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  • Wiley  (159,371)
  • International Union of Crystallography  (35,721)
  • Irkutsk : Ross. Akad. Nauk, Sibirskoe Otd., Inst. Zemnoj Kory
  • Krefeld : Geologischer Dienst Nordhein-Westfalen
  • Public Library of Science (PLoS)
  • 2020-2023  (108)
  • 2020-2022  (41,011)
  • 2005-2009  (142,764)
  • 1950-1954  (11,217)
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  • 1
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    Cold Air Outbreaks in Fram Strait: Climatology, Trends, and Observations During an Extreme Season in 2020 (2022)
    Wiley
    In:  EPIC3Journal of Geophysical Research-Atmospheres, Wiley, 127(3), pp. 1-18, ISSN: 0148-0227
    Details
    Publication Date: 2022-02-28
    Description: Fram Strait in the northern North Atlantic is a key region for marine cold air outbreaks (MCAOs), southward discharges of polar air under northerly air flow, which have a strong impact on air-sea heat fluxes, boundary layer processes and severe weather. This study investigates climatologies and decadal trends of Fram Strait MCAOs of different intensity classes based on the ERA5 reanalysis product for 1979–2020. Among striking interannual variability, it is shown that the main MCAO season is December through March, when MCAOs occur around 2/3 of the time. We report on significant decadal MCAO decreases in December and January, and a significant increase in March. While the mid-winter decrease is mainly related to the different paces of warming between the surface and the lower atmosphere, the increase in March can be related to changes in synoptic circulation patterns. As an explanation for the latter, a possible feedback between retreating Barents Sea sea ice, enhanced cyclonic activity and Fram Strait MCAOs is postulated. Exemplifying the trend toward stronger MCAOs during March, the study details the recordbreaking MCAO season in early 2020, and an observational case study of an extreme MCAO event in March 2020 is conducted. Thereby, radiosonde observations are combined with kinematic air back-trajectories to provide rare observational evidence for the diabatic cooling and drying during the MCAO preconditioning phase.
    Repository Name: EPIC Alfred Wegener Institut
    Type: Article , isiRev
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  • 2
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    Reply to ‘Challenging the hypothesis of an arctic ocean lake during recent glacial episodes’ by Hillaire‐Marcel, et al (2022)
    Wiley
    In:  EPIC3Journal of Quaternary Science, Wiley, 1-4, ISSN: 0267-8179
    Details
    Publication Date: 2022-04-24
    Description: Hillaire‐Marcelet al. bring forward several physical and geochemical arguments against our finding of an Arctic glaciolacustrine system in the past. In brief, we find that a physical approach to further test our hypothesis should additionally consider the actual bathymetry of the Greenland–Scotland Ridge (GSR), the density maximum of freshwater at 3–4°C, the sensible heat flux from rivers, and the actual volumes that are being mixed and advected. Their geochemical considerations acknowledge our original argument, but they also add a number of assumptions that are neither required to explain the observations, nor do they correspond to the lithology of the sediments. Rather than being additive in nature, their arguments of high particle flux, low particle flux, export of 230Th and accumulation of 230Th, are mutually exclusive. We first address the arguments above, before commenting on some misunderstandings of our original claim in their contribution, especially regarding our dating approach.
    Repository Name: EPIC Alfred Wegener Institut
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  • 3
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    Multiple drivers and controls of pockmark formation across the Canterbury Margin, New Zealand (2022)
    Wiley
    In:  EPIC3Basin Research, Wiley, ISSN: 0950-091X
    Details
    Publication Date: 2022-05-03
    Description: Shallow seabed depressions attributed to focused fluid seepage, known as pock- marks, have been documented in all continental margins. In this study, we dem- onstrate how pockmark formation can be the result of a combination of multiple factors— fluid type, overpressures, seafloor sediment type, stratigraphy and bot- tom currents. We integrate multibeam echosounder and seismic reflection data, sediment cores and pore water samples, with numerical models of groundwa- ter and gas hydrates, from the Canterbury Margin (off New Zealand). More than 6800 surface pockmarks, reaching densities of 100 per km2, and an undefined number of buried pockmarks, are identified in the middle to outer shelf and lower continental slope. Fluid conduits across the shelf and slope include shal- low to deep chimneys/pipes. Methane with a biogenic and/or thermogenic origin is the main fluid forming flow and escape features, although saline and fresh- ened groundwaters may also be seeping across the slope. The main drivers of fluid flow and seepage are overpressure across the slope generated by sediment loading and thin sediment overburden above the overpressured interval in the outer shelf. Other processes (e.g. methane generation and flow, a reduction in hydrostatic pressure due to sea- level lowering) may also account for fluid flow and seepage features, particularly across the shelf. Pockmark occurrence coin- cides with muddy sediments at the seafloor, whereas their planform is elongated by bottom currents.
    Repository Name: EPIC Alfred Wegener Institut
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  • 4
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    Assessing the rate of crustal extension by 2D sequential restoration analysis: A case study from the active portion of the Malta Escarpment (2022)
    Wiley
    Details
    Publication Date: 2022-03-16
    Description: Tectono-stratigraphic interpretation and sequential restoration modelling was performed over two high-resolution seismic profiles crossing the Western Ionian Basin of southern Italy. This analysis was undertaken in order to provide greater insights and a more reliable assessment of the deformation rate affecting the area. Offshore seismic profiling illuminates the sub-seafloor setting where a belt of active normal faults slice across the foot of the Malta Escarpment, a regional-scale structural boundary inherited from the Permo-Triassic palaeotectonic setting. A sequential restoration workflow was established to back-deform the entire investigated sector with the primary aim of analysing the deformation history of the three major normal faults affecting the area. Restoration of the tectono-stratigraphic model reveals how deformation rates evolved through time. In the early stage, the studied area experienced a significant deformation with the horizontal component prevailing over the vertical element. In this context, the three major faults contribute to only one third of the total deformation. The overall throw and extension then notably reduced through time towards the present day and, since the middle Pliocene, ongoing crustal deformation is accommodated almost entirely by the three major normal faults. Unloading and decompaction indicate that when compared to the unrestored seismic sections, a revision and a reduction of roughly one third of the vertical displacement of the faults offset is required. This analysis ultimately allows us to better understand the seismic potential of the region.
    Description: Published
    Description: 321-341
    Description: 2T. Deformazione crostale attiva
    Description: JCR Journal
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 5
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    Always ready? Primary production of Arctic phytoplankton at the end of the polar night (2022)
    Wiley
    In:  EPIC3Limnology and Oceanography Letters, Wiley, 7(2), pp. 167-174, ISSN: 2378-2242
    Details
    Publication Date: 2022-03-25
    Description: The end of the polar night with the concurrent onset of photosynthetic biomass production ultimately leads to the spring bloom, which represents the most important event of primary production for the Arctic marine ecosystem. This dataset shows, for the first time, significant in situ biomass accumulation during the dark–light transition in the high Arctic, as well as the earliest recorded positive net primary production rates together with constant chlorophyll a-normalized potential for primary production through winter and spring. The results indicate a high physiological capacity to perform photosynthesis upon re-illumination, which is in the same range as that observed during the spring bloom. Put in context with other data, the results of this study indicate that also active cells originating from the low winter standing stock in the water column, rather than solely resting stages from the sediment, can seed early spring bloom assemblages.
    Repository Name: EPIC Alfred Wegener Institut
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  • 6
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    Geofluids Hosted in the Deep Crust: From Systematics to Parametrization of their Significance (2022)
    Wiley
    Details
    Publication Date: 2022-02-17
    Description: Free access at https://onlinelibrary.wiley.com/doi/10.1111/1755-6724.14824
    Description: Earthquake is a sudden release of energy due to fault motions. The severity of the damages can be minimized by development of a culture of prevention which includes the Seismic Hazard Assessment, microzonation studies and appropriate building codes. Earthquake risk assessment methods require seismo tectonic information usually organized in earthquake catalogues utilized in Probabilistic Seismic Hazard Assessment (PSHA) based on initial work by Cornell (1968), where probability distributions for magnitudes and source site distances reported in earthquake catalogues were utilized for the first time. In following years the method furtherly improved reporting an upper bound on the earthquake magnitude in each region avoiding the inclusion of unrealistically big earthquakes. A different approach has been followed in Countries characterized by significant incompletenesses in available earthquake catalogues. In these places the Deterministic Seismic Hazard Assessment (DSHA) methods have been often utilized. In particular the DSHA takes into account the maximum possible earthquake to evaluate the intensity of seismic ground motion distribution at a site by taking account the seismotectonic setup of the area. A deepening in the knowledge of seismotectonics and of morphostructural features of the studied area has been carried out in pattern recognition studies (Gelfand et al., 1976 and references therein). More updated applications named Neo-Deterministic Seismic Hazard Assessment (NDSHA) proposed by Wang et al. (2021) also consider morphostructural zoning which, in turn, considers nodes (fractured areas), lineaments and topographical features like the maximal elevation and the minimal elevation of the studied area. The steepness of topographic surfaces and sharp variations in morphostructural parameters indicate high tectonic activity. Some geological features are also presently utilized in PSHA methods in some Countries and considers basic parameters like the top and the bottom of seismogenic layers deduced by faults geometry within the frame of the Earthquake Rupture Forecasting (Bird and Liu, 2007).
    Description: Published
    Description: 31-33
    Description: 9T. Geochimica dei fluidi applicata allo studio e al monitoraggio di aree sismiche
    Description: JCR Journal
    Keywords: probabilistic seismic hazard assessment, deterministic seismic hazard assessment, helium isotopes, geochemical prospection, earthquake precursors ; seismic hazard estimation by geochemical methods
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 7
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    Chronology of the Mediterranean sea‐level highstand during the Last Interglacial: a critical review of the U/Th‐dated deposits (2022)
    Wiley
    Details
    Publication Date: 2022-02-21
    Description: Relative sea‐level (RSL) evolution during Marine Isotopic Stage (MIS) 5 in the Mediterranean basin is still not fully understood despite a plethora of morphological, stratigraphic and geochronological studies carried out on highstand deposits of this area. In this review we assembled a database of 323 U/Th‐dated samples (e.g. corals, molluscs, speleothems) which were used to chronologically constrain RSL evolution within MIS 5. The application of strict geochemical criteria to the U/Th samples indicates that only ~33% of data available for the Mediterranean Sea can be considered ‘reliable’. Most of these data (~65%) refer to the MIS 5e highstand, while only ~17% could be related to the MIS 5a. No attribution to MIS 5c can be unequivocally supported. Nevertheless, the resulting framework does not allow us to define a satisfactory RSL trend during the MIS 5e highstand and subsequent MIS 5 substages. Overall, the proposed selection of reliable/unreliable data would be useful for detecting areas where MIS 5 substage attributions are not supported by confident U/Th chronological data and thus the related reconstructions need to be revised. In this regard, the resulting framework calls for a reappraisal and re‐examination of the Mediterranean records with advanced geochronological methodologies.
    Description: Published
    Description: 1174-1189
    Description: 5A. Ricerche polari e paleoclima
    Description: JCR Journal
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  • 8
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    Forebulge migration in the foreland basin system of the central‐southern Apennine fold‐thrust belt (Italy): New high‐resolution Sr‐isotope dating constraints (2022)
    Wiley
    Details
    Publication Date: 2022-02-25
    Description: The Apennines are a retreating collisional belt where the foreland basin system, across large domains, is floored by a subaerial forebulge unconformity developed due to forebulge uplift and erosion. This unconformity is overlain by a diachronous sequence of three lithostratigraphic units made of (a) shallow-water carbonates, (b) hemipelagic marls and shales and (c) siliciclastic turbidites. Typically, the latter two have been interpreted regionally as the onset of syn-orogenic deposition in the foredeep depozone, whereas little attention has been given to the underlying unit. Accordingly, the rate of migration of the central-southern Apennine fold-thrust beltforeland basin system has been constrained, so far, exclusively considering the age of the hemipelagites and turbidites, which largely post-date the onset of foredeep depozone. In this work, we provide new high-resolution ages obtained by strontium isotope stratigraphy applied to calcitic bivalve shells sampled at the base of the first syn-orogenic deposits overlying the Eocene-Cretaceous pre-orogenic substratum. Integration of our results with published data indicates progressive rejuvenation of the strata sealing the forebulge unconformity towards the outer portions of the foldthrust belt. In particular, the age of the forebulge unconformity linearly scales with the pre-orogenic position of the analysed sites, pointing to an overall constant migration velocity of the forebulge wave in the last 25 Myr.
    Description: Published
    Description: 2817-2836
    Description: 6A. Geochimica per l'ambiente e geologia medica
    Description: JCR Journal
    Keywords: central-southern Apennines (Italy) ; fold-thrust belt ; forebulge ; foredeep
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 9
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    A message from the ‘underground forge of the gods’: history and current eruptions at Mt Etna (2022)
    Wiley
    Details
    Publication Date: 2022-01-11
    Description: Mt Etna has made headlines over the last weeks and months with spectacular eruptions, some of them highly explosive. This type of paroxysmal eruptive behaviour is characteristic of Etna’s activity over the past few decades and so it is no surprise that Etna is among the most active volcanoes worldwide. Etna is well-known for its extraordinary geology and due to its repeated eruptive activity it provides a continuous supply of new scientific opportunities to understand the inner workings of large basaltic volcanic systems. In addition to its scientific value, Etna is also a world famous tourist attraction and has been listed as a UNESCO World Heritage site in 2013 for its geological and cultural value and not least for its fine agricultural products. Etna’s status as an iconic volcano is not a recent phenomenon; in fact, Etna has been a literary fixture for at least 3000 years, giving rise to many ancient myths and legends that mark it as a special place, deserving of human respect. From the ancient eruptions to the latest events in February–April 2021, people try to explain and understand the processes that occur within and beneath the volcano. In this article, we briefly summarize the recent eruptive activity of Etna as well as the ancient myths and legends that surround this volcano, from the underground forge of Hephaestus to the adventures of Odysseus, all the way to the benefits and dangers the volcano provides to those living on its flanks today.
    Description: Published
    Description: 141-149
    Description: 2TM. Divulgazione Scientifica
    Description: N/A or not JCR
    Keywords: Etna, mythology, 2021 paroxysms, economy ; 04.08. Volcanology
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 10
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    Sub‐micrometer focusing setup for high‐pressure crystallography at the Extreme Conditions beamline at PETRA III (2022)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2022-06-24
    Description: Scientific tasks aimed at decoding and characterizing complex systems and processes at high pressures set new challenges for modern X‐ray diffraction instrumentation in terms of X‐ray flux, focal spot size and sample positioning. Presented here are new developments at the Extreme Conditions beamline (P02.2, PETRA III, DESY, Germany) that enable considerable improvements in data collection at very high pressures and small scattering volumes. In particular, the focusing of the X‐ray beam to the sub‐micrometer level is described, and control of the aberrations of the focusing compound refractive lenses is made possible with the implementation of a correcting phase plate. This device provides a significant enhancement of the signal‐to‐noise ratio by conditioning the beam shape profile at the focal spot. A new sample alignment system with a small sphere of confusion enables single‐crystal data collection from grains of micrometer to sub‐micrometer dimensions subjected to pressures as high as 200 GPa. The combination of the technical development of the optical path and the sample alignment system contributes to research and gives benefits on various levels, including rapid and accurate diffraction mapping of samples with sub‐micrometer resolution at multimegabar pressures.
    Description: Facing the challenges of X‐ray diffraction from tiny samples subjected to multimegabar pressures, instrumentation developments are presented that enable, among other studies, single‐crystal data collection from micrometer‐ to sub‐micrometer‐sized grains. The developments are based on a sub‐micrometer beam capability employing compound refractive lenses operating with a phase correcting plate and a precise motorization solution.
    Keywords: ddc:548
    Language: English
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  • 11
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    Larval transport pathways from three prominent sand lance habitats in the Gulf of Maine (2022)
    Wiley
    Details
    Publication Date: 2022-06-27
    Description: © The Author(s), 2022. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Suca, J., Ji, R., Baumann, H., Pham, K., Silva, T., Wiley, D., Feng, Z., & Llopiz, J. Larval transport pathways from three prominent sand lance habitats in the Gulf of Maine. Fisheries Oceanography, 31(3), (2022): 333– 352, https://doi.org/10.1111/fog.12580.
    Description: Northern sand lance (Ammodytes dubius) are among the most critically important forage fish throughout the Northeast US shelf. Despite their ecological importance, little is known about the larval transport of this species. Here, we use otolith microstructure analysis to estimate hatch and settlement dates of sand lance and then use these measurements to parametrize particle tracking experiments to assess the source–sink dynamics of three prominent sand lance habitats in the Gulf of Maine: Stellwagen Bank, the Great South Channel, and Georges Bank. Our results indicate the pelagic larval duration of northern sand lance lasts about 2 months (range: 50–84 days) and exhibit a broad range of hatch and settlement dates. Forward and backward particle tracking experiments show substantial interannual variability, yet suggest transport generally follows the north to south circulation in the Gulf of Maine region. We find that Stellwagen Bank is a major source of larvae for the Great South Channel, while the Great South Channel primarily serves as a sink for larvae from Stellwagen Bank and Georges Bank. Retention is likely the primary source of larvae on Georges Bank. Retention within both Georges Bank and Stellwagen Bank varies interannually in response to changes in local wind events, while the Great South Channel only exhibited notable retention in a single year. Collectively, these results provide a framework to assess population connectivity among these sand lance habitats, which informs the species' recruitment dynamics and impacts its vulnerability to exploitation.
    Description: Funding came from the National Oceanic and Atmospheric Administration Woods Hole Sea Grant Program (Woods Hole Sea Grant, Woods Hole Oceanographic Institution, NA18OAR4170104, Project No. R/O-57; RJ, HB, and JKL), the Bureau of Ocean Energy Management (IA agreement M17PG0019; DNW, HB, and JKL) including a subaward via the National Marine Sanctuary Foundation (18-11-B-203), and a National Science Foundation Long-term Ecological Research grant for the Northeast US Shelf Ecosystem (OCE 1655686; RJ and JKL). JJS was funded by the National Science Foundation Graduate Research Fellowship program.
    Keywords: Gulf of Maine ; larval retention ; otolith microstructure ; particle tracking ; population connectivity ; sand lance
    Repository Name: Woods Hole Open Access Server
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  • 12
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    Temporal correlations among demographic parameters are ubiquitous but highly variable across species. (2022)
    Wiley
    Details
    Publication Date: 2022-08-31
    Description: © The Author(s), 2022. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Fay, R., Hamel, S., van de Pol, M., Gaillard, J.-M., Yoccoz, N. G., Acker, P., Authier, M., Larue, B., Le Coeur, C., Macdonald, K. R., Nicol-Harper, A., Barbraud, C., Bonenfant, C., Van Vuren, D. H., Cam, E., Delord, K., Gamelon, M., Moiron, M., Pelletier, F., Rotella, J., Teplitsky, C., Visser, M. E., Wells, C. P., Wheelwright, N. T., Jenouvrier, S., & Saether, B.-E. Temporal correlations among demographic parameters are ubiquitous but highly variable across species. Ecology Letters, 25(7), (2022): 1640-1654, https://doi.org/10.1111/ele.14026.
    Description: Temporal correlations among demographic parameters can strongly influence population dynamics. Our empirical knowledge, however, is very limited regarding the direction and the magnitude of these correlations and how they vary among demographic parameters and species’ life histories. Here, we use long-term demographic data from 15 bird and mammal species with contrasting pace of life to quantify correlation patterns among five key demographic parameters: juvenile and adult survival, reproductive probability, reproductive success and productivity. Correlations among demographic parameters were ubiquitous, more frequently positive than negative, but strongly differed across species. Correlations did not markedly change along the slow-fast continuum of life histories, suggesting that they were more strongly driven by ecological than evolutionary factors. As positive temporal demographic correlations decrease the mean of the long-run population growth rate, the common practice of ignoring temporal correlations in population models could lead to the underestimation of extinction risks in most species.
    Description: This project was funded by the CNRS, including a long-term support by the OSU-OREME. Data collection for Weddell seals was supported by the National Science Foundation, Division of Polar Programs under grant number ANT-1640481 to J.J. Rotella, R.A. Garrott and D.B. Siniff and prior NSF Grants to R. A. Garrott, J. J. Rotella, D. B. Siniff and J. Ward Testa. Stéphanie Jenouvrier acknowledges the support of the NSF 1840058.
    Keywords: capture-recapture ; demographic correlation ; demography ; environmental stochasticity ; slow-fast continuum ; stochastic population dynamics ; temporal covariation
    Repository Name: Woods Hole Open Access Server
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  • 13
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    Segment number threshold determines juvenile onset of germline cluster expansion in Platynereis dumerilii (2022)
    Wiley
    Details
    Publication Date: 2022-10-27
    Description: © The Author(s), 2021. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Kuehn, E., Clausen, D. S., Null, R. W., Metzger, B. M., Willis, A. D., & Ozpolat, B. D. Segment number threshold determines juvenile onset of germline cluster expansion in Platynereis dumerilii. Journal of Experimental Zoology Part B: Molecular and Developmental Evolution, (2021.): 1-16, https://doi.org/10.1002/jez.b.23100.
    Description: Development of sexual characters and generation of gametes are tightly coupled with growth. Platynereis dumerilii is a marine annelid that has been used to study germline development and gametogenesis. P. dumerilii has germ cell clusters found across the body in the juvenile worms, and the clusters eventually form the gametes. Like other segmented worms, P. dumerilii grows by adding new segments at its posterior end. The number of segments reflect the growth state of the worms and therefore is a useful and measurable growth state metric to study the growth-reproduction crosstalk. To understand how growth correlates with progression of gametogenesis, we investigated germline development across several developmental stages. We discovered a distinct transition period when worms increase the number of germline clusters at a particular segment number threshold. Additionally, we found that keeping worms short in segment number, by manipulating environmental conditions or via amputations, supported a segment number threshold requirement for germline development. Finally, we asked if these clusters in P. dumerilii play a role in regeneration (as similar free-roaming cells are observed in Hydra and planarian regeneration) and found that the clusters were not required for regeneration in P. dumerilii, suggesting a strictly germline nature. Overall, these molecular analyses suggest a previously unidentified developmental transition dependent on the growth state of juvenile P. dumerilii leading to substantially increased germline expansion.
    Description: Research reported in this publication was supported by the National Institute of General Medical Sciences of the National Institutes of Health under Award Number R35GM138008 (to BDÖ) and R35GM133420 (to ADW) and Hibbitt Startup Funds (to BDÖ).
    Keywords: Annelida ; Critical size ; Developmental transition ; Gametogenesis ; Sexual reproduction
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  • 14
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    Impoundment increases methane emissions in Phragmites‐invaded coastal wetlands (2022)
    Wiley
    Details
    Publication Date: 2022-10-27
    Description: © The Author(s), 2022. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Sanders‐DeMott, R., Eagle, M., Kroeger, K., Wang, F., Brooks, T., Suttles, J., Nick, S., Mann, A., & Tang, J. Impoundment increases methane emissions in Phragmites‐invaded coastal wetlands. Global Change Biology, 28(15), (2022): 4539– 4557. https://doi.org/10.1111/gcb.16217.
    Description: Saline tidal wetlands are important sites of carbon sequestration and produce negligible methane (CH4) emissions due to regular inundation with sulfate-rich seawater. Yet, widespread management of coastal hydrology has restricted tidal exchange in vast areas of coastal wetlands. These ecosystems often undergo impoundment and freshening, which in turn cause vegetation shifts like invasion by Phragmites, that affect ecosystem carbon balance. Understanding controls and scaling of carbon exchange in these understudied ecosystems is critical for informing climate consequences of blue carbon restoration and/or management interventions. Here, we (1) examine how carbon fluxes vary across a salinity gradient (4–25 psu) in impounded and natural, tidally unrestricted Phragmites wetlands using static chambers and (2) probe drivers of carbon fluxes within an impounded coastal wetland using eddy covariance at the Herring River in Wellfleet, MA, United States. Freshening across the salinity gradient led to a 50-fold increase in CH4 emissions, but effects on carbon dioxide (CO2) were less pronounced with uptake generally enhanced in the fresher, impounded sites. The impounded wetland experienced little variation in water-table depth or salinity during the growing season and was a strong CO2 sink of −352 g CO2-C m−2 year−1 offset by CH4 emission of 11.4 g CH4-C m−2 year−1. Growing season CH4 flux was driven primarily by temperature. Methane flux exhibited a diurnal cycle with a night-time minimum that was not reflected in opaque chamber measurements. Therefore, we suggest accounting for the diurnal cycle of CH4 in Phragmites, for example by applying a scaling factor developed here of ~0.6 to mid-day chamber measurements. Taken together, these results suggest that although freshened, impounded wetlands can be strong carbon sinks, enhanced CH4 emission with freshening reduces net radiative balance. Restoration of tidal flow to impounded ecosystems could limit CH4 production and enhance their climate regulating benefits.
    Description: This project was supported by USGS-NPS Natural Resources Preservation Program #2021-07, U.S. Geological Survey Coastal & Marine Hazards and Resources Program and the USGS Land Change Science Program's LandCarbon program, and NOAA National Estuarine Research Reserve Science Collaborative NA14NOS4190145. R Sanders-DeMott was supported by a USGS Mendenhall Fellowship and partnership with Restore America's Estuaries.
    Keywords: Blue carbon ; Coastal wetland ; Dike ; Eddy covariance ; Impoundment ; Methane ; Net ecosystem exchange ; Phragmites ; Restoration ; Static chambers
    Repository Name: Woods Hole Open Access Server
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  • 15
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    Diel light cycles affect phytoplankton competition in the global ocean (2022)
    Wiley
    Details
    Publication Date: 2022-10-27
    Description: © The Author(s), 2022. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Tsakalakis, I., Follows, M. J., Dutkiewicz, S., Follett, C. L., & Vallino, J. J. Diel light cycles affect phytoplankton competition in the global ocean. Global Ecology and Biogeography, 31(9), (2022): 1838-1849, https://doi.org/10.1111/geb.13562.
    Description: Aim Light, essential for photosynthesis, is present in two periodic cycles in nature: seasonal and diel. Although seasonality of light is typically resolved in ocean biogeochemical–ecosystem models because of its significance for seasonal succession and biogeography of phytoplankton, the diel light cycle is generally not resolved. The goal of this study is to demonstrate the impact of diel light cycles on phytoplankton competition and biogeography in the global ocean. Location Global ocean. Major taxa studied Phytoplankton. Methods We use a three-dimensional global ocean model and compare simulations of high temporal resolution with and without diel light cycles. The model simulates 15 phytoplankton types with different cell sizes, encompassing two broad ecological strategies: small cells with high nutrient affinity (gleaners) and larger cells with high maximal growth rate (opportunists). Both are grazed by zooplankton and limited by nitrogen, phosphorus and iron. Results Simulations show that diel cycles of light induce diel cycles in limiting nutrients in the global ocean. Diel nutrient cycles are associated with higher concentrations of limiting nutrients, by 100% at low latitudes (−40° to 40°), a process that increases the relative abundance of opportunists over gleaners. Size classes with the highest maximal growth rates from both gleaner and opportunist groups are favoured by diel light cycles. This mechanism weakens as latitude increases, because the effects of the seasonal cycle dominate over those of the diel cycle. Main conclusions Understanding the mechanisms that govern phytoplankton biogeography is crucial for predicting ocean ecosystem functioning and biogeochemical cycles. We show that the diel light cycle has a significant impact on phytoplankton competition and biogeography, indicating the need for understanding the role of diel processes in shaping macroecological patterns in the global ocean.
    Description: Simons Collaboration on Computational Biogeochemical Modeling of Marine Ecosystems supported M.J.F. and S.D. on CBIOMES grant #549931; C.L.F. on CBIOMES grants #827829 and #553242; and J.J.V. and I.T. on CBIOMES grant #549941. The National Science Foundation supported I.T. and J.J.V. on award #1558710 and J.J.V. on awards #1637630, #1655552 and #1841599.
    Keywords: Biogeography ; Diel light cycle ; Global ocean ; Modelling ; Nutrient cycles ; Phytoplankton ; Resource competition
    Repository Name: Woods Hole Open Access Server
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  • 16
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    Tail-dependent spatial synchrony arises from nonlinear driver-response relationships (2022)
    Wiley
    Details
    Publication Date: 2022-10-20
    Description: © The Author(s), 2022. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Walter, J. A., Castorani, M. C. N., Bell, T. W., Sheppard, L. W., Cavanaugh, K. C., & Reuman, D. C. Tail-dependent spatial synchrony arises from nonlinear driver-response relationships. Ecology Letters, 25, (2022): 1189– 1201, https://doi.org/10.1111/ele.13991.
    Description: Spatial synchrony may be tail-dependent, that is, stronger when populations are abundant than scarce, or vice-versa. Here, ‘tail-dependent’ follows from distributions having a lower tail consisting of relatively low values and an upper tail of relatively high values. We present a general theory of how the distribution and correlation structure of an environmental driver translates into tail-dependent spatial synchrony through a non-linear response, and examine empirical evidence for theoretical predictions in giant kelp along the California coastline. In sheltered areas, kelp declines synchronously (lower-tail dependence) when waves are relatively intense, because waves below a certain height do little damage to kelp. Conversely, in exposed areas, kelp is synchronised primarily by periods of calmness that cause shared recovery (upper-tail dependence). We find evidence for geographies of tail dependence in synchrony, which helps structure regional population resilience: areas where population declines are asynchronous may be more resilient to disturbance because remnant populations facilitate reestablishment.
    Description: This research was supported by NSF-OCE awards 2023555, 2023523, 2140335, 2023474, and the James S McDonnell Foundation. This project used data developed through the Santa Barbara Coastal Long Term Ecological Research project, funded through NSF-OCE 1831937.
    Keywords: Copula ; Disturbance ; Giant kelp ; Macrocystis pyrifera ; Nutrients ; Stability ; Synchrony ; Waves
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  • 17
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    Synchronous-clock range-angle relative acoustic navigation: a unified approach to multi-AUV localization, command, control, and coordination (2022)
    Wiley
    Details
    Publication Date: 2022-10-20
    Description: © The Author(s), 2022. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Rypkema, N., Schmidt, H., & Fischell, E. Synchronous-clock range-angle relative acoustic navigation: a unified approach to multi-AUV localization, command, control, and coordination. Journal of Field Robotics, 2(1), (2022): 774–806, https://doi.org/10.55417/fr.2022026.
    Description: This paper presents a scalable acoustic navigation approach for the unified command, control, and coordination of multiple autonomous underwater vehicles (AUVs). Existing multi-AUV operations typically achieve coordination manually by programming individual vehicles on the surface via radio communications, which becomes impractical with large vehicle numbers; or they require bi-directional intervehicle acoustic communications to achieve limited coordination when submerged, with limited scalability due to the physical properties of the acoustic channel. Our approach utilizes a single, periodically broadcasting beacon acting as a navigation reference for the group of AUVs, each of which carries a chip-scale atomic clock and fixed ultrashort baseline array of acoustic receivers. One-way travel-time from synchronized clocks and time-delays between signals received by each array element allow any number of vehicles within receive distance to determine range, angle, and thus determine their relative position to the beacon. The operator can command different vehicle behaviors by selecting between broadcast signals from a predetermined set, while coordination between AUVs is achieved without intervehicle communication by defining individual vehicle behaviors within the context of the group. Vehicle behaviors are designed within a beacon-centric moving frame of reference, allowing the operator to control the absolute position of the AUV group by repositioning the navigation beacon to survey the area of interest. Multiple deployments with a fleet of three miniature, low-cost SandShark AUVs performing closed-loop acoustic navigation in real-time provide experimental results validated against a secondary long-baseline positioning system, demonstrating the capabilities and robustness of our approach with real-world data.
    Description: This work was partially supported by the Office of Naval Research, the Defense Advanced Research Projects Agency, Lincoln Laboratory, and the Reuben F. and Elizabeth B. Richards Endowed Funds at WHOI.
    Keywords: Underwater robotics ; Navigation ; Multirobot systems ; Localization ; Marine robotics
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    Disturbance and nutrients synchronise kelp forests across scales through interacting Moran effects (2022)
    Wiley
    Details
    Publication Date: 2022-10-20
    Description: © The Author(s), 2022. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Castorani, M. C. N., Bell, T. W., Walter, J. A., Reuman, D. C., Cavanaugh, K. C., & Sheppard, L. W. Disturbance and nutrients synchronise kelp forests across scales through interacting Moran effects. Ecology Letters, 25(8), (2022): 1854-1868, https://doi.org/10.1111/ele.14066.
    Description: Spatial synchrony is a ubiquitous and important feature of population dynamics, but many aspects of this phenomenon are not well understood. In particular, it is largely unknown how multiple environmental drivers interact to determine synchrony via Moran effects, and how these impacts vary across spatial and temporal scales. Using new wavelet statistical techniques, we characterised synchrony in populations of giant kelp Macrocystis pyrifera, a widely distributed marine foundation species, and related synchrony to variation in oceanographic conditions across 33 years (1987–2019) and 〉900 km of coastline in California, USA. We discovered that disturbance (storm-driven waves) and resources (seawater nutrients)—underpinned by climatic variability—act individually and interactively to produce synchrony in giant kelp across geography and timescales. Our findings demonstrate that understanding and predicting synchrony, and thus the regional stability of populations, relies on resolving the synergistic and antagonistic Moran effects of multiple environmental drivers acting on different timescales.
    Description: This study was funded by the U.S. National Science Foundation (NSF) through linked NSF-OCE awards 2023555, 2023523, 2140335, and 2023474 to M.C.N.C., K.C.C., T.W.B., and D.C.R., respectively. The research was initiated during a synthesis working group at the Long Term Ecological Research Network Office and National Center for Ecological Analysis and Synthesis funded under NSF-DEB award 1545288. D.C.R. and L.W.S. were also partly supported by NSF award 1714195, the McDonnell Foundation, and the California Department of Fish and Wildlife Delta Science Program. This project used data developed through the Santa Barbara Coastal Long Term Ecological Research project, funded through NSF-OCE award 1831937.
    Keywords: Coherence ; Disturbance ; Moran effect ; Nitrate ; North Pacific Gyre Oscillation ; Oceanography ; Population dynamics ; Remote sensing ; Spatial synchrony ; Wavelet transforms
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  • 19
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    Towards automated sample collection and return in extreme underwater environments (2022)
    Wiley
    Details
    Publication Date: 2022-10-20
    Description: © The Author(s), 2022. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Billings, G., Walter, M., Pizarro, O., Johnson-Roberson, M., & Camilli, R. Towards automated sample collection and return in extreme underwater environments. Journal of Field Robotics, 2(1), (2022): 1351–1385, https://doi.org/10.55417/fr.2022045.
    Description: In this report, we present the system design, operational strategy, and results of coordinated multivehicle field demonstrations of autonomous marine robotic technologies in search-for-life missions within the Pacific shelf margin of Costa Rica and the Santorini-Kolumbo caldera complex, which serve as analogs to environments that may exist in oceans beyond Earth. This report focuses on the automation of remotely operated vehicle (ROV) manipulator operations for targeted biological sample-collection-and-return from the seafloor. In the context of future extraterrestrial exploration missions to ocean worlds, an ROV is an analog to a planetary lander, which must be capable of high-level autonomy. Our field trials involve two underwater vehicles, the SuBastian ROV and the Nereid Under Ice (NUI) hybrid ROV for mixed initiative (i.e., teleoperated or autonomous) missions, both equipped seven-degrees-of-freedom hydraulic manipulators. We describe an adaptable, hardware-independent computer vision architecture that enables high-level automated manipulation. The vision system provides a three-dimensional understanding of the workspace to inform manipulator motion planning in complex unstructured environments. We demonstrate the effectiveness of the vision system and control framework through field trials in increasingly challenging environments, including the automated collection and return of biological samples from within the active undersea volcano Kolumbo. Based on our experiences in the field, we discuss the performance of our system and identify promising directions for future research.
    Description: This work was funded under a NASA PSTAR grant, number NNX16AL08G, and by the National Science Foundation under grants IIS-1830660 and IIS-1830500. The authors would like to thank the Costa Rican Ministry of Environment and Energy and National System of Conservation Areas for permitting research operations at the Costa Rican shelf margin, and the Schmidt Ocean Institute (including the captain and crew of the R/V Falkor and ROV SuBastian) for their generous support and making the FK181210 expedition safe and highly successful. Additionally, the authors would like to thank the Greek Ministry of Foreign Affairs for permitting the 2019 Kolumbo Expedition to the Kolumbo and Santorini calderas, as well as Prof. Evi Nomikou and Dr. Aggelos Mallios for their expert guidance and tireless contributions to the expedition.
    Keywords: Underwater robotics ; Mobile manipulation ; Marine robotics ; Exploration
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  • 20
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    Detecting climate signals in populations across life histories (2022)
    Wiley
    Details
    Publication Date: 2022-05-27
    Description: © The Author(s), 2022. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Jenouvrier, S., Long, M. C., Coste, C. F. D., Holland, M., Gamelon, M., Yoccoz, N., & Saether, B.-E. Detecting climate signals in populations across life histories. Global Change Biology, 28, (2022): 2236– 2258, https://doi.org/10.1111/gcb.16041.
    Description: Climate impacts are not always easily discerned in wild populations as detecting climate change signals in populations is challenged by stochastic noise associated with natural climate variability, variability in biotic and abiotic processes, and observation error in demographic rates. Detection of the impact of climate change on populations requires making a formal distinction between signals in the population associated with long-term climate trends from those generated by stochastic noise. The time of emergence (ToE) identifies when the signal of anthropogenic climate change can be quantitatively distinguished from natural climate variability. This concept has been applied extensively in the climate sciences, but has not been explored in the context of population dynamics. Here, we outline an approach to detecting climate-driven signals in populations based on an assessment of when climate change drives population dynamics beyond the envelope characteristic of stochastic variations in an unperturbed state. Specifically, we present a theoretical assessment of the time of emergence of climate-driven signals in population dynamics (ToEpop). We identify the dependence of (ToEpop)on the magnitude of both trends and variability in climate and also explore the effect of intrinsic demographic controls on (ToEpop). We demonstrate that different life histories (fast species vs. slow species), demographic processes (survival, reproduction), and the relationships between climate and demographic rates yield population dynamics that filter climate trends and variability differently. We illustrate empirically how to detect the point in time when anthropogenic signals in populations emerge from stochastic noise for a species threatened by climate change: the emperor penguin. Finally, we propose six testable hypotheses and a road map for future research.
    Description: We acknowledge the support of NASA 80NSSC20K1289 to SJ, ML, and MH; NSF OPP 1744794 to SJ and NSF OPP 2037561 to SJ and MH.
    Keywords: climate change ; emperor penguin ; life histories ; population trend ; population variability ; signal to noise ; time of emergence
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    A strategic framework for community engagement in oceans and human health (2022)
    Wiley
    Details
    Publication Date: 2022-07-26
    Description: © The Author(s), 2022. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Carson, M., Doberneck, D., Hart, Z., Kelsey, H., Pierce, J., Porter, D., Richlen, M., Schandera, L., & Triezenberg, H. A strategic framework for community engagement in oceans and human health, Community Science, 1(1), (2022): e2022CSJ000001, https://doi.org/10.1029/2022csj000001.
    Description: Over the past two decades, scientific research on the connections between the health and resilience of marine ecosystems and human health, well-being, and community prosperity has expanded and evolved into a distinct “metadiscipline” known as Oceans and Human Health (OHH), recognized by the scientific community as well as policy makers. OHH goals are diverse and seek to improve public health outcomes, promote sustainable use of aquatic systems and resources, and strengthen community resilience. OHH research has historically included some level of community outreach and partner involvement; however, the increasing disruption of aquatic environments and urgency of public health impacts calls for a more systematic approach to effectively identify and engage with community partners to achieve project goals and outcomes. Herein, we present a strategic framework developed collaboratively by community engagement personnel from the four recently established U.S. Centers for Oceans and Human Health (COHH). This framework supports researchers in defining levels of community engagement and in aligning partners, purpose, activities, and approaches intentionally in their community engagement efforts. Specifically, we describe: (a) a framework for a range of outreach and engagement approaches; (b) the need for identifying partners, purpose, activities, and approaches; and (c) the importance of making intentional alignment among them. Misalignment across these dimensions may lead to wasting time or resources, eroding public trust, or failing to achieve intended outcomes. We illustrate the framework with examples from current COHH case studies and conclude with future directions for strategic community engagement in OHH and other environmental health contexts.
    Description: This publication was prepared by Heather Triezenberg and the team under award NA180AR4170102 from the National Oceanic and Atmospheric Administration, U.S. Department of Commerce through the Regents of the University of Michigan, and supported by funding from the NIH (1P01ES028939-01) and the NSF (1840715) to the Bowling Green State University Great Lakes Center for Fresh Waters and Human Health. Funding for M. L. Richlen was provided by the NSF (OCE1840381) and NIH (1P01-ES028938-01) through the Woods Hole Center for Oceans and Human Health. Research at the Center for Oceans and Human Health and Climate Change Interactions (OHHC2I) at the University of South Carolina is supported by the NIH Award Number P01ES028942, granted to Principal Investigators Geoffrey Scott and Paul Sandifer. M. A. Carson, Z. Hart, H. Kelsey, D. E. Porter, and L. Schandera are Community Engagement Core investigators at this Center. Funding for J. Pierce is provided by the NSF (grant number OCE-1841811) and the NIH (P01ES028949) through the Greater Caribbean Center for Ciguatera Research at the Florida Gulf Coast University.
    Keywords: harmful algal blooms ; human health ; pollutants ; ocean health
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  • 22
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    Robust approaches for model‐free small‐angle scattering data analysis (2022)
    Bender, Philipp ; Honecker, Dirk ; Bersweiler, Mathias ; [et al.]
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2022-10-04
    Description: The small‐angle neutron scattering data of nanostructured magnetic samples contain information regarding their chemical and magnetic properties. Often, the first step to access characteristic magnetic and structural length scales is a model‐free investigation. However, due to measurement uncertainties and a restricted q range, a direct Fourier transform usually fails and results in ambiguous distributions. To circumvent these problems, different methods have been introduced to derive regularized, more stable correlation functions, with the indirect Fourier transform being the most prominent approach. Here, the indirect Fourier transform is compared with the singular value decomposition and an iterative algorithm. These approaches are used to determine the correlation function from magnetic small‐angle neutron scattering data of a powder sample of iron oxide nanoparticles; it is shown that with all three methods, in principle, the same correlation function can be derived. Each method has certain advantages and disadvantages, and thus the recommendation is to combine these three approaches to obtain robust results.
    Description: Three different approaches are compared for determination of the correlation function from the small‐angle neutron scattering data of a powder sample of iron oxide nanoparticles.
    Keywords: ddc:548
    Language: English
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    Benthic Carbon Remineralization and Iron Cycling in Relation to Sea Ice Cover along the Eastern Continental Shelf of the Antarctic Peninsula (2022)
    Wiley
    In:  EPIC3Journal of Geophysical Research-Oceans, Wiley, ISSN: 0148-0227
    Details
    Publication Date: 2022-06-29
    Description: Rapid and profound climatic and environmental changes have been predicted for the Antarctic Peninsula with so far unknown impact on the biogeochemistry of the continental shelves. In this study, we investigate benthic carbon sedimentation, remineralization and iron cycling using sediment cores retrieved on a 400 mile transect with contrasting sea ice conditions along the eastern shelf of the Antarctic Peninsula. Sediments at comparable water depths of 330-450 m showed sedimentation and remineralization rates of organic carbon, ranging from 2.5-13 and 1.8-7.2 mmol C m-2 d-1, respectively. Both rates were positively correlated with the occurrence of marginal sea ice conditions (5-35% ice cover) along the transect, suggesting a favorable influence of the corresponding light regime and water column stratification on algae growth and sedimentation rates. From south to north, the burial efficiency of organic carbon decreased from 58% to 27%, while bottom water temperatures increased from -1.9 to -0.1 °C. Net iron reduction rates, as estimated from pore-water profiles of dissolved iron, were significantly correlated with carbon degradation rates and contributed 0.7-1.2% to the total organic carbon remineralization. Tightly coupled phosphate-iron recycling was indicated by significant covariation of dissolved iron and phosphate concentrations, which almost consistently exhibited P/Fe flux ratios of 0.26. Iron efflux into bottom waters of 0.6-4.5 µmol Fe m-2 d-1 was estimated from an empirical model. Despite the deep shelf waters, a clear bentho-pelagic coupling is indicated, shaped by the extent and duration of marginal sea ice conditions during summer, and likely to be affected by future climate change.
    Repository Name: EPIC Alfred Wegener Institut
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    Rotation at subduction margins: How complexity at fault‐scale (the 2019 Albanian Mw 6.4 earthquake) mirrors the regional deformation (2022)
    Wiley
    Details
    Publication Date: 2022-06-24
    Description: A variety of tectonic processes spread along the circum-Mediterranean orogenic belts driven by the convergence of major plates, episodes of slab retreat and lateral and vertical mantle flows. Here, we provide an updated view of crustal stress and strain-rate fields for the Albanides belt in the eastern Adria-Eurasia convergence boundary. We framed a new geodetic-based source model for the 2019 Mw6.4 Durrёs earthquake in light of the regional deformation, propending for a transpressional west-dipping seismogenic fault. Our results highlight a fault-scale complexity which mirrors the long-time scale deformation of the Albanides plate boundary, where the rotation induced by the fast Hellenic rollback is accommodated also by transpression on inherited structures.
    Description: Published
    Description: 244–252
    Description: 3T. Fisica dei terremoti e Sorgente Sismica
    Description: JCR Journal
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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    Energy facies : A global view of pyroclastic currents from vent to deposit (2022)
    Wiley
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    Publication Date: 2022-05-24
    Description: Pyroclastic currents are described as gravity currents, and the classic conceptual model gives a first-order importance to the density of such currents. This directs quantitative models to assume specific flow structures (shallow water or equilib rium turbulent boundary layer), which may apply to restricted volcanic areas inde pendently of source dynamics or may correspond to source dynamics separate from topographic interaction. The recent introduction of two end-members of pyroclastic currents, inertial and forced, is further developed here, leading to a global conceptual model in which source dynamics and topographic interaction are both taken into account. The concept of energy facies is defined here as the ensemble of the first order indicators of pyroclastic currents (topological aspect ratio, competence ratio and emplacement temperature) that are proxies of the energy of such currents. Nine energy facies are introduced with general applicability and with the goal to globally characterize pyroclastic currents from vent to deposit.
    Description: Published
    Description: 1-11
    Description: 4V. Processi pre-eruttivi
    Description: 5V. Processi eruttivi e post-eruttivi
    Description: JCR Journal
    Keywords: Energy facies ; pyroclastic currents
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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    Differential effects of elevated 〈scp〉 〈i〉p〈/i〉 CO 〈sub〉2〈/sub〉 〈/scp〉 and warming on marine phytoplankton stoichiometry (2022)
    Wiley
    In:  EPIC3Limnology and Oceanography, Wiley, 67(3), pp. 598-607, ISSN: 0024-3590
    Details
    Publication Date: 2022-09-15
    Description: Phytoplankton stand at the base of the marine food-web, and play a major role in global carbon cycling. Rising CO2 levels and temperatures are expected to enhance growth and alter carbon:nutrient stoichiometry of marine phytoplankton, with possible consequences for the functioning of marine food-webs and the oceanic carbon pump. To date, however, the consistency of phytoplankton stoichiometric responses remains unclear. We therefore performed a meta-analysis on data from experimental studies on stoichiometric responses of marine phytoplankton to elevated pCO2 and 3–5° warming under nutrient replete and limited conditions. Our results demonstrate that elevated pCO2 increased overall phytoplankton C:N (by 4%) and C:P (by 9%) molar ratios under nutrient replete conditions, as well as phytoplankton growth rates (by 6%). Nutrient limitation amplified the CO2 effect on C:N and C:P ratios, with increases to 27% and 17%, respectively. In contrast to elevated pCO2, warming did not consistently alter phytoplankton elemental composition. This could be attributed to species- and study-specific increases and decreases in stoichiometry in response to warming. While our observed moderate CO2-driven changes in stoichiometry are not likely to drive marked changes in food web functioning, they are in the same order of magnitude as current and projected estimations of oceanic carbon export. Therefore, our results may indicate a stoichiometric compensation mechanism for reduced oceanic carbon export due to declining primary production in the near future.
    Repository Name: EPIC Alfred Wegener Institut
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    A practical guide for generating unsupervised, spectrogram-based latent space representations of animal vocalizations (2022)
    Wiley
    Details
    Publication Date: 2022-09-14
    Description: © The Author(s), 2022. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Thomas, M., Jensen, F. H., Averly, B., Demartsev, V., Manser, M. B., Sainburg, T., Roch, M. A., & Strandburg-Peshkin, A. A practical guide for generating unsupervised, spectrogram-based latent space representations of animal vocalizations. The Journal of Animal Ecology, 91(8), (2022): 1567– 1581, https://doi.org/10.1111/1365-2656.13754.
    Description: 1. Background: The manual detection, analysis and classification of animal vocalizations in acoustic recordings is laborious and requires expert knowledge. Hence, there is a need for objective, generalizable methods that detect underlying patterns in these data, categorize sounds into distinct groups and quantify similarities between them. Among all computational methods that have been proposed to accomplish this, neighbourhood-based dimensionality reduction of spectrograms to produce a latent space representation of calls stands out for its conceptual simplicity and effectiveness. 2. Goal of the study/what was done: Using a dataset of manually annotated meerkat Suricata suricatta vocalizations, we demonstrate how this method can be used to obtain meaningful latent space representations that reflect the established taxonomy of call types. We analyse strengths and weaknesses of the proposed approach, give recommendations for its usage and show application examples, such as the classification of ambiguous calls and the detection of mislabelled calls. 3. What this means: All analyses are accompanied by example code to help researchers realize the potential of this method for the study of animal vocalizations.
    Description: This work was supported by HFSP Research Grant RGP0051/2019 to ASP, MBM and MAR, and funded by the Deutsche Forschungsgemeinschaft (DFG) under Germany's Excellence Strategy (EXC-2117-422037984). ASP received additional funding from the Gips-Schüle Stiftung, the Zukunftskolleg at the University of Konstanz and the Max-Planck-Institute of Animal Behaviour. VD was funded by the Minerva Stiftung and Alexander von Humboldt Foundation.
    Keywords: animal sounds ; animal vocalizations ; bioacoustics ; call classification ; dimensionality reduction ; spectrogram ; UMAP ; unsupervised learning
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  • 28
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    Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross‐correlation functions (2022)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2022-06-16
    Description: A method of ab initio crystal structure determination from powder diffraction data for organic and metal–organic compounds, which does not require prior indexing of the powder pattern, has been developed. Only a reasonable molecular geometry is required, needing knowledge of neither unit‐cell parameters nor space group. The structures are solved from scratch by a global fit to the powder data using the new program FIDEL‐GO (`FIt with DEviating Lattice parameters ‐ Global Optimization'). FIDEL‐GO uses a similarity measure based on cross‐correlation functions, which allows the comparison of simulated and experimental powder data even if the unit‐cell parameters deviate strongly. The optimization starts from large sets of random structures in various space groups. The unit‐cell parameters, molecular position and orientation, and selected internal degrees of freedom are fitted simultaneously to the powder pattern. The optimization proceeds in an elaborate multi‐step procedure with built‐in clustering of duplicate structures and iterative adaptation of parameter ranges. The best structures are selected for an automatic Rietveld refinement. Finally, a user‐controlled Rietveld refinement is performed. The procedure aims for the analysis of a wide range of `problematic' powder patterns, in particular powders of low crystallinity. The method can also be used for the clustering and screening of a large number of possible structure candidates and other application scenarios. Examples are presented for structure determination from unindexed powder data of the previously unknown structures of the nanocrystalline phases of 4,11‐difluoro‐, 2,9‐dichloro‐ and 2,9‐dichloro‐6,13‐dihydro‐quinacridone, which were solved from powder patterns with 14–20 peaks only, and of the coordination polymer dichloro‐bis(pyridine‐N)copper(II).
    Description: A new method for the structure determination of molecular crystals from unindexed powder data has been developed and successfully applied. The method performs a global optimization using pattern comparison based on cross‐correlation functions.
    Keywords: ddc:548
    Language: English
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    Transcriptome-proteome compendium of the Antarctic krill (Euphausia superba): Metabolic potential and repertoire of hydrolytic enzymes (2022)
    Wiley
    In:  EPIC3Proteomics, Wiley
    Details
    Publication Date: 2022-07-20
    Description: The Antarctic krill (Euphausia superba Dana) is a keystone species in the Southern Ocean that uses an arsenal of hydrolases for biomacromolecule decomposition to effectively digest its omnivorous diet. The present study builds on a hybrid-assembled transcriptome (13,671 ORFs) combined with comprehensive proteome profiling. The analysis of individual krill compartments allowed detection of significantly more different proteins compared to that of the entire animal (1,464 vs. 294 proteins). The nearby krill sampling stations in the Bransfield Strait (Antarctic Peninsula) yielded rather uniform proteome datasets. Proteins related to energy production and lipid degradation were particularly abundant in the abdomen, agreeing with the high energy demand of muscle tissue. A total of 378 different biomacromolecule hydrolysing enzymes were detected, including 250 proteases, 99 CAZymes, 14 nucleases and 15 lipases. The large repertoire in proteases is in accord with the protein-rich diet affiliated with E. superba’s omnivorous lifestyle and complex biology. The richness in chitin-degrading enzymes allows not only digestion of zooplankton diet, but also the utilization of the discharged exoskeleton after moulting.
    Repository Name: EPIC Alfred Wegener Institut
    Type: Article , NonPeerReviewed
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  • 30
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    Site dependence of the magnetocaloric effect in Mn5−xFexSi3 (2022)
    Ait Haddouch, Mohammed ; Abboushi, Nour ; Sharma, Neetika ; [et al.]
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2022-12-06
    Description: The nuclear and magnetic structures of Mn3Fe2Si3 are investigated in the temperature range from 20 to 300 K. The magnetic properties of Mn3Fe2Si3 were measured on a single crystal. The compound undergoes a paramagnetic to antiferromagnetic transition at TN2 ≃ 120 K and an antiferromagnetic to antiferromagnetic transition at TN1 ≃ 69 K. A similar sequence of magnetic phase transitions is found for the parent compound Mn5Si3 upon temperature variation, but the field‐driven transition observed in Mn5Si3 is not found in Mn3Fe2Si3, resulting in a strongly reduced magnetocaloric effect. Structurally, the hexagonal symmetry found for both compounds under ambient conditions is preserved in Mn3Fe2Si3 through both magnetic transitions, indicating that the crystal structure is only weakly affected by the magnetic phase transition, in contrast to Mn5Si3 where both transitions distort the nuclear structure. Both compounds feature a collinear high‐temperature magnetic phase AF2 and transfer into a non‐collinear phase AF1 at low temperature. While one of the distinct crystallographic sites remains disordered in the AF2 phase in the parent compound, the magnetic structure in the AF2 phase involves all magnetic atoms in Mn3Fe2Si3. These observations imply that the distinct sites occupied by the magnetic atoms play an important role in the magnetocaloric behaviour of the family.
    Description: The nuclear and magnetic structures of Mn3Fe2Si3 are determined and the magnetic properties are compared with those of the parent compound Mn5Si3. The results imply that the distinct magnetic sites play an important role in the magnetocaloric behaviour of the family. image
    Keywords: ddc:548 ; magnetocaloric effect ; magnetic structure ; neutron diffraction ; synchrotron diffraction ; site dependence
    Language: English
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    Brilliantia kiribatiensis, a new genus and species of Cladophorales (Chlorophyta) from the remote coral reefs of the Southern Line Islands, Pacific Ocean (2022)
    Wiley
    Details
    Publication Date: 2022-12-12
    Description: Author Posting. © The Author(s), 2022. This is the author's version of the work. It is posted here by permission of John Wiley & Sons for personal use, not for redistribution. The definitive version was published in . Journal of Phycology (2022), https://doi.org/10.1111/jpy.13230.
    Description: The marine green alga Brilliantia kiribatiensis gen. et sp. nov. is described from samples collected from the coral reefs of the Southern Line Islands, Republic of Kiribati, Pacific Ocean. Phylogenetic analysis of sequences of the large- and small-subunit rDNA and the rDNA internal transcribed spacer region revealed that Brilliantia is a member of the Boodleaceae (Cladophorales), containing the genera Apjohnia, Boodlea, Cladophoropsis, Chamaedoris, Phyllodictyon, and Struvea. Within this clade it formed a distinct lineage, sister to Struvea elegans, but more distantly related to the bona fide Struvea species (including the type S. plumosa). Brilliantia differs from the other genera by having a very simple architecture forming upright, unbranched, single-celled filaments attached to the substratum by a rhizoidal mat. Cell division occurs by segregative cell division only at the onset of reproduction. Based on current sample collection, B. kiribatiensis seems to be largely restricted to the Southern Line Islands, although it was also observed on neighboring islands, including Orona Atoll in the Phoenix Islands of Kiribati, and the Rangiroa and Takapoto Atolls in the Tuamotus of French Polynesia. This discovery highlights the likeliness that there is still much biodiversity yet to be discovered from these remote and pristine reefs of the central Pacific.
    Description: National Geographic Society
    Description: 2022-12-12
    Keywords: 18S nuclear ribosomal DNA ; Chlorophyta ; Cladophorales ; Molecular phylogeny ; Siphonocladales ; Ulvophyceae
    Repository Name: Woods Hole Open Access Server
    Type: Preprint
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  • 32
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    Mesopelagic-epipelagic fish nexus in viability and feasibility of commercial-scale mesopelagic fisheries (2022)
    Wiley
    Details
    Publication Date: 2022-11-07
    Description: © The Author(s), 2022. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Kourantidou, M., & Jin, D. Mesopelagic-epipelagic fish nexus in viability and feasibility of commercial-scale mesopelagic fisheries. Natural Resource Modeling, 35(4), (2022): e12350, https://doi.org/10.1111/nrm.12350.
    Description: While considerable scientific uncertainties persist for mesopelagic ecosystems, the fishing industry has developed a great interest in commercial exploitation with improved technologies as part of their search for new sources of feed for fishmeal and fish oil for aquaculture, which will intensify with the planet's growing population. The multiple uncertainties surrounding the ecosystem structure and particularly the size of biomass, hinder a good understanding of the risks associated with large-scale exploitation, which is needed for a management framework for sustainable ocean uses. Despite concerns regarding irreversible losses triggered by commercial fishing, work exploring the vulnerability of mesopelagic fish to harvesting is largely missing. This study investigates the economic feasibility of mesopelagic fishing which is the primary driver for any possible future expansion. Using very limited information currently available, we conduct a high-level assessment focusing on key ecological and economic interactions and develop an initial understanding of the economic feasibility of commercial harvesting for mesopelagic fish in the coming years. We conduct simulations using a classical bioeconomic model that captures two species groups, mesopelagic and epipelagic fish, using a wide range of price and cost parameters. We analyze different scenarios for the economic profitability of the fishery in a regional fishery management context. The results of our study highlight the importance of better understanding key biological and ecological mechanisms and parameters which can in turn help inform policies aimed at protecting the mesopelagic.
    Description: This study is supported by WHOI's Ocean Twilight Zone program which is part of the Audacious Project, a collaborative endeavor, housed at TED.
    Keywords: Bioeconomic analysis ; Commercial fisheries ; Ecological interactions ; Economic feasibility ; Mesopelagic fish ; Twilight zone
    Repository Name: Woods Hole Open Access Server
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  • 33
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    HTD2: a single‐crystal X‐ray diffractometer for combined high‐pressure/low‐temperature experiments at laboratory scale (2022)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2022-12-15
    Description: High‐pressure (HP) X‐ray diffraction experiments at low temperature (LT) require dedicated instruments as well as non‐standard sample environments and measuring strategies. This is especially true when helium cryogenic temperatures below 80 K are targeted. Furthermore, only experiments on single‐crystalline samples provide the prerequisites to study subtle structural changes in the p–T phase diagram under extreme LT and HP conditions in greater detail. Due to special hardware requirements, such measurements are usually in the realm of synchrotron beamlines. This contribution describes the design of an LT/HP diffractometer (HTD2) to perform single‐crystal X‐ray diffraction experiments using a laboratory source in the temperature range 400 〉 T 〉 2 K while applying pressures of up to 20 GPa.
    Description: The design and operation of a newly commissioned single‐crystal X‐ray diffractometer (HTD2) are presented. The device enables experiments under simultaneous low‐temperature and high‐pressure conditions using a laboratory X‐ray source.
    Keywords: ddc:548 ; HTD2 ; low temperature ; high pressure ; single crystals ; instrumentation
    Language: English
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  • 34
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    Cretaceous–Cenozoic regional stress field evolution from borehole imaging in the southern Jinzhou area, western Liaoning, North China Craton (2022)
    Wiley
    Details
    Publication Date: 2022-01-01
    Electronic ISSN: 2096-3955
    Topics: Geosciences , Physics
    Published by Wiley
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  • 35
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    Application of deep learning to estimate stratospheric gravity wave potential energy (2022)
    Wiley
    Details
    Publication Date: 2022-01-01
    Electronic ISSN: 2096-3955
    Topics: Geosciences , Physics
    Published by Wiley
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  • 36
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    Neutralized Solar Energetic Particles for SEP Forecasting: Feasibility Study of an Innovative Technique for Space Weather Applications (2022)
    Wiley
    Details
    Publication Date: 2022-01-01
    Electronic ISSN: 2096-3955
    Topics: Geosciences , Physics
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  • 37
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    Spatial distribution characteristics and mechanism of nonhydrological time-variable gravity in mainland China (2022)
    Wiley
    Details
    Publication Date: 2022-01-01
    Electronic ISSN: 2096-3955
    Topics: Geosciences , Physics
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  • 38
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    The 600 keV electron injections in the Earth’s outer radiation belt: A statistical study (2022)
    Wiley
    Details
    Publication Date: 2022-01-01
    Electronic ISSN: 2096-3955
    Topics: Geosciences , Physics
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  • 39
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    Neogene and Quaternary reef terraces of Mangaia, Rarotonga and Aitutaki (southern Cook Islands, South Pacific) revisited: gauges of sea-level change and island uplift? (2022)
    Wiley
    Details
    Publication Date: 2022-12-19
    Description: New sedimentological data of facies and diagenesis as well as chronological data including strontium (87Sr/86Sr)-isotope ratios and uranium (U)-series dating, radiocarbon (14C) accelerator mass spectrometry (AMS) dating and biostratigraphy from elevated reef terraces (makatea) in the southern Cook Islands of Mangaia, Rarotonga and Aitutaki contribute to controversial discussions regarding age and sea-level relationships of these occurrences during the Neogene and Quaternary. The oldest limestones of the uplifted makatea island of Mangaia include reef-related facies which are mid-Miocene in age, based on new Sr-isotope and biostratigraphical data. In between these older deposits and the lowest coastal reef terrace of marine isotope stage (MIS) 5e, various older Pleistocene reef-related facies were identified. Based on Sr-isotope ratios, these were deposited during earlier Pleistocene highstands (as old as 2.28 Ma). Rare reef terraces on Rarotonga belong to the Plio-Pleistocene and the late Miocene, according to 87Sr/86Sr ratios. The late Miocene age is enigmatic as it exceeds the age of subaerially exposed volcanic rocks of Rarotonga island. The fossil reef could have formed on an older submarine volcanic high that was later displaced by younger volcanism to its present position, or the Sr-age could be too old due to diagenetic resetting. The Plio-Pleistocene Rarotonga reef terraces are overlain irregularly by Holocene reef deposits that are interpreted as storm rubble. Reef terraces on Aitutaki represent evidence of a higher-than-present (up to 1 m) sea-level during the late Holocene, based on 14C AMS age data. They are very similar to elevated late Holocene reefs of adjacent French Polynesia with regard to composition, elevation and age.
    Type: Book chapter , NonPeerReviewed
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  • 40
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    Physical and geochemical record of an early Eocene carbon‐cycle perturbation on a turbiditic continental margin (2021)
    Wiley
    Details
    Publication Date: 2021-01-20
    Description: Multivariate analysis of the elemental composition of hemipelagic sedimentary successions has provided invaluable information about palaeoenvironmental evolution, including records of short-lived Eocene hyperthermal events. However, few studies have analyzed the sedimentary record of these climatic events in turbidite-rich continental margin successions. In order to test the usefulness of multivariate statistical techniques (factor and cluster analysis) in palaeonvironmental and palaeoclimatic research on turbiditic successions, the lowermost Eocene Solondota section, which accumulated on the North Iberian continental margin, was studied. A prominent negative carbon isotope excursion from Solondota was correlated with the Ypresian (early Eocene) hyperthermal event J, also known as C24n.2rH1. High-resolution sedimentological, geochemical (stable isotopes, major and trace elements) and mineralogical (bulk and clay mineralogy) data show that multivariate statistical analysis helps to manage large-sized quantitative datasets objectively, avoiding arbitrary choice of representative elements and identifying environmental factors (virtual variables) that may not be evident otherwise. Variations in major and minor elements from hemipelagic carbonates across the Solondota carbon isotope excursion suggest a temporarily more humid continental climate, which caused increased terrigenous material input into the marine environment. The finer grained fraction boosted hemipelagic carbonate dilution, whereas the coarser grained sediment was transported by temporarily more frequent and voluminous turbidity currents. Thus, the results from the Solondota carbon isotope excursion revealed similarities with deep marine records of other early Eocene minor hyperthermal events. This demonstrates the validity of deep-marine turbiditic successions for providing reliable sedimentological, mineralogical and geochemical records of global palaeoclimatic significance, complementing the information obtained from other sedimentary environments. Furthermore, the generally expanded nature of turbiditic successions can potentially provide palaeoclimatic information at very high resolution, enriching, and perhaps improving, the commonly condensed and sometimes discontinuous record of hemipelagic- only successions.
    Description: Published
    Description: 881-904
    Description: 1A. Geomagnetismo e Paleomagnetismo
    Description: JCR Journal
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 41
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    A minimum time control problem for aerobic degradation processes in biocell composting plants (2021)
    Wiley
    Details
    Publication Date: 2021-05-12
    Description: We introduce a mathematical model for the composting process in biocells. The model includes several phenomena, like the aerobic biodegradation of the soluble substrate by means of a bacterial population, the hydrolysis of insoluble substrate, and the biomass decay. We investigate the best strategies to reduce substrate components in minimal time by controlling the effects of cell oxygen concentration on the degradation phenomenon. It is shown that singular controls are not optimal for this model and the optimal control time profiles are of bang or bang-bang type. The occurrence of switching curves is discussed. In the case of a bang-bang control we prove that optimal control profiles have a unique switching time and the corresponding switching curve is determined.
    Description: Published
    Description: 1251-1266
    Description: 7A. Geofisica per il monitoraggio ambientale
    Description: JCR Journal
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 42
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    Integrated use of unmanned aerial vehicle photogrammetry and terrestrial laser scanning to support archaeological analysis: The Acropolis of Selinunte case (Sicily, Italy) (2021)
    Wiley
    Details
    Publication Date: 2021-06-14
    Description: Southwestern Sicily is an area of infrequent seismic activity; however, some studies carried out in the archaeological Selinunte site suggest that, between the fourth century BC and the early Middle Ages, probably at least two earthquakes strucked this area with enough energy to damage and cause the collapse and kinematics of much of the architecture of Selinunte. Take into account that, in 2008, a noninvasive archaeological prospection and traditional data gathering methods along the Acropolis north fortifications were carried out. Following these first studies, after about 10 years, a new geophysical campaign was carried out. This second campaign benefited from the application of modern technologies for the acquisition and processing of the point cloud data on the northern part of the Acropolis, like terrestrial laser scanning and unmanned aerial vehicle photogrammetry. In this paper, we present the application of these techniques and a strategy for their integration for the 3D modelling of buildings and cultural heritages. We show how the integration of data acquired independently by these two techniques is an added value able to overcome the intrinsic limits of the individual techniques. The application to Selinunte's Acropolis allowed it to highlight and measure with high accuracy fractures, dislocation, inclinations of walls, depressions of some areas and other interesting observations, which may be important starting points for future investigations.
    Description: Published
    Description: 153-165
    Description: 2IT. Laboratori analitici e sperimentali
    Description: JCR Journal
    Keywords: 3D reconstruction ; archaeological survey ; digital elevation model ; Selinunte Archaeological Park ; terrestrial laser scanning ; unmanned aerial vehicle photogrammetry ; 05.04. Instrumentation and techniques of general interest ; 04.02. Exploration geophysics ; 05.02. Data dissemination ; 05.06. Methods
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  • 43
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    Empirical nonergodic shaking scenarios based on spatial correlation models: An application to central Italy (2021)
    Wiley
    Details
    Publication Date: 2021-01-18
    Description: This paper provides a new methodological framework to generate empirical ground shaking scenarios, designed for engineering applications and civil protection planning. The methodology is useful both to reconstruct the ground motion pattern of past events and to generate future shaking scenarios, in regions where strong-motion datasets from multiple events and multiple stations are available. The proposed methodology combines (1) an ad-hoc nonergodic ground motion model (GMM) with (2) a spatial correlation model for the source region-, site-, and path-systematic residual terms, and (3) a model of the remaining aleatory error to take into account for directivity effects. The associated variability is a function of the type of scenario generated (bedrock or site, past or future event) and it is minimal for source areas where several events have occurred and for sites where recordings are available. In order to develop the region-specific fully nonergodic GMM and to compute robust estimation of the residual terms, the approach is calibrated on a highly dense dataset compiled for the area of central Italy. Example tests demonstrate the validity of the approach, which allows to simulate acceleration response spectra at unsampled sites, as well as to capture peculiar physical features of ground motion patterns in the region. The proposed approach could be usefully adopted for data-driven simulations of ground shaking maps, as alternative or complementary tool to physic-based and stochastic-based approaches.
    Description: Published
    Description: 60-80
    Description: 5T. Sismologia, geofisica e geologia per l'ingegneria sismica
    Description: JCR Journal
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 44
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    Geolithological and anthropogenic controls on the hydrochemistry of the Volturno river (Southern Italy) (2021)
    Wiley
    Details
    Publication Date: 2021-03-03
    Description: The present work aims to study the main chemical and physical water parameters in the upper and middle Volturno river catchment (southern Italy), between the Capo Volturno springs and the confluence with the Calore river. This study makes use of morphology, geolithology, tectonic, land use, and physico‐chemical (pH, electrical conductivity, redox potential, temperature, major ions, and 222Rn) data for the identification of the main sources of surface and groundwaters in the Volturno catchment and of their evolution and mixing both in base flow and peak flow conditions. The study was also performed to assess whether the alteration due to potential anthropogenic contamination may hamper the identification of natural “primitive” sources of surface waters, especially in the populated and farmed plains far from the river headwaters. Our data suggest that water chemistry of this stretch of the Volturno river is dominated mainly by lithology and, only marginally, by the intense exogenous activities and that this trend is appreciable in both base flow and peak flow conditions. The proposed simple geochemical approach based on easy‐to‐sample matrices and on cost‐effective standard methods is a valuable tool to address catchment functionality especially in upland areas, where complex geologic and structural settings, heterogeneous groundwater flow, and logistical issues are the rule rather than the exception. Because the upper and middle Volturno catchment is comparable with numerous valleys of the Mediterranean area, this study could be a reference for analogous applications.
    Description: Published
    Description: 627–638
    Description: 6A. Geochimica per l'ambiente e geologia medica
    Description: JCR Journal
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  • 45
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    Hydrogeochemical dynamics affecting steam-heated pools at El Chichón Crater (Chiapas - Mexico) (2021)
    Wiley
    Details
    Publication Date: 2021-03-02
    Description: El Chichon is an active volcano located in the north-western Chiapas, southern Mexico. The crater hosts a lake, a spring, named Soap Pool, emerging from the underlying volcanic aquifer and several mud pools/hot springs on the internal flanks of the crater which strongly interact with the current fumarolic system (steam-heated pools). Some of these pools, the crater lake and a cold spring emerging from the 1982 pumice deposits, have been sampled and analysed. Water–volcanic gas interactions determine the heating (43–99°C) and acidification (pH 2–4) of the springs, mainly by H2S oxidation. Significantly, in the study area, a significant NH3 partial pressure has been also detected. Such a geochemically aggressive environment enhances alteration of the rock in situ and strongly increases the mineralization of the waters (and therefore their electrical conductivity). Two different mineralization systems were detected for the crater waters: the soap pool-lake (Na+/Cl = 0.4, Na/Mg〉10) and the crater mud pools (Na+/Cl 〉 10, Na/Mg 〈 4). A deep boiling, Na+-K+-Cl -rich water reservoir generally influences the Soap Pool-lake, while the mud pool is mainly dominated by water-gas–rock interactions. In the latter case, conductivity of sampled water is directly proportional to the presence of reactive gases in solution. Therefore, chemical evolution proceeds through neutralization due to both rock alteration and bacterial oxidation of ammonium to nitrate. The chemical compositions show that El Chichon aqueous fluids, within the crater, interact with gases fed by a geothermal reservoir, without clear additions of deep magmatic fluids. This new geochemical dataset, together with previously published data, can be used as a base line with which to follow-up the activity of this deadly volcano.
    Description: Published
    Description: 331–343
    Description: 6A. Geochimica per l'ambiente e geologia medica
    Description: JCR Journal
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  • 46
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    New Applications in Gas Geochemistry (2021)
    Wiley
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    Publication Date: 2021-02-03
    Description: Gases present in the Earth crust are important in various branches of human activities. Hydrocarbons are a significant energy resource, helium is applied in many high-tech instruments, and studies of crustal gas dynamics provide insight in the geodynamic processes and help monitor seismic and volcanic hazards. Quantitative analysis of methane and CO2 migration is important for climate change studies. Some of them are toxic (H2S, CO2, CO); radon is responsible for the major part of human radiation dose. The development of analytical techniques in gas geochemistry creates opportunities of applying this science in numerous fields. Noble gases, hydrocarbons, CO2, N2, H2, CO, and Hg vapor are measured by advanced methods in various environments and matrices including fluid inclusions. Following the “Geochemical Applications of Noble Gases”(2009), “Frontiers in Gas Geochemistry” (2013), and “Progress in the Application of Gas Geochemistry to Geothermal, Tectonic and Magmatic Studies” (2017) published as special issues of Chemical Geology and “Gas geochemistry: From conventional to unconventional domains” (2018) published as a special issue of Marine and Petroleum Geology, this volume continues the tradition of publishing papers reflecting the diversity in scope and application of gas geochemistry.
    Description: Published
    Description: 976190
    Description: 6A. Geochimica per l'ambiente e geologia medica
    Description: JCR Journal
    Keywords: geochemistry ; Atmosphere ; 03. Hydrosphere ; 04. Solid Earth
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  • 47
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    Spatial and Temporal variability of iodine in aerosol (2021)
    Wiley
    In:  EPIC3Journal of Geophysical Research-Atmospheres, Wiley, 126, pp. e2020JD034410, ISSN: 0148-0227
    Details
    Publication Date: 2021-05-10
    Description: In this work we describe the compilation and homogenization of an extensive dataset of aerosol iodine field observations in the period between 1963 and 2018 and we discuss the spatial and temporal dependences of total iodine in bulk aerosol by comparing the observations with CAM-Chem model imulations. Total iodine in aerosol shows a distinct latitudinal dependence, with an enhancement towards the northern hemisphere (NH) tropics and lower values towards the poles. This behavior, which has been predicted by atmospheric models to depend on the global distribution of the main ceanic iodine source (which in turn depends on the reaction of surface ozone with aqueous iodide on he sea water-air interface, generating gas-phase I2 and HOI), is confirmed here by field observations for the first time. Longitudinally, there is some indication of a wave-one profile in the Tropics, which peaks in the Atlantic and shows a minimum in the Pacific, following the wave-one longitudinal variation of tropical tropospheric ozone. New data from Antarctica show that the south polar seasonal variation of iodine in aerosol mirrors that observed previously in the Arctic, with two equinoctial maxima and the dominant maximum occurring in spring. While no clear seasonal variability is observed in NH middle latitudes, there is an indication of different seasonal cycles in the NH tropical Atlantic and Pacific. A weak positive long-term trend is observed in the tropical annual averages, which is consistent with an enhancement of the anthropogenic ozone-driven global oceanic source of iodine over the last 50 years.
    Repository Name: EPIC Alfred Wegener Institut
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  • 48
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    Nonmonotonic Change of the Arctic Ocean Freshwater Storage Capability in a Warming Climate (2021)
    Wiley
    In:  EPIC3Geophysical Research Letters, Wiley, 48(10), pp. e2020GL090951, ISSN: 0094-8276
    Details
    Publication Date: 2021-07-01
    Description: Freshwater in the Arctic Ocean is one of the key climate components. It is not well understood how the capability of the Arctic Ocean to store freshwater will develop when freshwater supplies increase in a warming climate. By using numerical experiments, we find that this capability varies with the Arctic sea ice decline nonmonotonically, with the largest capability at intermediate strength of sea ice decline. Through enhancing the ocean surface stress, sea ice decline not only accumulates freshwater toward the Amerasian Basin but also tends to reduce the amount of freshwater in both the Eurasian and Amerasian basins by increasing the occupation of Atlantic-origin water in the upper ocean. An increase in river runoff modulates the counterbalance of the two competing effects, leading to the nonmonotonic changes of the Arctic freshwater storage capability in a warming climate.
    Repository Name: EPIC Alfred Wegener Institut
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  • 49
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    On the Cause of the Mid‐Pleistocene Transition (2021)
    Wiley
    In:  EPIC3Reviews of Geophysics, Wiley, 59(2), pp. e2020RG000727, ISSN: 8755-1209
    Details
    Publication Date: 2021-06-17
    Description: The Mid-Pleistocene Transition (MPT), where the Pleistocene glacial cycles changed from 41 to ∼100 kyr periodicity, is one of the most intriguing unsolved issues in the field of paleoclimatology. Over the course of over four decades of research, several different physical mechanisms have been proposed to explain the MPT, involving non-linear feedbacks between ice sheets and the global climate, the solid Earth, ocean circulation, and the carbon cycle. Here, we review these different mechanisms, comparing how each of them relates to the others, and to the currently available observational evidence. Based on this discussion, we identify the most important gaps in our current understanding of the MPT. We discuss how new model experiments, which focus on the quantitative differences between the different physical mechanisms, could help fill these gaps. The results of those experiments could help interpret available proxy evidence, as well as new evidence that is expected to become available.
    Repository Name: EPIC Alfred Wegener Institut
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    Dynamics of the African Plate 75 Ma: From Plate Kinematic Reconstructions to Intraplate Paleo-Stresses (2021)
    Wiley
    In:  EPIC3Tectonics, Wiley, 40(7), ISSN: 0278-7407
    Details
    Publication Date: 2021-07-26
    Description: Plate reconstruction studies show that the Neotethys Ocean was closing due to the convergence of Africa and Eurasia toward the end of the Cretaceous. The period around 75 Ma reflects the onset of continental collision between the two plates as convergence continued to be taken up mostly by subduction of the Neotethys slab beneath Eurasia. The Owen transform plate boundary in the northeast accommodated the fast northward motion of the Indian plate relative to the African plate. The rest of the plate was surrounded by mid-ocean ridges. Africa was experiencing continent-wide rifting related to northeast-southwest extension. We aim to quantify the forces and paleostresses that may have driven this continental extension. We use the latest plate kinematic reconstructions in a grid search to estimate horizontal gravitational stresses (HGSs), plate boundary forces, and the plate's interaction with the asthenosphere. The contribution of dynamic topography to HGSs is based on recent mantle convection studies. We model intraplate stresses and compare them with the strain observations. The fit to observations favors models where dynamic topography amplitudes are smaller than 300 m. The results also indicate that the net pull transmitted from slab to the surface African plate was low. To put this into context, we notice that available tectonic reconstructions show fragmented subduction zones and various colliding micro-continents along the northern margin of the African plate around this time. We therefore interpret a low net pull as resulting from either a small average slab length or from the micro-continents' resistance to subduction.
    Repository Name: EPIC Alfred Wegener Institut
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    A changing Arctic Ocean: How measured and modeled 129129I distributions indicate fundamental shifts in circulation between 1994 and 2015 (2021)
    Wiley
    In:  EPIC3Journal of Geophysical Research-Oceans, Wiley, 126(3), ISSN: 0148-0227
    Details
    Publication Date: 2021-03-11
    Description: 129I measurements on samples collected during GEOTRACES oceanographic missions in the Arctic Ocean in 2015 have provided the first detailed, synoptic 129I sections across the Eurasian, Canada and Makarov Basins. During the 1990s, increased discharges of 129I from European nuclear fuel reprocessing plants produced a large, tracer spike whose passage through the Arctic Ocean has been followed by 129I time series measurements over the past 25 years. Elevated 129I levels measured over the Lomonosov and Alpha-Mendeleyev Ridges in 2015 were associated with tracer labeled, Atlantic-origin water bathymetrically steered by the ridge systems through the central Arctic while lower 129I levels were evident in the more poorly ventilated basin interiors. 129I levels of 200-400 x 107 at/l measured in intermediate waters in 2015 had increased by a factor of 10 compared to results from the same locations in 1994-1996 owing to the circulation of the 1990s, 129I input spike mainly associated with enhanced discharges from the La Hague nuclear fuel reprocessing plant. Comparisons of the patterns of 129I distributions between the mid-1990s and 2015 delineate large scale circulation changes that occurred during the shift from a positive Arctic Oscillation and a cyclonic circulation regime in the mid-1990s to anticyclonic circulation in 2015. The latter is characterized by a broadened Beaufort Gyre in the upper ocean, a weakened boundary current and partial mid-depth, AW flow reversal in the southern Canada Basin. Tracer 129I simulations using the applied circulation model, NAOSIM agree with both historical 129I results and recent GEOTRACES data sets, thereby lending context and credibility to the interpretation of large scale changes in arctic circulation and their relationship to shifts in climate indices revealed by tracer 129I distributions. This paper reports measurements and simulation results for 129I for the 1990s and 2015, and interprets them in the context of ocean circulation responses to changing atmospheric forcing regimes.
    Repository Name: EPIC Alfred Wegener Institut
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    New Magnetostratigraphic Insights From Iceberg Alley on the Rhythms of Antarctic Climate During the Plio-Pleistocene (2021)
    Wiley
    In:  EPIC3Paleoceanography and Paleoclimatology, Wiley, 36(2), pp. 1-27, ISSN: 0883-8305
    Details
    Publication Date: 2021-02-25
    Description: International Ocean Discovery Program (IODP) Expedition 382 in the Scotia Sea’s Iceberg Alley recovered among the most continuous and highest resolution stratigraphic records in the Southern Ocean near Antarctica spanning the last 3.3 Myr. Sites drilled in Dove Basin (U1536/U1537) have well‐resolved magnetostratigraphy and a strong imprint of orbital forcing in their lithostratigraphy. All magnetic reversals of the last 3.3 Myr are identified, providing a robust age model independent of orbital tuning. During the Pleistocene, alternation of terrigenous versus diatomaceous facies shows power in the eccentricity and obliquity frequencies comparable to the amplitude modulation of benthic δ18O records. This suggests that variations in Dove Basin lithostratigraphy during the Pleistocene reflect a similar history as globally integrated ice volume at these frequencies. However, power in the precession frequencies over the entire ∼3.3 Myr record does not match the amplitude modulation of benthic δ18O records, suggesting Dove Basin contains a unique record at these frequencies. Comparing the position of magnetic reversals relative to local facies changes in Dove Basin and the same magnetic reversals relative to benthic δ18O at North Atlantic IODP Site U1308, we demonstrate Dove Basin facies change at different times than benthic δ18O during intervals between ∼3 and 1 Ma. These differences are consistent with precession phase shifts and suggest climate signals with a Southern Hemisphere summer insolation phase were recorded around Antarctica. If Dove Basin lithology reflects local Antarctic ice volume changes, these signals could represent ice sheet precession‐paced variations not captured in benthic δ18O during the 41‐kyr world.
    Repository Name: EPIC Alfred Wegener Institut
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    Climatically modulated dust inputs from New Zealand to the Southwest Pacific sector of the Southern Ocean over the last 410 kyr (2021)
    Wiley
    In:  EPIC3Paleoceanography and Paleoclimatology, Wiley, pp. e2020PA003949
    Details
    Publication Date: 2021-04-01
    Description: Eolian mineral dust is an active agent in the global climate system. It affects planetary albedo and can influence marine biological productivity and ocean‐atmosphere carbon dynamics. This makes understanding of the global dust cycle crucial for constraining the dust/climate relationship, which requires long‐term dust emission records for all major dust sources. Despite their importance, the sources of atmospheric dust deposited in the Southern Ocean remain poorly constrained. Eolian dust in the Pacific sector of the Southern Ocean is generally assumed to originate from Australia, with minor contributions from New Zealand. Here we present a high‐resolution elemental record of terrestrial inputs for the past ∼410 kyr from marine sediment core PS75/100‐4 recovered from east of South Island, New Zealand. Sediment grain size is slightly finer than that of loess deposits from South Island, New Zealand, and is coarser than that of marine sediments in the Tasman Sea to the west of New Zealand, which indicates that the dust originated mainly from New Zealand and not only from Australia. Core PS75/100‐4 records lithogenic mass accumulation rates ranging from ∼0.01 to 0.69 g/cm2/kyr (∼0.20 g/cm2/kyr average), with variations over a factor of ∼3‐4 over glacial versus interglacial timescales for the past 410 kyr. Our geochemical data correlate well with Southern Ocean and Antarctic eolian dust records and suggest a westerly wind‐supplied dust signal from New Zealand. Our findings, therefore, suggest that New Zealand should be considered an important long‐term regional dust source in global dust cycle models.
    Repository Name: EPIC Alfred Wegener Institut
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    Evidence for a highly dynamic West Antarctic Ice Sheet during the Pliocene (2021)
    Wiley
    In:  EPIC3Geophysical Research Letters, Wiley, 48, ISSN: 0094-8276
    Details
    Publication Date: 2021-07-20
    Repository Name: EPIC Alfred Wegener Institut
    Type: Article , isiRev
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  • 55
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    COVID-19 crisis reduces free tropospheric ozone across the northern hemisphere (2021)
    Wiley
    In:  EPIC3Geophysical Research Letters, Wiley, 48(5), ISSN: 0094-8276
    Details
    Publication Date: 2021-03-04
    Description: Throughout spring and summer 2020, ozone stations in the northern extratropics recorded unusually low ozone in the free troposphere. From April to August, and from 1 to 8 kilometers altitude, ozone was on average 7% (≈4 nmol/mol) below the 2000 to 2020 climatological mean. Such low ozone, over several months, and at so many stations, has not been observed in any previous year since at least 2000. Atmospheric composition analyses from the Copernicus Atmosphere Monitoring Service and simulations from the NASA GMI model indicate that the large 2020 springtime ozone depletion in the Arctic stratosphere contributed less than one quarter of the observed tropospheric anomaly. The observed anomaly is consistent with recent chemistry-climate model simulations, which assume emissions reductions similar to those caused by the COVID-19 crisis. COVID-19 related emissions reductions appear to be the major cause for the observed reduced free tropospheric ozone in 2020.
    Repository Name: EPIC Alfred Wegener Institut
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    Evolution of (Bio-)geochemical Processes and Diagenetic Alteration of Sediments Along the Tectonic Migration of Ocean Floor in the Shikoku Basin off Japan (2021)
    Wiley
    In:  EPIC3Geochemistry, Geophysics, Geosystems, Wiley
    Details
    Publication Date: 2021-06-30
    Description: Biogeochemical processes in subseafloor sediments are closely coupled to global element cycles. To improve the understanding of changes in biogeochemical conditions on geological timescales, we investigate sediment cores from a 1180 m deep hole in the Nankai Trough offshore Japan (Site C0023) drilled during International Ocean Discovery Program Expedition 370. During its tectonic migration from the Shikoku Basin to the Nankai Trough over the past 15 Ma, Site C0023 has experienced significant changes in depositional, thermal, and geochemical conditions. By combining pore-water, solid-phase, and rock magnetic data, we demonstrate that a transition from organic carbon-starved conditions with predominantly aerobic respiration to an elevated carbon burial environment with increased sedimentation occurred at ∼2.5 Ma. Higher rates of organic carbon burial in consequence of increased nutrient supply and productivity likely stimulated the onset of anaerobic electron-accepting processes during organic carbon degradation. A significant temperature increase by ∼50°C across the sediment column associated with trench-style sedimentation since ∼0.5 Ma could increase the bioavailability of organic matter and enhance biogenic methanogenesis. The resulting shifts in reaction fronts led to diagenetic transformation of iron (oxyhydr)oxides into pyrite in the organic carbon-starved sediments several millions of years after burial. We also show that high amounts of reducible iron(III) which can serve as electron acceptor for microbial iron(III) reduction are preserved and still available as phyllosilicate-bound Fe. This is the first study that shows the evolution of long-term variations of (bio-)geochemical processes along tectonic migration of ocean floor, thereby altering the primary sediment composition long after deposition.
    Repository Name: EPIC Alfred Wegener Institut
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    Ammonium in Antarctic aerosol: Marine biological activity versus long-range transport of biomass burning (2021)
    Wiley
    In:  EPIC3Geophysical Research Letters, Wiley, 48, pp. e2021GL092826, ISSN: 0094-8276
    Details
    Publication Date: 2021-06-14
    Description: Year-round records of the ionic composition of Antarctic aerosol were obtained at the inland Dome C (DC) and coastal Neumayer (NM) sites, with additional observations of black carbon at NM. Discussions focus on the origin of ammonium in Antarctica. This first Antarctic atmospheric study of several species emitted by biomass burning indicates that black carbon, oxalate, and fine potassium reach a maximum in October in relation to biomass burning activity in the southern hemisphere. Ammonium reaches a maximum two months later, suggesting that biomass burning remains a minor ammonium source there. The ammonium maximum in December coincides with the occurrence of diatom blooms in the austral ocean, suggesting that oceanic ammonia emissions are the main source of ammonium in Antarctica. The ammonium to sulfur-derived biogenic species molar ratio of 0.15 in summer suggests far lower ammonia emissions from the Antarctic oceans than mid-latitude southern oceans.
    Repository Name: EPIC Alfred Wegener Institut
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  • 58
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    Seasonality in Saharan Dust Across the Atlantic Ocean: From Atmospheric Transport to Seafloor Deposition (2021)
    Wiley
    In:  EPIC3Journal of Geophysical Research-Atmospheres, Wiley, 126, ISSN: 0148-0227
    Details
    Publication Date: 2021-06-25
    Description: Saharan dust is transported in great quantities from the North African continent every year, most of which is deposited across the North Atlantic Ocean. This dust impacts regional and global climate by affecting the atmospheric radiation balance and altering ocean carbon budgets. However, little research has been carried out on time series of Saharan dust collected in situ across the open Atlantic. Here, we present a unique three-year time series of Saharan dust along a trans-Atlantic transect, sampled by moored surface buoys and subsurface sediment traps. Results show a good correlation between the particle-size distributions of atmospheric dust and the lithogenic particles settling to the deep ocean floor, confirming the aeolian origin of the lithogenic particles intercepted by the subsurface sediment traps, even in the distal western part of the Atlantic Ocean. Dust from both dry and wet deposition as collected by the sediment traps, shows increased deposition fluxes and coarser grain size in summer and/or autumn that coincides with increased precipitation at the sampling sites as derived from satellite data. In contrast, both buoys that sampled dust during transport at sea level show little seasonal variation in both concentration and particle size, as the large amounts of dust transported in summer and early autumn at high altitudes are far above their sampling range. This implies that wet deposition in summer and autumn defines the typical seasonal trends of both the dust deposition flux and its particle-size distribution observed in the sediment traps.
    Repository Name: EPIC Alfred Wegener Institut
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    Facilitated crystal handling using a simple device for evaporation reduction in microtiter plates (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-30
    Description: In the past two decades, most of the steps in a macromolecular crystallography experiment have undergone tremendous development with respect to speed, feasibility and increase of throughput. The part of the experimental workflow that is still a bottleneck, despite significant efforts, involves the manipulation and harvesting of the crystals for the diffraction experiment. Here, a novel low‐cost device is presented that functions as a cover for 96‐well crystallization plates. This device enables access to the individual experiments one at a time by its movable parts, while minimizing evaporation of all other experiments of the plate. In initial tests, drops of many typically used crystallization cocktails could be successfully protected for up to 6 h. Therefore, the manipulation and harvesting of crystals is straightforward for the experimenter, enabling significantly higher throughput. This is useful for many macromolecular crystallography experiments, especially multi‐crystal screening campaigns.
    Description: A simple and low‐cost device has been developed to minimize evaporation in microtiter plates for easy crystal handling and harvesting. image
    Keywords: 548 ; evaporation reduction ; crystal handling ; crystal harvesting ; crystallographic fragment screening
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    Cation distribution in Cu2ZnSnSe4, Cu2FeSnS4 and Cu2ZnSiSe4 by multiple‐edge anomalous diffraction (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-30
    Description: Multiple‐Edge Anomalous Diffraction (MEAD) has been applied to various quaternary sulfosalts belonging to the adamantine compound family in order to validate the distribution of copper, zinc and iron cations in the structure. Semiconductors from this group of materials are promising candidates for photovoltaic applications. Their properties strongly depend on point defects, in particular related to cation order–disorder. However, Cu+, Zn2+ and Fe2+ have very similar scattering factors and are all but indistinguishable in usual X‐ray diffraction experiments. Anomalous diffraction utilizes the dependency of the atomic scattering factors f′ and f′′ of the energy of the radiation, especially close to the element‐specific absorption edges. In the MEAD technique, individual Bragg peaks are tracked over an absorption edge. The intensity changes depending on the structure factor can be highly characteristic for Miller indices selected for a specific structural problem, but require very exact measurements. Beamline KMC‐2 at synchrotron BESSY II, Berlin, has been recently upgraded for this technique. Anomalous X‐ray powder diffraction and XAFS compliment the data. Application of this technique confirmed established cation distribution in Cu2ZnSnSe4 (CZTSe) and Cu2FeSnS4 (CFTS). In contrast to the literature, cation distribution in Cu2ZnSiSe4 (CZSiSe) is shown to adopt a highly ordered wurtz‐kesterite structure type.
    Description: Multiple‐Edge Anomalous Diffraction (MEAD) has been applied to various quaternary sulfosalts belonging to the adamantine compound family in order to validate the distribution of copper, zinc and iron cations in the structure. Application of this technique confirms established cation distribution in Cu2ZnSnSe4 (CZTSe) and Cu2FeSnS4 (CFTS), but in Cu2ZnSiSe4 (CZSiSe) the cation distribution is shown to adopt a highly ordered wurtz‐kesterite structure type in contrast to the literature. image
    Keywords: 548 ; synchrotron ; anomalous diffraction ; semiconductor ; MEAD
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    The copper(II)‐binding tripeptide GHK, a valuable crystallization and phasing tag for macromolecular crystallography (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: The growth of diffraction‐quality crystals and experimental phasing remain two of the main bottlenecks in protein crystallography. Here, the high‐affinity copper(II)‐binding tripeptide GHK was fused to the N‐terminus of a GFP variant and an MBP‐FG peptide fusion. The GHK tag promoted crystallization, with various residues (His, Asp, His/Pro) from symmetry molecules completing the copper(II) square‐pyramidal coordination sphere. Rapid structure determination by copper SAD phasing could be achieved, even at a very low Bijvoet ratio or after significant radiation damage. When collecting highly redundant data at a wavelength close to the copper absorption edge, residual S‐atom positions could also be located in log‐likelihood‐gradient maps and used to improve the phases. The GHK copper SAD method provides a convenient way of both crystallizing and phasing macromolecular structures, and will complement the current trend towards native sulfur SAD and MR‐SAD phasing.
    Description: A novel three‐residue tag containing the residues GHK that can be used to promote crystallization and in SAD phasing experiments using its tightly bound copper ion is described. image
    Keywords: 548 ; phasing ; crystallization ; GHK ; SAD
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    Determining paracrystallinity in mixed‐tacticity polyhydroxybutyrates (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-30
    Description: Recently, the authors reported on the development of crystallinity in mixed‐tacticity polyhydroxybutyrates. Comparable values reported in the literature vary depending on the manner of determination, the discrepancies being partially attributable to scattering from paracrystalline portions of the material. These portions can be qualified by peak profile fitting or quantified by allocation of scattered X‐ray intensities. However, the latter requires a good quality of the former, which in turn must additionally account for peak broadening inherent in the measurement setup, and due to limited crystallite sizes and the possible presence of microstrain. Since broadening due to microstrain and paracrystalline order both scale with scattering vector, they are easily confounded. In this work, a method to directionally discern these two influences on the peak shape in a Rietveld refinement is presented. Allocating intensities to amorphous, bulk and paracrystalline portions with changing tactic disturbance provided internal validations of the obtained directional numbers. In addition, the correlation between obtained thermal factors and Young's moduli, determined in earlier work, is discussed.
    Description: A method to robustly determine paracrystalline contents from Rietveld‐refined powder X‐ray data is presented and discussed for the example of mixed‐tacticity polyhydroxybutyrates. image
    Keywords: 548 ; polyhydroxybutyrates ; mixed tacticity ; paracrystallinity ; Rietveld refinement ; thermal factors
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    Concepts for nondestructive and depth‐resolved X‐ray residual stress analysis in the near‐surface region of nearly single crystalline materials with mosaic structure (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: Two evaluation concepts for nondestructive depth‐resolved X‐ray residual stress analysis in the near‐surface region of materials with cubic symmetry and nearly single crystalline structure are introduced by simulated examples. Both concepts are based on the same data acquisition strategy, which consists in the determination of lattice‐spacing depth profiles along the ⟨hkl⟩ poles by stepwise sample rotation around the scattering vector. Segmentation of these profiles parallel to the sample surface provides the lattice strain state as a function of depth. The first evaluation concept extends the crystallite group method developed for materials with pronounced crystallographic texture by the feature of depth resolution and can be applied to samples with arbitrary orientation. The second evaluation concept, which adapts the linear regression approach of the sin2ψ method for the case of single crystalline materials, is restricted to samples with (001) orientation. The influence of the strain‐free lattice parameter a0 on residual stress analysis using both evaluation concepts is discussed on the basis of explicitly derived relations.
    Description: Two data evaluation concepts are proposed for nondestructive and depth‐resolved X‐ray residual stress analysis by means of energy‐dispersive diffraction on materials featuring cubic symmetry and a nearly single crystalline structure. image
    Keywords: 548 ; residual stress ; X‐ray diffraction ; depth‐resolved analysis ; mosaic crystals
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    X‐ray dichroism in polyimide caused by non‐resonant scattering (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-30
    Description: Dichroism is one of the most important optical effects in both the visible and the X‐ray range. Besides absorption, scattering can also contribute to dichroism. This paper demonstrates that, based on the example of polyimide, materials can show tiny dichroism even far from electronic resonances due to scattering. Although the effect is small, it can lead to a measurable polarization change and might have influence on highly sensitive polarimetric experiments.
    Description: Aligned molecules, for example in polyimide foils, lead to small dichroism even far from resonances, which can be revealed by high‐precision X‐ray polarimetry. image
    Keywords: 548 ; polyimide ; polarization ; X‐ray polarimetry ; wide‐angle scattering ; X‐ray dichroism
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    Elastic stiffness coefficients of thiourea from thermal diffuse scattering (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: The complete elastic stiffness tensor of thiourea has been determined from thermal diffuse scattering (TDS) using high‐energy photons (100 keV). Comparison with earlier data confirms a very good agreement of the tensor coefficients. In contrast with established methods to obtain elastic stiffness coefficients (e.g. Brillouin spectroscopy, inelastic X‐ray or neutron scattering, ultrasound spectroscopy), their determination from TDS is faster, does not require large samples or intricate sample preparation, and is applicable to opaque crystals. Using high‐energy photons extends the applicability of the TDS‐based approach to organic compounds which would suffer from radiation damage at lower photon energies.
    Description: The elastic stiffness coefficients of thiourea are determined from thermal diffuse scattering. image
    Keywords: 548 ; thermal diffuse scattering ; elastic stiffness ; thiourea
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  • 66
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    Fast fitting of reflectivity data of growing thin films using neural networks (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-07-03
    Description: X‐ray reflectivity (XRR) is a powerful and popular scattering technique that can give valuable insight into the growth behavior of thin films. This study shows how a simple artificial neural network model can be used to determine the thickness, roughness and density of thin films of different organic semiconductors [diindenoperylene, copper(II) phthalocyanine and α‐sexithiophene] on silica from their XRR data with millisecond computation time and with minimal user input or a priori knowledge. For a large experimental data set of 372 XRR curves, it is shown that a simple fully connected model can provide good results with a mean absolute percentage error of 8–18% when compared with the results obtained by a genetic least mean squares fit using the classical Parratt formalism. Furthermore, current drawbacks and prospects for improvement are discussed.
    Description: Artificial neural networks trained with simulated data are shown to correctly and quickly determine film parameters from experimental X‐ray reflectivity curves.
    Keywords: 548 ; X‐ray reflectivity ; machine learning ; organic semi‐conductors ; neural networks
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    Numerically stable form factor of any polygon and polyhedron (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-05
    Description: Coordinate‐free expressions for the form factors of arbitrary polygons and polyhedra are derived using the divergence theorem and Stokes's theorem. Apparent singularities, all removable, are discussed in detail. Cancellation near the singularities causes a loss of precision that can be avoided by using series expansions. An important application domain is small‐angle scattering by nanocrystals.
    Description: Coordinate‐free expressions for the form factors of arbitrary polygons and polyhedra are derived using the divergence theorem and Stokes's theorem. Series expansions are used to ensure numeric precision close to apparent singularities. image
    Keywords: 548 ; form factors ; polyhedra ; Fourier shape transform
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    ROBL‐II at ESRF: a synchrotron toolbox for actinide research (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-30
    Description: ROBL‐II provides four different experimental stations to investigate actinide and other alpha‐ and beta‐emitting radionuclides at the new EBS storage ring of ESRF within an energy range of 3 to 35 keV. The XAFS station consists of a highly automatized, high sample throughput installation in a glovebox, to measure EXAFS and conventional XANES of samples routinely at temperatures down to 10 K, and with a detection limit in the sub‐p.p.m. range. The XES station with its five bent‐crystal analyzer, Johann‐type setup with Rowland circles of 1.0 and 0.5 m radii provides high‐energy resolution fluorescence detection (HERFD) for XANES, XES, and RIXS measurements, covering both actinide L and M edges together with other elements accessible in the 3 to 20 keV energy range. The six‐circle heavy duty goniometer of XRD‐1 is equipped for both high‐resolution powder diffraction as well as surface‐sensitive CTR and RAXR techniques. Single crystal diffraction, powder diffraction with high temporal resolution, as well as X‐ray tomography experiments can be performed at a Pilatus 2M detector stage (XRD‐2). Elaborate radioprotection features enable a safe and easy exchange of samples between the four different stations to allow the combination of several methods for an unprecedented level of information on radioactive samples for both fundamental and applied actinide and environmental research.
    Description: ROBL‐II at ESRF provides four experimental stations to investigate actinides with X‐ray absorption and emission spectroscopy, and with surface, high‐resolution powder, and single‐crystal X‐ray diffractometry.
    Keywords: 549 ; actinides ; EXAFS ; XANES ; HERFD‐XANES ; XAS ; XES ; RIXS ; XRD ; CTR ; RAXR ; surface diffraction
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    ATSAS 3.0: expanded functionality and new tools for small‐angle scattering data analysis (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-30
    Description: The ATSAS software suite encompasses a number of programs for the processing, visualization, analysis and modelling of small‐angle scattering data, with a focus on the data measured from biological macromolecules. Here, new developments in the ATSAS 3.0 package are described. They include IMSIM, for simulating isotropic 2D scattering patterns; IMOP, to perform operations on 2D images and masks; DATRESAMPLE, a method for variance estimation of structural invariants through parametric resampling; DATFT, which computes the pair distance distribution function by a direct Fourier transform of the scattering data; PDDFFIT, to compute the scattering data from a pair distance distribution function, allowing comparison with the experimental data; a new module in DATMW for Bayesian consensus‐based concentration‐independent molecular weight estimation; DATMIF, an ab initio shape analysis method that optimizes the search model directly against the scattering data; DAMEMB, an application to set up the initial search volume for multiphase modelling of membrane proteins; ELLLIP, to perform quasi‐atomistic modelling of liposomes with elliptical shapes; NMATOR, which models conformational changes in nucleic acid structures through normal mode analysis in torsion angle space; DAMMIX, which reconstructs the shape of an unknown intermediate in an evolving system; and LIPMIX and BILMIX, for modelling multilamellar and asymmetric lipid vesicles, respectively. In addition, technical updates were deployed to facilitate maintainability of the package, which include porting the PRIMUS graphical interface to Qt5, updating SASpy – a PyMOL plugin to run a subset of ATSAS tools – to be both Python 2 and 3 compatible, and adding utilities to facilitate mmCIF compatibility in future ATSAS releases. All these features are implemented in ATSAS 3.0, freely available for academic users at https://www.embl‐hamburg.de/biosaxs/software.html.
    Description: ATSAS is a comprehensive software suite for the processing, visualization, analysis and modelling of small‐angle scattering data. This article describes developments in the ATSAS 3.0 release, including new programs for data simulation and for the structural modelling of lipids, nucleic acids and polydisperse systems. image
    Keywords: 548 ; small‐angle scattering ; data analysis ; biological macromolecules ; structural modelling ; ATSAS
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    XGANDALF – extended gradient descent algorithm for lattice finding (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: Serial crystallography records still diffraction patterns from single, randomly oriented crystals, then merges data from hundreds or thousands of them to form a complete data set. To process the data, the diffraction patterns must first be indexed, equivalent to determining the orientation of each crystal. A novel automatic indexing algorithm is presented, which in tests usually gives significantly higher indexing rates than alternative programs currently available for this task. The algorithm does not require prior knowledge of the lattice parameters but can make use of that information if provided, and also allows indexing of diffraction patterns generated by several crystals in the beam. Cases with a small number of Bragg spots per pattern appear to particularly benefit from the new approach. The algorithm has been implemented and optimized for fast execution, making it suitable for real‐time feedback during serial crystallography experiments. It is implemented in an open‐source C++ library and distributed under the LGPLv3 licence. An interface to it has been added to the CrystFEL software suite.
    Description: A description and evaluation are given of XGANDALF, extended gradient descent algorithm for lattice finding, an algorithm developed for fast and accurate indexing of snapshot diffraction patterns. image
    Keywords: 548 ; indexing ; XGANDALF ; CrystFEL ; multiple lattices ; serial crystallography
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    pinkIndexer – a universal indexer for pink‐beam X‐ray and electron diffraction snapshots (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: A crystallographic indexing algorithm, pinkIndexer, is presented for the analysis of snapshot diffraction patterns. It can be used in a variety of contexts including measurements made with a monochromatic radiation source, a polychromatic source or with radiation of very short wavelength. As such, the algorithm is particularly suited to automated data processing for two emerging measurement techniques for macromolecular structure determination: serial pink‐beam X‐ray crystallography and serial electron crystallography, which until now lacked reliable programs for analyzing many individual diffraction patterns from crystals of uncorrelated orientation. The algorithm requires approximate knowledge of the unit‐cell parameters of the crystal, but not the wavelengths associated with each Bragg spot. The use of pinkIndexer is demonstrated by obtaining 1005 lattices from a published pink‐beam serial crystallography data set that had previously yielded 140 indexed lattices. Additionally, in tests on experimental serial crystallography diffraction data recorded with quasi‐monochromatic X‐rays and with electrons the algorithm indexed more patterns than other programs tested.
    Description: pinkIndexer, an algorithm developed for indexing of snapshot diffraction patterns recorded with pink‐beam X‐rays, monochromatic X‐rays and electrons, is described and its use evaluated. image
    Keywords: 548 ; indexing ; pinkIndexer ; CrystFEL ; pink X‐ray beam ; serial electron diffraction
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    Crystal structure of human CRM1, covalently modified by 2‐mercaptoethanol on Cys528, in complex with RanGTP (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-17
    Description: CRM1 is a nuclear export receptor that has been intensively targeted over the last decade for the development of antitumor and antiviral drugs. Structural analysis of several inhibitor compounds bound to CRM1 revealed that their mechanism of action relies on the covalent modification of a critical cysteine residue (Cys528 in the human receptor) located in the nuclear export signal‐binding cleft. This study presents the crystal structure of human CRM1, covalently modified by 2‐mercaptoethanol on Cys528, in complex with RanGTP at 2.58 Å resolution. The results demonstrate that buffer components can interfere with the characterization of cysteine‐dependent inhibitor compounds.
    Description: The covalent modification of human CRM1 by 2‐mercaptoethanol interferes with the characterization of cysteine‐dependent inhibitor compounds. image
    Keywords: 548 ; nuclear export ; cancer ; exportin 1 ; cysteine modification
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  • 73
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    Staircase array of inclined refractive multi‐lenses for large field of view pixel super‐resolution scanning transmission hard X‐ray microscopy (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-26
    Description: Owing to the development of X‐ray focusing optics during the past decades, synchrotron‐based X‐ray microscopy techniques allow the study of specimens with unprecedented spatial resolution, down to 10 nm, using soft and medium X‐ray photon energies, though at the expense of the field of view (FOV). One of the approaches to increase the FOV to square millimetres is raster‐scanning of the specimen using a single nanoprobe; however, this results in a long data acquisition time. This work employs an array of inclined biconcave parabolic refractive multi‐lenses (RMLs), fabricated by deep X‐ray lithography and electroplating to generate a large number of long X‐ray foci. Since the FOV is limited by the pattern height if a single RML is used by impinging X‐rays parallel to the substrate, many RMLs at regular intervals in the orthogonal direction were fabricated by tilted exposure. By inclining the substrate correspondingly to the tilted exposure, 378000 X‐ray line foci were generated with a length in the centimetre range and constant intervals in the sub‐micrometre range. The capability of this new X‐ray focusing device was first confirmed using ray‐tracing simulations and then using synchrotron radiation at BL20B2 of SPring‐8, Japan. Taking account of the fact that the refractive lens is effective for focusing high‐energy X‐rays, the experiment was performed with 35 keV X‐rays. Next, by scanning a specimen through the line foci, this device was used to perform large FOV pixel super‐resolution scanning transmission hard X‐ray microscopy (PSR‐STHXM) with a 780 ± 40 nm spatial resolution within an FOV of 1.64 cm × 1.64 cm (limited by the detector area) and a total scanning time of 4 min. Biomedical implant abutments fabricated via selective laser melting using Ti–6Al–4V medical alloy were measured by PSR‐STHXM, suggesting its unique potential for studying extended and thick specimens. Although the super‐resolution function was realized in one dimension in this study, it can be expanded to two dimensions by aligning a pair of presented devices orthogonally.
    Description: A new X‐ray focusing device generates hundreds of thousands of line foci, periodically spaced in the sub‐micrometre range, with centimetre length. It enables to achieve large FOV pixel super‐resolution scanning transmission hard X‐ray microscopy. image
    Keywords: 502.82 ; inclined refractive X‐ray multi‐lens array ; pixel super‐resolution ; scanning transmission hard X‐ray microscopy ; deep X‐ray lithography and electroplating
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    A new concept for temporal gating of synchrotron X‐ray pulses (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-07-02
    Description: A new concept for temporal gating of synchrotron X‐ray pulses based on laser‐induced thermal transient gratings is presented. First experimental tests of the concept yield a diffraction efficiency of 0.18%; however, the calculations indicate a theoretical efficiency and contrast of 〉30% and 10−5, respectively. The full efficiency of the pulse picker has not been reached yet due to a long‐range thermal deformation of the sample after absorption of the excitation laser. This method can be implemented in a broad spectral range (100 eV to 20 keV) and is only minimally invasive to an existing setup.
    Description: A new concept for temporal gating of synchrotron X‐ray pulses based on laser‐induced thermal transient gratings is presented.
    Keywords: 548 ; synchrotron ; time‐resolved ; thermal deformation ; transient grating ; pulse picking
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  • 75
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    The time‐resolved hard X‐ray diffraction endstation KMC‐3 XPP at BESSY II (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-06
    Description: The time‐resolved hard X‐ray diffraction endstation KMC‐3 XPP for optical pump/X‐ray probe experiments at the electron storage ring BESSY II is dedicated to investigating the structural response of thin film samples and heterostructures after their excitation with ultrashort laser pulses and/or electric field pulses. It enables experiments with access to symmetric and asymmetric Bragg reflections via a four‐circle diffractometer and it is possible to keep the sample in high vacuum and vary the sample temperature between ∼15 K and 350 K. The femtosecond laser system permanently installed at the beamline allows for optical excitation of the sample at 1028 nm. A non‐linear optical setup enables the sample excitation also at 514 nm and 343 nm. A time‐resolution of 17 ps is achieved with the `low‐α' operation mode of the storage ring and an electronic variation of the delay between optical pump and hard X‐ray probe pulse conveniently accesses picosecond to microsecond timescales. Direct time‐resolved detection of the diffracted hard X‐ray synchrotron pulses use a gated area pixel detector or a fast point detector in single photon counting mode. The range of experiments that are reliably conducted at the endstation and that detect structural dynamics of samples excited by laser pulses or electric fields are presented.
    Description: The KMC‐3 XPP endstation of the synchrotron BESSY II is dedicated to time‐resolved studies of structural dynamics of matter upon optical and/or electrical excitation using hard X‐ray diffraction with an accessible time range from 17 ps to several microseconds. image
    Keywords: 548 ; beamline instrumentation ; time‐resolved X‐ray diffraction ; optical excitation ; thermal transport ; ferroelectric switching
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    Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: The crystal structures of sodium ethoxide (sodium ethanolate, NaOEt), sodium n‐propoxide (sodium n‐propanolate, NaOnPr), sodium n‐butoxide (sodium n‐butanolate, NaOnBu) and sodium n‐pentoxide (sodium n‐amylate, NaOnAm) were determined from powder X‐ray diffraction data. NaOEt crystallizes in space group P421m, with Z = 2, and the other alkoxides crystallize in P4/nmm, with Z = 2. To resolve space‐group ambiguities, a Bärnighausen tree was set up, and Rietveld refinements were performed with different models. In all structures, the Na and O atoms form a quadratic net, with the alkyl groups pointing outwards on both sides (anti‐PbO type). The alkyl groups are disordered. The disorder becomes even more pronounced with increasing chain length. Recrystallization from the corresponding alcohols yielded four sodium alkoxide solvates: sodium ethoxide ethanol disolvate (NaOEt·2EtOH), sodium n‐propoxide n‐propanol disolvate (NaOnPr·2nPrOH), sodium isopropoxide isopropanol pentasolvate (NaOiPr·5iPrOH) and sodium tert‐amylate tert‐amyl alcohol monosolvate (NaOtAm·tAmOH, tAm = 2‐methyl‐2‐butyl). Their crystal structures were determined by single‐crystal X‐ray diffraction. All these solvates form chain structures consisting of Na+, –O− and –OH groups, encased by alkyl groups. The hydrogen‐bond networks diverge widely among the solvate structures. The hydrogen‐bond topology of the iPrOH network in NaOiPr·5iPrOH shows branched hydrogen bonds and differs considerably from the networks in pure crystalline iPrOH.
    Description: The crystal structures of NaOEt, NaOPr, NaOBu and NaOAm (Am = amyl = pentyl) were determined from powder data. These compounds crystallize in an anti‐PbO structure in the space groups P21m and P4/nmm. Additionally, solvates with the composition NaOEt·2EtOH, NaOPr·2PrOH, NaOiPr·5iPrOH and NaOtAm·tAmOH were synthesized, and their structures were determined from single crystals. They form interesting chain structures of different compositions and topologies. image
    Keywords: 548 ; sodium alkoxide ; powder data ; solvate ; isopropanol ; Bärnighausen tree ; PXRD
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    Small‐angle X‐ray scattering from GaN nanowires on Si(111): facet truncation rods, facet roughness and Porod's law (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: Small‐angle X‐ray scattering from GaN nanowires grown on Si(111) is measured in the grazing‐incidence geometry and modelled by means of a Monte Carlo simulation that takes into account the orientational distribution of the faceted nanowires and the roughness of their side facets. It is found that the scattering intensity at large wavevectors does not follow Porod's law I(q) ∝ q−4. The intensity depends on the orientation of the side facets with respect to the incident X‐ray beam. It is maximum when the scattering vector is directed along a facet normal, reminiscent of surface truncation rod scattering. At large wavevectors q, the scattering intensity is reduced by surface roughness. A root‐mean‐square roughness of 0.9 nm, which is the height of just 3–4 atomic steps per micrometre‐long facet, already gives rise to a strong intensity reduction.
    Description: The intensity of small‐angle X‐ray scattering from GaN nanowires on Si(111) depends on the orientation of the side facets with respect to the incident beam. This reminiscence of truncation rod scattering gives rise to a deviation from Porod's law. A roughness of just 3–4 atomic steps per micrometre‐long side facet notably changes the intensity curves. image
    Keywords: 548 ; nanowires ; Porod's law ; facet truncation rods ; small‐angle X‐ray scattering ; SAXS ; grazing‐incidence small‐angle X‐ray scattering ; GISAXS
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    The accuracy of protein models automatically built into cryo‐EM maps with ARP/wARP (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-28
    Description: Recent developments in cryogenic electron microscopy (cryo‐EM) have enabled structural studies of large macromolecular complexes at resolutions previously only attainable using macromolecular crystallography. Although a number of methods can already assist in de novo building of models into high‐resolution cryo‐EM maps, automated and reliable map interpretation remains a challenge. Presented here is a systematic study of the accuracy of models built into cryo‐EM maps using ARP/wARP. It is demonstrated that the local resolution is a good indicator of map interpretability, and for the majority of the test cases ARP/wARP correctly builds 90% of main‐chain fragments in regions where the local resolution is 4.0 Å or better. It is also demonstrated that the coordinate accuracy for models built into cryo‐EM maps is comparable to that of X‐ray crystallographic models at similar local cryo‐EM and crystallographic resolutions. The model accuracy also correlates with the refined atomic displacement parameters.
    Keywords: 548 ; ARP/wARP ; model building ; cryo‐EM ; model accuracy ; sequence assignment
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    Synthesis, crystal structure and structure–property relations of strontium orthocarbonate, Sr2CO4 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-06-05
    Description: Carbonates containing CO4 groups as building blocks have recently been discovered. A new orthocarbonate, Sr2CO4 is synthesized at 92 GPa and at a temperature of 2500 K. Its crystal structure was determined by in situ synchrotron single‐crystal X‐ray diffraction, selecting a grain from a polycrystalline sample. Strontium orthocarbonate crystallizes in the orthorhombic crystal system (space group Pnma) with CO4, SrO9 and SrO11 polyhedra as the main building blocks. It is isostructural to Ca2CO4. DFT calculations reproduce the experimental findings very well and have, therefore, been used to predict the equation of state, Raman and IR spectra, and to assist in the discussion of bonding in this compound.
    Description: A new orthocarbonate, Sr2CO4, was synthesized under extreme pressure and temperature conditions of 92 GPa and 2500 K, respectively. The crystal structure of the compound s fully characterized in situ by synchrotron single‐crystal X‐ray diffraction and DFT calculations were employed to provide insight into its equation of state, Raman and IR spectra, and bonding. image
    Keywords: 548 ; orthocarbonates ; crystal structure ; single‐crystal X‐ray diffraction ; high pressure ; Sr2CO4
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  • 80
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    Anomalous SAXS at P12 beamline EMBL Hamburg: instrumentation and applications (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-28
    Description: Small‐angle X‐ray scattering (SAXS) is an established method for studying nanostructured systems and in particular biological macromolecules in solution. To obtain element‐specific information about the sample, anomalous SAXS (ASAXS) exploits changes of the scattering properties of selected atoms when the energy of the incident X‐rays is close to the binding energy of their electrons. While ASAXS is widely applied to condensed matter and inorganic systems, its use for biological macromolecules is challenging because of the weak anomalous effect. Biological objects are often only available in small quantities and are prone to radiation damage, which makes biological ASAXS measurements very challenging. The BioSAXS beamline P12 operated by the European Molecular Biology Laboratory (EMBL) at the PETRA III storage ring (DESY, Hamburg) is dedicated to studies of weakly scattering objects. Here, recent developments at P12 allowing for ASAXS measurements are presented. The beamline control, data acquisition and data reduction pipeline of the beamline were adapted to conduct ASAXS experiments. Modelling tools were developed to compute ASAXS patterns from atomic models, which can be used to analyze the data and to help designing appropriate data collection strategies. These developments are illustrated with ASAXS experiments on different model systems performed at the P12 beamline.
    Keywords: 548 ; ASAXS ; biological SAXS ; metalloproteins ; gold nanoparticles ; anomalous scattering ; beamline development
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    Symmetry relations in wurtzite nitrides and oxide nitrides and the curious case of Pmc21 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-27
    Description: Binary III–V nitrides such as AlN, GaN and InN in the wurtzite‐type structure have long been considered as potent semiconducting materials because of their optoelectronic properties, amongst others. With rising concerns over the utilization of scarce elements, a replacement of the trivalent cations by others in ternary and multinary nitrides has led to the development of different variants of nitrides and oxide nitrides crystallizing in lower‐symmetry variants of wurtzite. This work presents the symmetry relationships between these structural types specific to nitrides and oxide nitrides and updates some prior work on this matter. The non‐existence of compounds crystallizing in Pmc21, formally the highest subgroup of the wurtzite type fulfilling Pauling's rules for 1:1:2 stoichiometries, has been puzzling scientists for a while; a rationalization is given, from a crystallographic basis, of why this space group is unlikely to be adopted.
    Keywords: 548 ; group–subgroup relationships ; nitride materials ; wurtzite type
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    Comparison and evaluation of pair distribution functions, using a similarity measure based on cross‐correlation functions (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-20
    Description: An approach for the comparison of pair distribution functions (PDFs) has been developed using a similarity measure based on cross‐correlation functions. The PDF is very sensitive to changes in the local structure, i.e. small deviations in the structure can cause large signal shifts and significant discrepancies between the PDFs. Therefore, a comparison based on pointwise differences (e.g. R values and difference curves) may lead to the assumption that the investigated PDFs as well as the corresponding structural models are not in agreement at all, whereas a careful visual inspection of the investigated structural models and corresponding PDFs may reveal a relatively good match. To quantify the agreement of different PDFs for those cases an alternative approach is introduced: the similarity measure based on cross‐correlation functions. In this paper, the power of this application of the similarity measure to the analysis of PDFs is highlighted. The similarity measure is compared with the classical Rwp values as representative of the comparison based on pointwise differences as well as with the Pearson product‐moment correlation coefficient, using polymorph IV of barbituric acid as an example.
    Description: A novel approach to the quantification of the agreement between pair distribution functions by a similarity measure based on cross‐correlation functions is introduced and evaluated. image
    Keywords: 548 ; pair distribution functions ; similarity measures ; total scattering techniques ; cross‐correlation functions ; R values
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    Novel experimental setup for megahertz X‐ray diffraction in a diamond anvil cell at the High Energy Density (HED) instrument of the European X‐ray Free‐Electron Laser (EuXFEL) (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-26
    Description: The high‐precision X‐ray diffraction setup for work with diamond anvil cells (DACs) in interaction chamber 2 (IC2) of the High Energy Density instrument of the European X‐ray Free‐Electron Laser is described. This includes beamline optics, sample positioning and detector systems located in the multipurpose vacuum chamber. Concepts for pump–probe X‐ray diffraction experiments in the DAC are described and their implementation demonstrated during the First User Community Assisted Commissioning experiment. X‐ray heating and diffraction of Bi under pressure, obtained using 20 fs X‐ray pulses at 17.8 keV and 2.2 MHz repetition, is illustrated through splitting of diffraction peaks, and interpreted employing finite element modeling of the sample chamber in the DAC.
    Description: The high‐precision X‐ray diffraction (XRD) setup for work with diamond anvil cells (DACs) in Interaction Chamber 2 of the High Energy Density (HED) instrument of the European X‐ray Free‐Electron Laser is described. image
    Keywords: 548 ; diamond anvil cells ; X‐ray free‐electron lasers ; high‐precision X‐ray diffraction ; finite element modeling
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    The anisotropy in the optical constants of quartz crystals for soft X‐rays (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-26
    Description: The refractive index of a y‐cut SiO2 crystal surface is reconstructed from orientation‐dependent soft X‐ray reflectometry measurements in the energy range from 45 to 620 eV. Owing to the anisotropy of the crystal structure in the (100) and (001) directions, a significant deviation of the measured reflectance at the Si L2,3 and O K absorption edges is observed. The anisotropy in the optical constants reconstructed from these data is also confirmed by ab initio Bethe–Salpeter equation calculations for the O K edge. This new experimental data set expands the existing literature data for quartz crystal optical constants significantly, particularly in the near‐edge regions.
    Description: The refractive index of a y‐cut SiO2 crystal surface is reconstructed from polarization‐dependent soft X‐ray reflectometry measurements in the energy range from 45 to 620 eV. The reconstructed anisotropy in the optical constants is also confirmed by ab initio Bethe–Salpeter equation calculations of the O K edge. image
    Keywords: 548 ; optical constants ; quartz ; anisotropy ; soft X‐ray reflectometry
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    Unravelling the crystal structure of Nd5.8WO12−δ and Nd5.7W0.75Mo0.25O12−δ mixed ionic electronic conductors (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-07-05
    Description: Mixed ionic electronic conducting ceramics Nd6−yWO12−δ (δ is the oxygen deficiency) provide excellent stability in harsh environments containing strongly reactive gases such as CO2, CO, H2, H2O or H2S. Due to this chemical stability, they are promising and cost‐efficient candidate materials for gas separation, catalytic membrane reactors and protonic ceramic fuel cell technologies. As in La6−yWO12−δ, the ionic/electronic transport mechanism in Nd6−yWO12−δ is expected to be largely controlled by the crystal structure, the conclusive determination of which is still lacking. This work presents a crystallographic study of Nd5.8WO12−δ and molybdenum‐substituted Nd5.7W0.75Mo0.25O12−δ prepared by the citrate complexation route. High‐resolution synchrotron and neutron powder diffraction data were used in combined Rietveld refinements to unravel the crystal structure of Nd5.8WO12−δ and Nd5.7W0.75Mo0.25O12−δ. Both investigated samples crystallize in a defect fluorite crystal structure with space group Fm3m and doubled unit‐cell parameter due to cation ordering. Mo replaces W at both Wyckoff sites 4a and 48h and is evenly distributed, in contrast with La6−yWO12−δ. X‐ray absorption spectroscopy as a function of partial pressure pO2 in the near‐edge regions excludes oxidation state changes of Nd (Nd3+) and W (W6+) in reducing conditions: the enhanced hydrogen permeation, i.e. ambipolar conduction, observed in Mo‐substituted Nd6−yWO12−δ is therefore explained by the higher Mo reducibility and the creation of additional – disordered – oxygen vacancies.
    Description: The crystal structures of non‐substituted and Mo‐substituted neodymium tungstates are described in detail through neutron diffraction and high‐resolution X‐ray diffraction. Combined X‐ray and neutron diffraction refinements and electron probe micro‐analysis were employed to locate Mo atoms in the crystal structure of Nd6−yW1−zMozO12−δ (z = 0, 0.25), while X‐ray absorption spectroscopy in the near‐edge regions confirmed no changes in the oxidation states of Nd and W.
    Keywords: 548 ; powder diffraction ; mixed conductors ; X‐ray absorption spectroscopy (XAS) ; Nd6−yWO12−δ
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  • 86
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    High‐temperature treatments of niobium under high vacuum, dilute air‐ and nitrogen‐atmospheres as investigated by in situ X‐ray absorption spectroscopy (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-30
    Description: Niobium metal foils were heat‐treated at 900°C under different conditions and in situ investigated with time‐resolved X‐ray absorption fine‐structure (EXAFS and XANES) measurements. The present study aims to mimic the conditions usually applied for heat treatments of Nb materials used for superconducting radiofrequency cavities, in order to better understand the evolving processes during vacuum annealing as well as for heat treatments in controlled dilute gases. Annealing in vacuum in a commercially available cell showed a substantial amount of oxidation, so that a designated new cell was designed and realized, allowing treatments under clean high‐vacuum conditions as well as under well controllable gas atmospheres. The experiments performed under vacuum demonstrated that the original structure of the Nb foils is preserved, while a detailed evaluation of the X‐ray absorption fine‐structure data acquired during treatments in dilute air atmospheres (10−5 mbar to 10−3 mbar) revealed a linear oxidation with the time of the treatment, and an oxidation rate proportional to the oxygen (air) pressure. The structure of the oxide appears to be very similar to that of polycrystalline NbO. The cell also permits controlled exposures to other reactive gases at elevated temperatures; here the Nb foils were exposed to dilute nitrogen atmospheres after a pre‐conditioning of the studied Nb material for one hour under high‐vacuum conditions, in order to imitate typical conditions used for nitrogen doping of cavity materials. Clear structural changes induced by the N2 exposure were found; however, no evidence for the formation of niobium nitride could be derived from the EXAFS and XANES experiments. The presented results establish the feasibility to study the structural changes of the Nb materials in situ during heat treatments in reactive gases with temporal resolution, which are important to better understand the underlaying mechanisms and the dynamics of phase formation during those heat treatments in more detail.
    Keywords: 548 ; in situ EXAFS ; high temperature ; time‐resolved EXAFS ; niobium
    Type: article
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  • 87
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    Pressure‐induced Pb–Pb bonding and phase transition in Pb2SnO4 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: High‐pressure single‐crystal to 20 GPa and powder diffraction measurements to 50 GPa, show that the structure of Pb2SnO4 strongly distorts on compression with an elongation of one axis. A structural phase transition occurs between 10 GPa and 12 GPa, with a change of space group from Pbam to Pnam. The resistivity decreases by more than six orders of magnitude when pressure is increased from ambient conditions to 50 GPa. This insulator‐to‐semiconductor transition is accompanied by a reversible appearance change from transparent to opaque. Density functional theory‐based calculations show that at ambient conditions the channels in the structure host the stereochemically‐active Pb 6s2 lone electron pairs. On compression the lone electron pairs form bonds between Pb2+ ions. Also provided is an assignment of irreducible representations to the experimentally observed Raman bands.
    Description: The structure of Pb2SnO4 is found to strongly distort on compression and a structural phase transition with a change of space group from Pbam to Pnam occurs at ∼11 GPa. Our complementary DFT‐based calculations show that at ambient conditions, the channels in the structure host the stereochemically active Pb 6s2 lone electron pairs which form bonds between the Pb2+ ions with increasing pressure. image
    Keywords: 548 ; lead stannate (Pb2SnO4) ; density functional theory ; high‐pressure X‐ray diffraction ; pressure‐induced phase transition ; insulator–semiconductor transition
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  • 88
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    A discussion on `Domain formation and phase transitions in the wurtzite‐based heterovalent ternaries: a Landau theory analysis' (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-05
    Description: Heterovalent ternary nitrides are considered one of the promising classes of materials for photovoltaics, combining attractive physical properties with low toxicity and element abundance. One of the front‐runner systems under consideration is ZnSnN2. Although it is nominally a ternary compound, no clear crystallographic evidence for cation ordering has been observed so far. An attempt to elucidate this discrepancy [Quayle (2020). Acta Cryst. A76, 410–420] was the trigger for an intensive discussion between the authors, and an agreement was reached to elaborate on some points in order to set things in perspective. Rather than using a conventional comment–answer scheme, this is published in the form of a joint discussion to celebrate constructive criticism and collegiality.
    Description: A scientific exchange on an earlier paper [Quayle (2020). Acta Cryst. A76, 410–420] has led to the clarification of some of the points. image
    Keywords: 548 ; group–subgroup relationships ; nitride materials ; wurtzite type
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  • 89
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    X‐SPEC: a 70 eV to 15 keV undulator beamline for X‐ray and electron spectroscopies (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-26
    Description: X‐SPEC is a high‐flux spectroscopy beamline at the KIT (Karlsruhe Institute of Technology) Synchrotron for electron and X‐ray spectroscopy featuring a wide photon energy range. The beamline is equipped with a permanent magnet undulator with two magnetic structures of different period lengths, a focusing variable‐line‐space plane‐grating monochromator, a double‐crystal monochromator and three Kirkpatrick–Baez mirror pairs. By selectively moving these elements in or out of the beam, X‐SPEC is capable of covering an energy range from 70 eV up to 15 keV. The flux of the beamline is maximized by optimizing the magnetic design of the undulator, minimizing the number of optical elements and optimizing their parameters. The beam can be focused into two experimental stations while maintaining the same spot position throughout the entire energy range. The first experimental station is optimized for measuring solid samples under ultra‐high‐vacuum conditions, while the second experimental station allows in situ and operando studies under ambient conditions. Measurement techniques include X‐ray absorption spectroscopy (XAS), extended X‐ray absorption fine structure (EXAFS), photoelectron spectroscopy (PES) and hard X‐ray PES (HAXPES), as well as X‐ray emission spectroscopy (XES) and resonant inelastic X‐ray scattering (RIXS).
    Description: X‐SPEC is a high‐flux undulator beamline for electron and X‐ray spectroscopy with an energy range from 70 eV to 15 keV. It offers X‐ray absorption spectroscopy (XAS), extended X‐ray absorption fine structure (EXAFS), photoelectron spectroscopy (PES) and hard X‐ray PES (HAXPES), as well as X‐ray emission spectroscopy (XES) and resonant inelastic X‐ray scattering (RIXS) for in vacuo, in situ and operando sample environments. image
    Keywords: 548 ; undulator beamline ; soft X‐ray ; tender X‐ray ; hard X‐ray ; in situ ; operando ; HAXPES ; RIXS ; XAS ; XES
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  • 90
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    On incoherent diffractive imaging (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2022-04-07
    Description: Incoherent diffractive imaging (IDI) promises structural analysis with atomic resolution based on intensity interferometry of pulsed X‐ray fluorescence emission. However, its experimental realization is still pending and a comprehensive theory of contrast formation has not been established to date. Explicit expressions are derived for the equal‐pulse two‐point intensity correlations, as the principal measured quantity of IDI, with full control of the prefactors, based on a simple model of stochastic fluorescence emission. The model considers the photon detection statistics, the finite temporal coherence of the individual emissions, as well as the geometry of the scattering volume. The implications are interpreted in view of the most relevant quantities, including the fluorescence lifetime, the excitation pulse, as well as the extent of the scattering volume and pixel size. Importantly, the spatiotemporal overlap between any two emissions in the sample can be identified as a crucial factor limiting the contrast and its dependency on the sample size can be derived. The paper gives rigorous estimates for the optimum sample size, the maximum photon yield and the expected signal‐to‐noise ratio under optimal conditions. Based on these estimates, the feasibility of IDI experiments for plausible experimental parameters is discussed. It is shown in particular that the mean number of photons per detector pixel which can be achieved with X‐ray fluorescence is severely limited and as a consequence imposes restrictive constraints on possible applications.
    Description: Starting from a simple model of stochastic fluorescence emission, a theory is derived of contrast formation and signal‐to‐noise ratio for incoherent diffractive imaging; its feasibility for plausible experimental parameters is discussed. image
    Keywords: ddc:548
    Language: English
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  • 91
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    Increased petrogenic and biospheric organic carbon burial in sub‐Antarctic fjord sediments in response to recent glacier retreat (2021)
    Wiley
    In:  EPIC3Limnology and Oceanography, Wiley, 66(12), pp. 4347-4362, ISSN: 0024-3590
    Details
    Publication Date: 2022-03-07
    Description: Fjords are recognized as hotspots of organic carbon (OC) burial in the coastal ocean. In fjords with glaciated catchments, glacier discharge carries large amounts of suspended matter. This sedimentary load includes OC from bedrock and terrigenous sources (modern vegetation, peat, soil deposits), which is either buried in the fjord or remineralized during export, acting as a potential source of CO2 to the atmosphere. In sub-Antarctic South Georgia, fjord-terminating glaciers have been retreating during the past decades, likely as a response to changing climate conditions. We determine sources of OC in surface sediments of Cumberland Bay, South Georgia, using lipid biomarkers and the bulk 14C isotopic composition, and quantify OC burial at present and for the time period of documented glacier retreat (between 1958 and 2017). Petrogenic OC is the dominant type of OC in proximity to the present-day calving fronts (60.4 ± 1.4% to 73.8 ± 2.6%) and decreases to 14.0 ± 2.7% outside the fjord, indicating that petrogenic OC is effectively buried in the fjord. Beside of marine OC, terrigenous OC comprises 2.7 ± 0.5% to 7.9 ± 5.9% and is mostly derived from modern plants and Holocene peat and soil deposits that are eroded along the flanks of the fjord, rather than released by the retreating fjord glaciers. We estimate that the retreat of tidewater glaciers between 1958 and 2017 led to an increase in petrogenic carbon accumulation of 22% in Cumberland West Bay and 6.5% in Cumberland East Bay, suggesting that successive glacier retreat does not only release petrogenic OC into the fjord, but also increases the capacity of OC burial.
    Repository Name: EPIC Alfred Wegener Institut
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  • 92
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    A 560-440 ka tephra record from the Mercure Basin, southern Italy: volcanological and tephrostratigraphic implications (2021)
    Wiley
    Details
    Publication Date: 2022-04-22
    Description: Integrated electron microprobe analyses (EMPAs) on glass and Sr–Nd isotope analyses have been performed on 17 tephras from the Middle Pleistocene Mercure lacustrine succession, southern Apennines. Two 40Ar/39Ar ages and the recognition of four relevant tephras from Colli Albani, Sabatini and possibly Roccamonfina volcanoes allowed us to ascribe the investigated succession to the late Marine Isotope Stage (MIS) 15–12 interval (560–440 ka). The Sr–Nd isotopes and major element glass compositions allowed us to attribute 10 out of the other 13 tephras to a poorly known activity of the Roccamofina volcano, whereas two layers were tentatively attributed to previously unknown Middle Pleistocene activity of Ponza Island or Campanian volcanoes, and one to Salina Island. The tephrostratigraphic correlation of the Mercure tephras with the Acerno lacustrine pollen record (Campania) also allowed us to evaluate the climatostratigraphic position of the tephras within the framework of the MIS 15–12 climatic variability. These results were obtained by combining the Sr–Nd isotope ratio with EMPA and 40Ar/39Ar geochronological data. This confirms the notable consistency of this approach for studying the Mediterranean Middle Pleistocene tephrostratigraphy, which, despite its great potential for both volcanology and Quaternary studies, has been hitherto barely explored.
    Description: Published
    Description: 232–248
    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: 40Ar/39Ar dating; EMPA glass compositions ; Middle Pleistocene; ; peri-Tyrrhenian explosive volcanisms ; Sr isotopes.
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 93
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    Structure determination of organic compounds by a fit to the pair distribution function from scratch without prior indexing (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-26
    Description: A method for the ab initio crystal structure determination of organic compounds by a fit to the pair distribution function (PDF), without prior knowledge of lattice parameters and space group, has been developed. The method is called `PDF‐Global‐Fit' and is implemented by extension of the program FIDEL (fit with deviating lattice parameters). The structure solution is based on a global optimization approach starting from random structural models in selected space groups. No prior indexing of the powder data is needed. The new method requires only the molecular geometry and a carefully determined PDF. The generated random structures are compared with the experimental PDF and ranked by a similarity measure based on cross‐correlation functions. The most promising structure candidates are fitted to the experimental PDF data using a restricted simulated annealing structure solution approach within the program TOPAS, followed by a structure refinement against the PDF to identify the correct crystal structure. With the PDF‐Global‐Fit it is possible to determine the local structure of crystalline and disordered organic materials, as well as to determine the local structure of unindexable powder patterns, such as nanocrystalline samples, by a fit to the PDF. The success of the method is demonstrated using barbituric acid as an example. The crystal structure of barbituric acid form IV solved and refined by the PDF‐Global‐Fit is in excellent agreement with the published crystal structure data.
    Keywords: 548 ; pair distribution function analysis ; structure determination ; total scattering technique ; similarity measures ; PDF‐Global‐Fit
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  • 94
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    Structural basis of chitin utilization by a GH20 β‐N‐acetylglucosaminidase from Vibrio campbellii strain ATCC BAA‐1116 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-07-01
    Description: Vibrio species play a crucial role in maintaining the carbon and nitrogen balance between the oceans and the land through their ability to employ chitin as a sole source of energy. This study describes the structural basis for the action of the GH20 β‐N‐acetylglucosaminidase (VhGlcNAcase) in chitin metabolism by Vibrio campbellii (formerly V. harveyi) strain ATCC BAA‐1116. Crystal structures of wild‐type VhGlcNAcase in the absence and presence of the sugar ligand, and of the unliganded D437A mutant, were determined. VhGlcNAcase contains three distinct domains: an N‐terminal carbohydrate‐binding domain linked to a small α+β domain and a C‐terminal (β/α)8 catalytic domain. The active site of VhGlcNAcase has a narrow, shallow pocket that is suitable for accommodating a small chitooligosaccharide. VhGlcNAcase is a monomeric enzyme of 74 kDa, but its crystal structures show two molecules of enzyme per asymmetric unit, in which Gln16 at the dimeric interface of the first molecule partially blocks the entrance to the active site of the neighboring molecule. The GlcNAc unit observed in subsite −1 makes exclusive hydrogen bonds to the conserved residues Arg274, Tyr530, Asp532 and Glu584, while Trp487, Trp546, Trp582 and Trp505 form a hydrophobic wall around the −1 GlcNAc. The catalytic mutants D437A/N and E438A/Q exhibited a drastic loss of GlcNAcase activity, confirming the catalytic role of the acidic pair (Asp437–Glu438).
    Description: Crystal structures of a GH20 β‐N‐acetylglucosaminidase from V. campbellii reveal substrate specificity in chitin utilization.
    Keywords: 577.14 ; GH20 β‐N‐acetylglucosaminidase ; chitin recycling ; Vibrio spp ; marine bacteria
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  • 95
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    Back-Arc Extension of the Central Bransfield Basin Induced by Ridge–Trench Collision: Implications From Ambient Noise Tomography and Stress Field Inversion (2021)
    Wiley
    In:  EPIC3Geophysical Research Letters, Wiley, 48(21), ISSN: 0094-8276
    Details
    Publication Date: 2021-11-02
    Description: The Bransfield Basin is a young (∼4 Ma) back-arc basin related to the remnant subduction of the Phoenix Plate that once existed along the entire Pacific margin of the Antarctic Peninsula. Based on a recently deployed amphibious seismic network, we use ambient noise tomography to obtain the S-wave velocity structure in the Central Bransfield Basin (CBB). Combining with the stress field inverted from focal mechanisms, our images reveal that the CBB suffers a significant extension in the northwest-southeast direction. The extension is strongest in the northeastern CBB with associated mantle exhumation and weakens to the southwest with decoupled deformations between the upper crust and lithospheric mantle. Such an along-strike variation of extension can be explained by slab window formation and forearc rotation, which are associated with the Phoenix Plate detachment during the ridge–trench collisions at the southwest of the Hero Fracture Zone.
    Repository Name: EPIC Alfred Wegener Institut
    Type: Article , peerRev
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  • 96
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    Statistical Uncertainty in Paleoclimate Proxy Reconstructions (2021)
    Wiley
    In:  EPIC3Geophysical Research Letters, Wiley, 48, pp. e2021GL092773, ISSN: 0094-8276
    Details
    Publication Date: 2021-08-23
    Description: A quantitative analysis of any environment older than the instrumental record relies on proxies. Uncertainties associated with proxy reconstructions are often underestimated, which can lead to artificial conflict between different proxies, and between data and models. In this paper, using ordinary least squares linear regression as a common example, we describe a simple, robust and generalizable method for quantifying uncertainty in proxy reconstructions. We highlight the primary controls on the magnitude of uncertainty, and compare this simple estimate to equivalent estimates from Bayesian, nonparametric and fiducial statistical frameworks. We discuss when it may be possible to reduce uncertainties, and conclude that the unexplained variance in the calibration must always feature in the uncertainty in the reconstruction. This directs future research toward explaining as much of the variance in the calibration data as possible. We also advocate for a “data-forward” approach, that clearly decouples the presentation of proxy data from plausible environmental inferences.
    Repository Name: EPIC Alfred Wegener Institut
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  • 97
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    Stable nitrogen isotope analysis of amino acids as a new tool to clarify complex parasite–host interactions within food webs (2021)
    Wiley
    In:  EPIC3Oikos, Wiley, ISSN: 0030-1299
    Details
    Publication Date: 2021-08-26
    Description: Traditional bulk isotopic analysis is a pivotal tool for mapping consumer–resource interactions in food webs but has largely failed to adequately describe parasite–host relationships. Thus, parasite–host interactions remain undescribed in food web frameworks despite these relationships increasing linkage density, connectance and ecosystem biomass. Compound-specific stable isotopes from amino acids provides a promising novel approach that may aid in mapping parasite–host relationships in food webs. Here we apply a combination of traditional bulk stable isotope analyses and compound-specific isotopic analysis of nitrogen in amino acids to examine resource use and trophic interactions of five parasites from three hosts from a marine coastal food web (Wadden Sea, European Atlantic). By comparing isotopic compositions of bulk and amino acid nitrogen, we aimed to characterize isotopic fractionation occurring between parasites and their hosts and to clarify parasite trophic positions. Our results indicate that parasitic trophic interactions were more accurately identified using compound-specific stable isotope analysis due to removal of underlying source isotopic variation for both parasites and hosts. The compound-specific method provided clearer trophic discrimination factors in comparison to bulk isotope methods. Amino acid compound specific isotope analysis has widely been applied to examine trophic position within food webs, but our analyses suggest that the method is particularly useful for clarifying the feeding strategies for parasitic species. Baseline isotopic information provided by source amino acids allows clear identification of the fractionation from parasite metabolism by integrating underlying isotopic variations from the host tissues. However, like for bulk isotope analysis, the application of a universal trophic discrimination factor to parasite–host relationships remains inappropriate for compound-specific stable isotope analysis. Despite this limitation, compound-specific stable isotope analysis is and will continue to be a valuable tool to increase our understanding of parasitic interactions in marine food webs.
    Repository Name: EPIC Alfred Wegener Institut
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  • 98
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    Resolution of a bent‐crystal spectrometer for X‐ray free‐electron laser pulses: diamond versus silicon (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-09-29
    Description: The resolution function of a spectrometer based on a strongly bent single crystal (bending radius of 10 cm or less) is evaluated. It is shown that the resolution is controlled by two parameters: (i) the ratio of the lattice spacing of the chosen reflection to the crystal thickness and (ii) a single parameter comprising crystal thickness, its bending radius, distance to a detector, and anisotropic elastic constants of the chosen crystal. The results allow the optimization of the parameters of bent‐crystal spectrometers for the hard X‐ray free‐electron laser sources.
    Description: The resolution function of a bent‐crystal spectrometer for pulses of an X‐ray free‐electron laser is evaluated. Under appropriate conditions, the energy resolution reaches the ratio of the lattice spacing to the crystal thickness. image
    Keywords: 548 ; X‐ray free‐electron lasers ; X‐ray spectroscopy ; bent crystals ; diamond crystal optics ; femtosecond X‐ray diffraction
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  • 99
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    Separation of the inelastic and elastic scattering in time‐of‐flight mode on the pinhole small‐angle neutron scattering diffractometer KWS‐2 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-09-29
    Description: To study and control the incoherent inelastic background in small‐angle neutron scattering, which makes a significant contribution to the detected scattering from hydrocarbon systems, the KWS‐2 small‐angle neutron scattering diffractometer operated by the Jülich Centre for Neutron Science (JCNS) at Heinz‐Maier Leibnitz Zentrum (MLZ), Garching, Germany, was equipped with a secondary single‐disc chopper that is placed in front of the sample stage. This makes it possible to record in time‐of‐flight mode the scattered neutrons in the high‐Q regime of the instrument (i.e. short incoming wavelengths and detection distances) and to discard the inelastic component from the measured data. Examples of measurements on different materials routinely used as standard samples, sample containers and solvents in the experiments at KWS‐2 are presented. When only the elastic region of the spectrum is used in the data‐reduction procedure, a decrease of up to two times in the incoherent background of the experimentally measured scattering cross section may be obtained. The proof of principle is demonstrated on a solution of bovine serum albumin in D2O.
    Description: A new chopper has been installed at the sample position in front of the sample stage at the KWS‐2 small‐angle neutron‐scattering diffractometer of the Jülich Centre for Neutron Science. The pulsed beam and the time‐of‐flight data acquisition enable the separation of elastic and inelastic scattering from hydrogenous samples.
    Keywords: 548 ; TOF‐SANS ; incoherent neutron scattering ; inelastic neutron scattering ; hydrocarbon systems
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  • 100
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    Czochralski growth of mixed cubic sesquioxide crystals in the ternary system Lu2O3–Sc2O3–Y2O3 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-09-29
    Description: Cubic rare‐earth sesquioxide crystals are strongly demanded host materials for high power lasers, but due to their high melting points investigations on their thermodynamics and the growth of large‐size crystals of high optical quality remain a challenge. Detailed thermal investigations of the ternary system Lu2O3–Sc2O3–Y2O3 revealing a large range of compositions with melting temperatures below 2200°C and a minimum of 2053°C for the composition (Sc0.45Y0.55)2O3 are presented. These reduced temperatures enable for the first time the growth of high optical quality mixed sesquioxide crystals with disordered structure by the conventional Czochralski method from iridium crucibles. An (Er0.07Sc0.50Y0.43)2O3 crystal is successfully grown and characterized with respect to its crystallographic properties as well as its composition, thermal conductivity and optical absorption in the 1 µm range.
    Description: The phase diagram of the ternary system Lu2O3–Sc2O3–Y2O3 is investigated and compositions with melting points below 2200°C are found. This allows for the first successful growth of the mixed cubic sesquioxide crystal (Er0.07Sc0.50Y0.43)2O3 by the Czochralski method from an iridium crucible. image
    Keywords: 548 ; crystal growth ; optical materials ; phase diagrams ; melting points ; rare earth sesquioxides
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