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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  • 7
    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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  • 8
    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
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 9
    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
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  • 10
    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
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  • 11
    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
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  • 12
    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
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  • 13
    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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  • 14
    Publication Date: 2020-09-01
    Description: Seismic hazard modeling is a multidisciplinary science that aims to forecast earthquake occurrence and its resultant ground shaking. Such models consist of a probabilistic framework that quantifies uncertainty across a complex system; typically, this includes at least two model components developed from Earth science: seismic source and ground motion models. Although there is no scientific prescription for the forecast length, the most common probabilistic seismic hazard analyses consider forecasting windows of 30 to 50 years, which are typically an engineering demand for building code purposes. These types of analyses are the topic of this review paper. Although the core methods and assumptions of seismic hazard modeling have largely remained unchanged for more than 50 years, we review the most recent initiatives, which face the difficult task of meeting both the increasingly sophisticated demands of society and keeping pace with advances in scientific understanding. A need for more accurate and spatially precise hazard forecasting must be balanced with increased quantification of uncertainty and new challenges such as moving from time‐independent hazard to forecasts that are time dependent and specific to the time period of interest. Meeting these challenges requires the development of science‐driven models, which integrate all information available, the adoption of proper mathematical frameworks to quantify the different types of uncertainties in the hazard model, and the development of a proper testing phase of the model to quantify its consistency and skill. We review the state of the art of the National Seismic Hazard Modeling and how the most innovative approaches try to address future challenges.
    Description: Published
    Description: e2019RG000653
    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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  • 15
    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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  • 16
    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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  • 17
    Publication Date: 2021-07-14
    Description: An edited version of this paper was published by AGU. Copyright (2016) American Geophysical Union.
    Description: The accuracy of earthquake locations and their correspondence with subsurface geology depends strongly on the accuracy of the available seismic velocity model. Most modern methods to construct a velocity model for earthquake location are based on the inversion of passive source seismological data. Another approach is the integration of high-resolution geological and geophysical data to construct deterministic velocity models in which earthquake locations can be directly correlated to the geological structures. Such models have to be kinematically consistent with independent seismological data in order to provide precise hypocenter solutions. We present the Altotiberina (AT) seismic model, a three-dimensional velocity model for the Upper Tiber Valley region (Northern Apennines, Italy), constructed by combining 300 km of seismic reflection profiles, 6 deep boreholes (down to 5 km depth), detailed data from geological surveys and direct measurements of P- and S-wave velocities performed in situ and in laboratory. We assess the robustness of the AT seismic model by locating 11,713 earthquakes with a non-linear, global-search inversion method and comparing the probabilistic hypocenter solutions to those calculated in three previously published velocity models, constructed by inverting passive seismological data only. Our results demonstrate that the AT seismic model is able to provide higher-quality hypocenter locations than the previous velocity models. Earthquake locations are consistent with the subsurface geological structures and show a high degree of spatial correlation with specific lithostratigraphic units, suggesting a lithological control on the seismic activity evolution.
    Description: Published
    Description: 8113-8135
    Description: 4T. Sismicità dell'Italia
    Description: JCR Journal
    Keywords: deterministic velocity model ; earthquakes ; nonlinear hypocenter location ; lithological control on seismicity ; 04. Solid Earth::04.06. Seismology::04.06.99. General or miscellaneous
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 18
    Publication Date: 2020-09-21
    Description: [1] We present the first intercomparison between the two most comprehensive records of gas‐phase HNO3 profiles in the Antarctic stratosphere, covering the greater part of 1993 and 1995. We compare measurements by the Stony Brook Ground‐Based Millimeter‐wave Spectrometer (GBMS) at the South Pole with Version 5 HNO3 data from the Microwave Limb Sounder (MLS) aboard the Upper Atmospheric Research Satellite. Trajectory tracing was used to select MLS measurements in the 70°–80°S latitude band that sampled air observed by the GBMS during passage over the Pole. When temperatures were near the HNO3 condensation range, additional screening was performed to select MLS measurements that sampled air parcels within 1.5 K of the temperature they experienced over the Pole. Quantitative comparisons are given at 7 different potential temperature levels spanning the range ∼19–30 km. Agreement between the data sets is quite good between 465 and 655 K (∼20–25 km) during a large fraction of the year. Agreement is best during winter and spring, when seasonally averaged differences are generally within 1 ppbv below ∼25 km. At higher altitudes, and during summer and fall, the agreement becomes worse, and GBMS measurements can exceed MLS values by more than 3 ppbv. We provide evidence that differences occurring in the lower stratosphere during fall are due to lack of colocation between the two data sets during a period of strong poleward gradients in HNO3. Remaining discrepancies between GBMS and MLS V5 HNO3 measurements are thought to be due to instrumental or retrieval biases.
    Description: Published
    Description: id 4809
    Description: 5A. Ricerche polari e paleoclima
    Description: JCR Journal
    Keywords: MLS ; Nitric acid ; polar stratosphere ; 01.01. Atmosphere
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 19
    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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  • 20
    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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  • 21
    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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  • 22
    Publication Date: 2020-05-13
    Description: Mineral dust plays an important role in the atmospheric radiation budget as well as in the ocean carbon cycle through fertilization and by ballasting of settling organic matter. However, observational records of open‐ocean dust deposition are sparse. Here, we present the spatial and temporal evolution of Saharan dust deposition over 2 years from marine sediment traps across the North Atlantic, directly below the core of the Saharan dust plume, with highest dust fluxes observed in summer. We combined the observed deposition fluxes with model simulations and satellite observations and argue that dust deposition in the Atlantic is predominantly controlled by summer rains. The dominant depositional pathway changes from wet deposition in summer to dry deposition in winter. Wet deposition has previously been suggested to increase the release of dust‐derived nutrients and their bioavailability, which may be a key contributor to surface‐ocean productivity in remote and oligotrophic parts of the oceans.
    Repository Name: EPIC Alfred Wegener Institut
    Type: Article , isiRev , info:eu-repo/semantics/article
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  • 23
    Publication Date: 2020-09-02
    Repository Name: EPIC Alfred Wegener Institut
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  • 24
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    American Geophysical Union
    In:  EPIC3AGU Fall Meeting 2020 - Online Everywhere, Online, 2020-12-01-2020-12-17American Geophysical Union
    Publication Date: 2020-12-15
    Description: The Northeast Greenland Ice Stream (NEGIS) is an important dynamic component contributing to the total mass balance of the Greenland ice sheet, as it reaches up to the central divide and drains 12% of the ice sheet. The ice stream geometry and surface velocities in the onset region of the NEGIS are not yet sufficiently well reproduced by ice sheet models. We present an assessment of the basal conditions of the onset region in a systematic analysis of airborne ultra-wideband radar data. Our data yield a new detailed model of ice-thickness distribution and basal topography in the upstream part of the ice stream. We observe a change from a smooth to a rougher bed where the ice stream widens from 10 to 60 km, and a distinct roughness anisotropy, indicating a preferred orientation of subglacial structures. The observation of off-nadir reflections that are symmetrical to the bed reflection in the radargrams suggests that these structures are elongated subglacial landforms, which in turn indicate potential streamlining of the bed. Together with basal water routing pathways, our observations hint to two different zones in this part of the NEGIS: an accelerating and smooth upstream region, which is collecting water, with reduced basal traction, and in the further downstream part, where the ice stream is slowing down and is widening, with a distribution of basal water towards the shear margins. Our findings support the hypothesis that the NEGIS is strongly interconnected to the subglacial water system in its onset region, but also to the subglacial substrate and morphology.
    Repository Name: EPIC Alfred Wegener Institut
    Type: Conference , notRev
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  • 25
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    American Geophysical Union
    In:  EPIC3Paleoceanography and Paleoclimatology, American Geophysical Union, 35, ISSN: 2572-4525
    Publication Date: 2021-02-16
    Description: Changes in ocean gateway configuration can induce basin‐scale rearrangements in ocean current characteristics. However, there is large uncertainty in the relative timing of the Oligocene/Miocene subsidence histories of the Greenland‐Scotland Ridge (GSR) and the Fram Strait (FS). By using a climate model, we investigate the temperature and salinity changes in response to the subsidence of these two key ocean gateways during early to middle Miocene. For a singular subsidence of the GSR, we detect warming and a salinity increase in the Nordic Seas and the Arctic Ocean. As convection sites shift to the north of Iceland, North Atlantic Deep Water (NADW) is formed at cooler temperatures. The associated deep ocean cooling and upwelling of deep waters to the Southern Ocean surface can cause a cooling in the southern high latitudes. These characteristic responses to the GSR deepening are independent of the FS being shallow or deep. An isolated subsidence of the FS gateway for a deep GSR shows less pronounced warming and salinity increase in the Nordic Seas. Arctic temperatures remain unaltered, but a stronger salinity increase is detected, which further increases the density of NADW. The increase in salinity enhances the contribution of NADW to the abyssal ocean at the expense of the colder southern source water component. These relative changes largely counteract each other and cause a negligible warming in the upwelling regions of the Southern Ocean.
    Repository Name: EPIC Alfred Wegener Institut
    Type: Article , isiRev , info:eu-repo/semantics/article
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  • 26
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    American Geophysical Union
    In:  EPIC3Ocean Sciences Meeting 2020, 2020-02-16-2020-02-21American Geophysical Union
    Publication Date: 2020-02-12
    Repository Name: EPIC Alfred Wegener Institut
    Type: Conference , notRev
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  • 27
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    American Geophysical Union
    In:  EPIC3Paleoceanography and Paleoclimatology, American Geophysical Union, 35(7), pp. e2019PA003773, ISSN: 2572-4525
    Publication Date: 2021-02-01
    Description: The Antarctic Circumpolar Current (ACC) is the world's largest current system connecting all three major basins of the global ocean. Our knowledge of glacial‐interglacial changes in ACC dynamics in the southeast Pacific is not well constrained and presently only based on reconstructions covering the last glacial cycle. Here we use a combination of mean sortable silt grain size of the terrigenous sediment fraction (10–63 μm, "Sortable Silt") and X‐ray fluorescence scanner‐derived Zr/Rb ratios as flow strength proxies to examine ACC variations at the Pacific entrance to the Drake Passage (DP) in the vicinity of the Subantarctic Front. Our results indicate that at the DP entrance, ACC strength varied by ~6–16% on glacial‐interglacial time scales, yielding higher current speeds during interglacial times and reduced current speeds during glacials. We provide evidence that previous observations of a reduction in DP throughflow during the last glacial period are part of a consistent pattern extending for at least the last 1.3 Ma. The orbital‐scale cyclicity follows well‐known global climate changes from prevailing ca. 41‐kyr cycles in the early part of the record (1.3 Ma to 850 ka; marine isotope stage 21) across the mid‐Pleistocene transition into the middle and late Pleistocene 100‐kyr world. A comparison to a bottom water flow record from the deep western boundary current off New Zealand (Ocean Drilling Program Site 1123) reveals anti‐phased changes between the two sites. The enhanced supply of deep water along the DP and into the Atlantic Ocean during interglacials corresponds to a weakened flow of the SW Pacific deep western boundary current.
    Repository Name: EPIC Alfred Wegener Institut
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  • 28
    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
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  • 29
    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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  • 30
    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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  • 31
    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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  • 32
    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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  • 33
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    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    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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  • 34
    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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  • 35
    facet.materialart.
    Unknown
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    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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  • 36
    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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  • 37
    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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  • 38
    facet.materialart.
    Unknown
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    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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  • 39
    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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  • 40
    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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  • 41
    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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  • 42
    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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  • 43
    facet.materialart.
    Unknown
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    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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  • 44
    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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  • 45
    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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  • 46
    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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  • 47
    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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  • 48
    facet.materialart.
    Unknown
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    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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  • 49
    facet.materialart.
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    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    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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  • 50
    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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  • 51
    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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  • 52
    facet.materialart.
    Unknown
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    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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  • 53
    facet.materialart.
    Unknown
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    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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  • 54
    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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  • 55
    facet.materialart.
    Unknown
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    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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  • 56
    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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  • 57
    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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  • 58
    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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  • 59
    facet.materialart.
    Unknown
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    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
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  • 60
    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
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  • 61
    facet.materialart.
    Unknown
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    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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  • 62
    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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  • 63
    facet.materialart.
    Unknown
    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
    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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  • 64
    facet.materialart.
    Unknown
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    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
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  • 65
    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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  • 66
    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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  • 67
    Publication Date: 2021-12-23
    Description: Methane emissions from northern high latitude wetlands constitute a major uncertainty in the atmospheric methane (CH4) budget during the Holocene. To reconstruct northern wetland methane emissions, we used an empirical model based on syntheses of observations of peat initiation from more than 3600 radiocarbon-dated basal peat ages, plant-macrofossil-derived peatland type from more than 250 peat cores from sites across the northern high latitudes, and observed CH4 emissions averaged from modern-day wetland types in order to explore the effects of wetland expansion and changes in wetland type. Peatland basal ages and plant macrofossil records showed the widespread formation of fens in major northern wetland complexes before 8000 BP. After 8000 BP, new fen formation continued, but widespread peatland succession (to bogs) and permafrost aggradation also occurred. Reconstructed CH4 emissions from peatlands increased rapidly between 10,600 BP and 6900 BP due to fen formation and expansion, then stabilized after 5000 BP at 42 ± 25 Tg CH4 y-1, as high methane-emitting fens transitioned to lower methane-emitting bogs and permafrost peatlands. Permafrost formation in northern peatlands after 1000 BP decreased CH4 emissions by 20% to 34 ± 21 Tg y-1 by the present day. Warming temperatures, changes in peatland hydrology, and permafrost thaw will likely change the magnitude of northern peatland emissions in the future.
    Repository Name: EPIC Alfred Wegener Institut
    Type: Conference , notRev , info:eu-repo/semantics/conferenceObject
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  • 68
    Publication Date: 2021-12-26
    Description: Infrastructure and anthropogenic impacts are expanding across the Arctic. A consistent record of human impact is required in order to quantify the changes and to assess climate change impacts on the communities. We derived a first panarctic satellite-based record of expanding infrastructure and anthropogenic impacts along all permafrost affected coasts (100 km buffer) within the H2020 project Nunataryuk based on Sentinel-1/2 satellite imagery. C-band synthetic aperture radar and multi-spectral information is combined through a machine learning framework. Depending on region, we identified up to 50% more information (human presence) than in OpenStreetMap. The combination with satellite records on vegetation change (specifically NDVI from Landsat since 2000) allowed quantification of recent expansion of infrastructure. Most of the expanded human presence occurred in Russia related predominantly to oil/gas industry. The majority of areas with human presence will be subject to thaw by mid-21st century based on ground temperature trends derived from the ESA CCI+ Permafrost time series (1997-2019). Of specific concern in this context are also settlements located directly at permafrost affected coasts. An efficient erosion rate monitoring scheme needs to be developed and combined with settlement records in order to assess the risk for local communities and infrastructure. Relevant progress in the framework of the ESA EO4PAC project will be discussed.
    Repository Name: EPIC Alfred Wegener Institut
    Type: Conference , notRev
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  • 69
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    American Geophysical Union
    In:  EPIC3AGU Fall Meeting 2021, Online, 2021-12-13-2021-12-17American Geophysical Union
    Publication Date: 2021-12-26
    Description: Retrogressive thaw slumps (RTS) are typical landforms indicating processes of rapid thawing and degrading permafrost. Their abundance is increasing in many regions and quantifying their dynamics is of high importance for assessing geomorphic, hydrologic, and biogeochemical impacts of climate change in the Arctic. Here we present a deep-learning (DL) based semantic segmentation framework to detect RTS, using high-resolution multi-spectral PlanetScope, topographic (ArcticDEM elevation and slope), and medium-resolution multi-temporal Landsat Trend data. We created a highly automated processing pipeline, which is designed to allow reproducible results and to be flexible for multiple input data types. The processing workflow is based on the pytorch deep-learning framework and includes a variety of different segmentation architectures (UNet, UNet++, DeepLabV3), backbones and includes common data transformation techniques such as augmentation or normalization. We tested (training, validation) our DL based model in six different regions of 100 to 300 km² size across Canada, and Siberia. We performed a regional cross-validation (5 regions training, 1 region validation) to test the spatial robustness and transferability of the algorithm. Furthermore, we tested different architectures, backbones and loss-functions to identify the best performing and most robust parameter sets. For training the models we created a database of manually digitized and validated RTS polygons. The resulting model performance varied strongly between different regions with maximum Intersection over Union (IoU) scores between 0.15 and 0.58. The strong regional variation emphasizes the need for sufficiently large training data, which is representative of the diversity of RTS types. However, the creation of good training data proved to be challenging due to the fuzzy definition and delineation of RTS. We are further continuing to improve the usability and the functionality to add further datasets and classes. We will show first results from the upscaling beyond small test areas towards large spatial clusters of extensive RTS presence e.g. Peel Plateau in NW Canada.
    Repository Name: EPIC Alfred Wegener Institut
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  • 70
    Publication Date: 2021-12-26
    Description: With the Earth’s climate rapidly warming, the Arctic represents one of the most vulnerable regions to environmental change. These northern high latitude regions experience intensified fire seasons and especially tundra fires are projected to become more frequent and severe. Fires in permafrost regions have extensive impacts, including the initiation of thermokarst (rapid thaw of ice-rich ground), as they combust the upper organic soil layers which provide insulation to the permafrost below. Rapid permafrost thaw is, thus, often observable in fire scars in the first years post-disturbance. In polygonal ice-wedge landscapes, this becomes most prevalent through melting ice wedges and degrading troughs. The further these ice wedges degrade, the more troughs will likely connect and build an extensive hydrological network with changing patterns and degrees of connectivity that influences hydrology and runoff. While subsiding troughs over melting ice wedges may host new ponds, an increasing connectivity may also subsequently lead to more drainage of ponds, which in turn can limit further thaw and help stabilize the landscape. To quantify the changes in such dynamic landscapes over large regions, highly automated methods are needed that allow extracting information on the geomorphic state and changes over time of ice-wedge trough networks from remote sensing data. We developed a computer vision algorithm to automatically derive ice-wedge polygonal networks and the current microtopography of the degrading troughs from very high resolution, airborne laserscanning-based digital terrain models. We represent the networks as graphs (a concept from the computer sciences to describe complex networks) and apply methods from graph theory to describe and quantify hydrological network characteristics of the changing landscape. In fire scars, we especially observe rapidly growing networks and fast micromorphological change in those degrading troughs. In our study, we provide a space-for-time substitution comparing fire scars throughout the Alaskan tundra of up to 70 years since the fire disturbance, to show how this type of disturbed landscape evolves over time.
    Repository Name: EPIC Alfred Wegener Institut
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  • 71
    facet.materialart.
    Unknown
    American Geophysical Union
    In:  EPIC3AGU Fall Meeting 2021, Online, 2021-12-13-2021-12-17American Geophysical Union
    Publication Date: 2021-12-26
    Description: Using our custom visualization tool for multitemporal Landsat satellite imagery we discovered, to our knowledge, an undocumented mega-landslide in far-east Siberia, which occurred in summer 2017 (https://bit.ly/2WYRLM1; 61.55°N; 170.01°E). To create and visualize this unique dataset, we processed temporal trends of multispectral indices of 〉100,000 Landsat images for a period from 2000-2019 using the freely available Google Earth Engine cloud processing platform (https://ingmarnitze.users.earthengine.app/view/hotspottcvisapp). The megaslide has a size of 3.66 km² and using the ArcticDEM data we estimate a volume movement of ~20 Mm³. With this size and volume, the landslide is among the largest globally known in recent decades. The landslide is accompanied by a smaller one (0.31 km², 1 Mm³) about 600 m further east, which already occurred in summer 2015. The large landslide caused the formation of several small lakes by blocking two valleys with debris and within newly formed crevasses near the hilltop, which are still persisting as of August 2021. As this event occurred in a remote valley far from any settlement, no visible damage to infrastructure or human livelihoods was detected. The remoteness has likely led to being not detected, like many similar, albeit a lot smaller, erosion features in the Arctic permafrost region. In this presentation we will show the main properties of the landslide, potential trigger mechanisms in the traditional sense. As this region is located along the fringes of permafrost presence we will discuss its potential connection to the rapidly warming climate in the high latitudes. Further, we will discuss how such a large event remained undetected for several years. We discuss and highlight the value of our landscape change visualization tool based on Landsat trend analysis (see Nitze et al., AGU 2020), which helped us to identify this extreme event. With more and more available data sources, this tool in addition to automated image analysis (e.g. deep-learning) or seismic analysis will help to uncover the hidden processes and dynamics of the Earth’s surface.
    Repository Name: EPIC Alfred Wegener Institut
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  • 72
    facet.materialart.
    Unknown
    American Geophysical Union
    In:  EPIC3AGU Fall Meeting 2021, Online, 2021-12-13-2021-12-17American Geophysical Union
    Publication Date: 2021-12-26
    Description: Several decades of research have provided insight into patterns of and controls on thermokarst initiation and expansion, yet studies tend to focus on individual types of thermokarst (i.e., thaw lake formation and subsequent drainage) in particular regions. Today, we are left with uneven knowledge about abrupt permafrost thaw both conceptually and regionally. The goal of this presentation is to summarize recent advancements in monitoring thermokarst and its impact on soil, vegetation, and water while also framing a call to action for the next decade of research. Over the next decade, permafrost researchers must align their efforts on several fronts to not only increase our knowledge about changing permafrost but to align this knowledge with key community and policy needs. To support climate change planning and adaptation, northern communities need future thaw vulnerability mapped at scales relevant to their needs, which will require a suite of downscaled and new mapping and remote sensing products. Thermokarst predisposition maps based on circumpolar datasets greatly overestimate the area vulnerable to thermokarst, which can lead to poor planning and climate anxiety. In some situations, existing mapping products may be useful for downscaling with more detailed input data. In other situations, entirely new approaches may be required to support local action. A second key need for community relevant research is the ability to detect and monitor early warning indicators of thermokarst. Such information is needed to support scenario planning and to help mitigate the risks to social, cultural, and physical infrastructure created by permafrost change. We are evaluating the potential for using changes in vegetation, wetting/drying and topography as early warning indicators of thermokarst, all of which can be remotely sensed. Finally, integrating fine-scale disturbances such as thermokarst into large scale models remains a key challenge but critical for supporting sound climate policy. While a diversity of permafrost modeling approaches is necessary, we outline guiding principles that will help enhance model comparisons, assimilation of simulated data across spatiotemporal scales, and the ability for policy decisions to be rapidly informed by emerging science on permafrost change.
    Repository Name: EPIC Alfred Wegener Institut
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  • 73
    Publication Date: 2020-09-03
    Print ISSN: 2169-897X
    Electronic ISSN: 2169-8996
    Topics: Geosciences , Physics
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  • 74
    Publication Date: 2020-09-01
    Print ISSN: 2169-8953
    Electronic ISSN: 2169-8961
    Topics: Geosciences , Biology
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  • 75
    Publication Date: 2020-09-06
    Print ISSN: 2169-897X
    Electronic ISSN: 2169-8996
    Topics: Geosciences , Physics
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  • 76
    Publication Date: 2020-09-01
    Print ISSN: 2169-9313
    Electronic ISSN: 2169-9356
    Topics: Geosciences , Physics
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  • 77
  • 78
    Publication Date: 2020-08-25
    Print ISSN: 0094-8276
    Electronic ISSN: 1944-8007
    Topics: Geosciences , Physics
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  • 79
    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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  • 80
    Publication Date: 2020-09-01
    Print ISSN: 2169-8953
    Electronic ISSN: 2169-8961
    Topics: Geosciences , Biology
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  • 81
    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
    Electronic ISSN: 1365-2966
    Topics: Physics
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  • 82
    Publication Date: 2020-08-25
    Description: Forest degradation may be as widespread as deforestation in the Amazon, but its impact on energy, carbon, and water fluxes is less well understood.
    Print ISSN: 0096-3941
    Electronic ISSN: 2324-9250
    Topics: Geosciences
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  • 83
    Publication Date: 2020-08-25
    Description: This month’s issue of Eos shows how scientists can sometimes get a better look at something by stepping far—much, much farther—away.
    Print ISSN: 0096-3941
    Electronic ISSN: 2324-9250
    Topics: Geosciences
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  • 84
    Publication Date: 2020-10-01
    Print ISSN: 2169-9097
    Electronic ISSN: 2169-9100
    Topics: Geosciences , Physics
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  • 85
    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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  • 86
    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
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  • 87
  • 88
    Publication Date: 2020-09-01
    Print ISSN: 0886-6236
    Electronic ISSN: 1944-9224
    Topics: Biology , Chemistry and Pharmacology , Geography , Geosciences , Physics
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  • 89
  • 90
    Publication Date: 2020-08-26
    Description: The Fujiwhara effect—complex interactions between large storms nearby each other—can steer hurricanes and tropical storms but doesn’t typically create colossal tempests.
    Print ISSN: 0096-3941
    Electronic ISSN: 2324-9250
    Topics: Geosciences
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  • 91
    Publication Date: 2020-08-26
    Description: Air temperatures in coastal ecosystems of Australia routinely exceed the optimum range for photosynthesis, hindering plants’ ability to take up atmospheric carbon.
    Print ISSN: 0096-3941
    Electronic ISSN: 2324-9250
    Topics: Geosciences
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  • 92
    Publication Date: 2020-08-26
    Description: A tool from dynamic systems theory is helping atmospheric scientists identify how dust and moisture mix over West Africa.
    Print ISSN: 0096-3941
    Electronic ISSN: 2324-9250
    Topics: Geosciences
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  • 93
    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
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  • 94
    Publication Date: 2020-10-01
    Print ISSN: 2169-9380
    Electronic ISSN: 2169-9402
    Topics: Geosciences , Physics
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  • 95
    Publication Date: 2020-09-25
    Electronic ISSN: 1525-2027
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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  • 96
    Publication Date: 2020-09-05
    Print ISSN: 0094-8276
    Electronic ISSN: 1944-8007
    Topics: Geosciences , Physics
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  • 97
    Publication Date: 2020-09-29
    Print ISSN: 2169-9275
    Electronic ISSN: 2169-9291
    Topics: Geosciences , Physics
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  • 98
    Publication Date: 2020-09-05
    Print ISSN: 0094-8276
    Electronic ISSN: 1944-8007
    Topics: Geosciences , Physics
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  • 99
    Publication Date: 2020-09-02
    Print ISSN: 0094-8276
    Electronic ISSN: 1944-8007
    Topics: Geosciences , Physics
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  • 100
    Publication Date: 2020-08-31
    Print ISSN: 0094-8276
    Electronic ISSN: 1944-8007
    Topics: Geosciences , Physics
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