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  • Articles  (523,986)
  • Wiley-Blackwell  (471,616)
  • International Union of Crystallography (IUCr)
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  • 101
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    New insights on the provenance of obsidian fragments of Ustica Island (Palermo, Sicily). (2017)
    Wiley-Blackwell
    Details
    Publication Date: 2017-12-11
    Description: In this study we applied a multidisciplinary approach, coupling geophysical and geochemical measurements, to unveil the provenance of 170 obsidian flakes, collected on the volcanic island of Ustica (Sicily). On this island there are some prehistoric settlements dated from the Neolithic to the Middle Bronze Age. Despite not having geological outcrops of obsidian rocks, the countryside of Ustica is rich in fragments of this volcanic glass, imported from other source areas. The study of obsidian findings was carried out first through visual observations and density measurements. At least two different obsidian families have been distinguished, probably imported from Lipari and Pantelleria islands. Analysing the magnetic properties of the samples, these two main sources were confirmed, but the possibility of other provenances was inferred. Finally, we characterized the geochemical signature of the Ustica obsidians by performing microchemical analyses through electron microprobe (EMPA) and laser ablation (LA–ICP–MS). The results were compared with literature data, confirming the presence of the Lipari and Pantelleria sources (Sicily) and indicating for the first time in this part of Italy a third provenance from Palmarola island (Latium). Our results shed new light on the commercial exchanges in the peri-Tyrrhenian area during the prehistoric age.
    Description: Published
    Description: 435–454
    Description: 1SR. TERREMOTI - Servizi e ricerca per la Società
    Description: 2SR. VULCANI - Servizi e ricerca per la Società
    Description: 3SR. AMBIENTE - Servizi e ricerca per la Società
    Description: JCR Journal
    Description: restricted
    Keywords: obsdian provenance ; LA-ICPMS ; 05. General::05.04. Instrumentation and techniques of general interest::05.04.99. General or miscellaneous
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 102
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    Local pattern of stress field and seismogenic sources in the Pergola-Melandro basin and the Agri valley (Southern Italy) (2018)
    Wiley-Blackwell
    Details
    Publication Date: 2018-03-20
    Description: Our study area is a ~50 km long section of the central-southern Apennines tectonic belt that includes the Pergola-Melandro basin and the Agri valley. This region is located between the areas interested by the 1980 Ms=6.9 Irpinia and the 1857 M=7.0 Val d’Agri earthquakes and is characterized by rare historical events and very low and sparse background seismicity. In this study we provide new seismological and geophysical information to identify the characteristics of the seismotectonics in the area, as the prevailing faulting mechanism and the fit of local to regional stress field. These data concern focal mechanisms from waveform modeling and P-wave polarities, analyses of borehole breakouts and detailed investigation of two seismic sequences. All the data cover a significantly broad range of magnitudes and depths and suggest that no important local variation in stress orientation seems to affect this area, which shows a NE-SW direction of extension consistent with that regionally observed in Southern Italy. Such local homogeneity in the stress field pattern is peculiar of the study area; the variations of orientation and/or type of stress observed in the northern Apennines or only less than 100 km toward the northwest within the same tectonic belt are absent here. Furthermore, there is a suggestion for a northeastward sense of dip of the seismogenic faults in the region, an interesting constraint to the characterization of seismic sources
    Description: Published
    Description: 575-583
    Description: 2T. Sorgente Sismica
    Description: JCR Journal
    Keywords: faulting ; seismicity ; 04. Solid Earth::04.07. Tectonophysics::04.07.05. Stress
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 103
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    Ocean ensemble forecasting. Part I: Ensemble Mediterranean winds from a Bayesian hierarchical model (2012)
    Wiley-Blackwell
    Details
    Publication Date: 2020-02-24
    Description: A Bayesian hierarchical model (BHM) is developed to estimate surface vector wind (SVW) fields and associated uncertainties over the Mediterranean Sea. The BHM–SVW incorporates data-stage inputs from analyses and forecasts of the European Centre for Medium-Range Weather Forecasts (ECMWF) and SVW retrievals from the QuikSCAT data record. The process-model stage of the BHM–SVW is based on a Rayleigh friction equation model for surface winds. Dynamical interpretations of posterior distributions of the BHM–SVW parameters are discussed. Ten realizations from the posterior distribution of the BHM–SVW are used to force the data-assimilation step of an experimental ensemble ocean forecast system for the Mediterranean Sea in order to create a set of ensemble initial conditions. The sequential data-assimilation method of the Mediterranean forecast system (MFS) is adapted to the ensemble implementation. Analyses of sample ensemble initial conditions for a single data-assimilation period in MFS are presented to demonstrate the multivariate impact of the BHM–SVW ensemble generation methodology. Ensemble initial-condition spread is quantified by computing standard deviations of ocean state variable fields over the ten ensemble members. The methodological findings in this article are of two kinds. From the perspective of statistical modelling, the process-model development is more closely related tophysicalbalances than inpreviousworkwithmodels for the SVW.Fromthe ocean forecast perspective, the generation of ocean ensemble initial conditions via BHM is shown to be practical for operational implementation in an ensemble ocean forecast system. Phenomenologically, ensemble spread generated via BHM–SVW occurs on ocean mesoscale time- and space-scales, in close association with strong synoptic-scale wind-forcing events. A companion article describes the impacts of the BHM–SVW ensemble method on the ocean forecast in comparisons with more traditional ensemble methods.
    Description: Published
    Description: 858–878
    Description: JCR Journal
    Description: embargoed_20140501
    Keywords: QuikSCAT surface winds ; 03. Hydrosphere::03.01. General::03.01.05. Operational oceanography
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 104
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    Low-temperature catalytic CO2 hydrogenation with geological quantities of ruthenium: a possible abiotic CH4 source in chromitite-rich serpentinized rocks. (2015)
    Wiley-Blackwell
    Details
    Publication Date: 2020-02-24
    Description: Metal-catalysed CO2 hydrogenation is considered a source of methane in serpentinized (hydrated) igneous rocks and a fundamental abiotic process germane to the origin of life. Iron, nickel, chromium and cobalt are the catalysts typically employed in hydrothermal simulation experiments to obtain methane at temperatures 〉200°C. However, land-based present-day serpentinization and abiotic gas apparently develop below 100°C, down to approximately 40–50°C. Here, we document considerable methane production in thirteen CO2 hydrogenation experiments performed in a closed dry system, from 20 to 90°C and atmospheric pressure, over 0.9–122 days, using concentrations of non-pretreated ruthenium equivalent to those occurring in chromitites in ophiolites or igneous complexes (from 0.4 to 76 mg of Ru, equivalent to the amount occurring approximately in 0.4–760 kg of chromitite). Methane production increased with time and temperature, reaching approximately 87 mg CH4 per gram of Ru after 30 days (2.9 mgCH4/gru/day) at 90°C. At room temperature, CH4 production rate was approximately three orders of magnitude lower (0.003 mgCH4/gru/day). We report the first stable carbon and hydrogen isotope ratios of abiotic CH4 generated below 100°C. Using initial d13CCO2 of -40&, we obtained room temperature d13CCH4 values as 13C depleted as 142&. With time and temperature, the C-isotope separation between CO2 and CH4 decreased significantly and the final d13CCH4 values approached that of initial d13CCO2. The presence of minor amounts of C2-C6 hydrocarbons is consistent with observations in natural settings. Comparative experiments at the same temperatures with iron and nichel catalysts did not generate CH4. Ru-enriched chromitites could potentially generate methane at low temperatures on Earth and on other planets.
    Description: Published
    Description: 438–452
    Description: 7A. Geofisica di esplorazione
    Description: JCR Journal
    Description: restricted
    Keywords: abiotic methane, Sabatier reaction ; 04. Solid Earth::04.04. Geology::04.04.12. Fluid Geochemistry
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 105
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    Considering uncertainties in the determination of earthquake source parameters from seismic spectra. (2016)
    Wiley-Blackwell
    Details
    Publication Date: 2020-02-05
    Description: In this paper, we present a method for handling uncertainties in the determination of the source parameters of earthquakes from spectral data. We propose a robust framework for estimating earthquake source parameters and relative uncertainties, which are propagated down to the estimation of basic seismic parameters of interest such as the seismic moment, the moment magnitude, the source size and the static stress drop. In practice, we put together a Bayesian approach for model parameter estimation and a weighted statistical mixing of multiple solutions obtained from a network of instruments, providing a useful framework for extracting meaningful data from intrinsically uncertain data sets. The Bayesian approach used to estimate the source spectra parameters is a simple but powerful mechanism for non-linear model fitting, providing also the opportunity to naturally propagate uncertainties and to assess the quality and uniqueness of the solution. Another important added value of such an approach is the possibility of integrating information from the expertise of seismologists. Such data can be encoded in a prior state of information that is then updated with the information provided by seismological data. The performance of the proposed approach is demonstrated analysing data from the 1909 April 23 earthquake occurred near Benavente (Portugal).
    Description: Published
    Description: 691-701
    Description: 2T. Tettonica attiva
    Description: JCR Journal
    Description: open
    Keywords: Fourier analysis ; Probability distributions ; Earthquake source observations ; Seismicity and tectonics ; 04. Solid Earth::04.02. Exploration geophysics::04.02.06. Seismic methods
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 106
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    Intensity prediction equations for Central Asia (2012)
    Wiley-Blackwell
    Details
    Publication Date: 2020-02-24
    Description: In this study, new intensity prediction equations are derived for Central Asia, considering about 6000 intensity data points from 66 earthquakes encompassing the surface-wave magnitude range of 4.6–8.3. The suitability of the functional form used for constructing the model is assessed by comparing its predictions with those achieved through a non-parametric model. The parametric regressions are performed considering different measures of the source-to-site distance, namely the hypocentral, epicentral and the extended distance metrics. The latter is defined as the minimum distance from the site to a line crossing the epicentres, oriented along the strike of the earthquake and having a length estimated from the event’s magnitude. Although the extended distance is introduced as a preliminary attempt to improve the prediction capability of the model by considering the finiteness of the fault extension, the standard deviation of the residual distribution obtained considering the extended distance (σ = 0.734) does not show an improvement with respect to the results for the epicentral distance (σ = 0.737). The similarity of the two models in term of average residuals is also confirmed by comparing the interevent errors obtained for the two regressions, obtaining very similar values for all earthquakes but the 1911, M 8.2 Kemin event. In particular, different evidences suggest that the magnitude of this event could be overestimated by about half a magnitude unit. Regarding the variability of the residual distribution, all the three considered components (i.e. interevent, interlocation and record-to-record variances) are not negligible, although the largest contribution is related to the record-to-record variability, suggesting that both source and propagation as well as site effects not captured by the considered model influence the spatial variability of the intensity values.
    Description: Published
    Description: 327–337
    Description: JCR Journal
    Description: restricted
    Keywords: Earthquake ground motions ; 05. General::05.01. Computational geophysics::05.01.99. General or miscellaneous
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 107
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    Continuous 25-years aerosol records at coastal Antarctica: 1. Inter-annual variability of ionic compounds and links to climate indices. (2011)
    Wiley-Blackwell
    In:  EPIC3Tellus., Wiley-Blackwell, 63B(5), pp. 901-919
    Details
    Publication Date: 2019-12-03
    Description: The aerosol climatology at the coastal Antarctic Neumayer Station (NM) was investigated based on continuous, 25 years long observations of biogenic sulfur components (methanesulfonate and non sea salt sulfate), sea salt and nitrate. Whilst significant long-term trends could only be detected for nitrate (-3.6±2.5% per year between 1983 and 1993 and +4.0±3.2% per year from 1993-2007), non-harmonic periodicities between 2 and 5 years were typical for all species. Dedicated time series analyses revealed that relations to sea ice extent and various circulation indices are weak at best or not significant. In particular, no consistent link between sea ice extent and sea salt loadings was evident suggesting only a rather local relevance of the NM sea salt record. Nevertheless, a higher Southern Annular Mode index tended to entail a lower biogenic sulfur signal. In examining the spatial uniformity of the NM findings we contrasted them to respective 17 years records from the coastal Dumont d’Urville Station (DDU). We found similar long term trends for nitrate, indicating an Antarctic-wide but not identifiable atmospheric signal, though any significant impact of solar activity or pollution could be ruled out. No inter-site variability on the multi annual scale was evident for the other ionic compounds.
    Repository Name: EPIC Alfred Wegener Institut
    Type: Article , isiRev
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  • 108
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    Respiratory principles of oxygen-exchange in water breathing animals (2012)
    Wiley-Blackwell
    In:  EPIC3Oxidative Stress in Aquatic Ecosystems, Abele, D., Zenteno-Savin, T, Vasquez-Medina, J. (Eds) Oxidatve Stress in Aquatic Ecosystems, Blackwell-Wiley., Oxford UK, Wiley-Blackwell, 15 p., pp. 141 -156, ISBN: 978-1-4443-3548-4
    Details
    Publication Date: 2019-07-16
    Repository Name: EPIC Alfred Wegener Institut
    Type: Inbook , peerRev
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  • 109
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    The stability of European rocky shore assemblages: variation across a latitudinal gradient and the role of canopy-forming macroalgae. (2012)
    Wiley-Blackwell
    In:  EPIC3Oikos, Wiley-Blackwell
    Details
    Publication Date: 2014-04-17
    Description: Compensatory dynamics, overyielding and statistical averaging are mechanisms promoting the temporal stability of natural communities. Using the model of European intertidal rocky shore assemblages and collating 17 datasets, we investigated how the strength of these stability-enhancing mechanisms varies with latitude and how it can be altered by the loss of habitat-formers (e.g. canopy-forming macroalgae). Community stability decreased with increasing latitude, mostly as a consequence of a greater synchronization of species fluctuations. Statistical averaging and overyielding (i.e. richness effects) promoted stability, but their strength did not vary with latitude. The experimental removal of macroalgal canopies caused a strengthening of the statistical averaging effect that was consistent across the latitudinal gradient investigated. Nonetheless, the loss of canopies depressed stability by enhancing the synchronization of species fluctuations on southernmost shores, while it had weak effects on shores at higher latitudes. Variation in life-history traits among canopy-forming species and/or in prevailing environmental conditions across a gradient of latitude could underlie variable effects of habitat-formers on species fluctuations. Our study shows i) that the stability of intertidal assemblages and strength of compensatory dynamics varies with latitude, ii) that canopy-forming macroalgae, exerting a strong control on understorey species, can influence the strength of compensatory dynamics and iii) that biological forcing (i.e. facilitation) can be as important as environmental forcing in enhancing the synchronization of species fluctuations.
    Repository Name: EPIC Alfred Wegener Institut
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  • 110
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    Continuous 25-years aerosol records at coastal Antarctica: Part 2. Variability and climate implications of 7Be, 10 Be and 210Pb (2011)
    Wiley-Blackwell
    In:  EPIC3Tellus., Wiley-Blackwell, 63B(5), pp. 920-934
    Details
    Publication Date: 2019-12-03
    Description: We investigated the variability of 210Pb, 7Be and 10Be in coastal Antarctica aerosol samples based on continuous, monthly and annually resolved time series which we obtained from Neumayer Station over the period 1983 to 2008. Clear seasonal cycles peaking in the local summer half year stands out in being common to all three radionuclide records. However, MC-SSA time series analyses suggest that significant multi-annual changes are confined to a 4-5 years periodicity resembling that of the SAM circulation index in case of 210Pb and to the expected solar decadal cycle in case of the cosmogenic Be-isotopes. Both, changes in the meridional transport and surface inversion strength appear to drive the seasonal 210Pb cycle which generally peaks in November. In contrast, stratospheric air mass intrusion are proved to be the main reason for the Be-isotopes seasonality as revealed by enhanced 10Be/ 7Be ratios occurring broadly concurrently with the individual Be-isotopes and the 7Be/210Pb ratios during late summer/early autumn. Although both, the (annual) 10Be and the monthly 7Be records reflects the decadal solar modulated production signal the detailed pattern of their decadal changes essentially deviate for unknown reasons, though a substantial excess 7Be production by solar energetic particles could be ruled out.
    Repository Name: EPIC Alfred Wegener Institut
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  • 111
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    Measuring the Flow of Energy and Matter in Marine Benthic Animal Populations (2013)
    Wiley-Blackwell
    In:  EPIC3Methods for the study of marine benthos, Methods for the study of marine benthos, West Sussex, Wiley-Blackwell, 78 p., pp. 329-407, ISBN: 978-0-470-67086-6
    Details
    Publication Date: 2014-04-15
    Description: Traditionally, the rationale for energy flow studies was found in the elucidation of energy transfers within ecosystems or within the practical context of the rational management of resources, but it is now widely recognised that its scope embodies almost all biology, including the field of population dynamics and evolutionary studies. Here, we first describe conceptual models of energy and mass budgets at the level of the individual, the population and the community. However, the emphasis is on the next part in which the practicalities of measuring the various components of these budgets in the marine zoobenthic community are described in detail. The measurement of, among other things, ingestion, absorption, defaecation, excretion, growth, reproduction and respiration is discussed. Finally, attention is paid to the estimation of secondary production of benthic populations and to community-level modelling methods.
    Repository Name: EPIC Alfred Wegener Institut
    Type: Inbook , peerRev
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  • 112
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    Crustal heterogeneity highlighted by spatial b-value map in theWellington region of New Zealand (2010)
    Wiley-Blackwell
    Details
    Publication Date: 2017-04-04
    Description: We map the b-value in the subduction zone of theWellington region, NewZealand, using a high quality earthquake catalogue relocated with a 3-D seismic velocity model, consisting of 50 314 events that occurred between 1990 and 2005. In order to investigate heterogeneity in the crust of the overlying plate and in the upper plane of the Wadati–Benioff Zone (WBZ), we analyse a series of cross-sections perpendicular to the strike of the subduction zone. We calculate the b-values selecting events with magnitude of completeness ≥2.4 and depth ≤65 km and projecting the seismicity within 20 km on each side of the cross-sectional planes. We observe areas of high b-value (∼1.7) near the plate interface and regions of low b-value anomalies are detected both in the WBZ in the northwest region below 40 km depth and in the overlying plate in the northern South Island at 10 km depth. The anomalies are statistically significant based on Utsu’s p-test and the bootstrap method and are not data processing method or parameter dependent. We compare the b-value distribution with previously determined 3-D distributions of Vp, Vp/Vs andQp from seismic tomography. This comparison suggests that material inhomogeneity, caused by fluid filled cracks resulting from dehydration of the subducted slab and subducted sediments, is the predominant cause of b-value variation in the shallow part of this subduction zone. Our observations are consistent with a previously proposed conceptual model that fluid distribution in the shallow part of this subduction zone is controlled by the permeability of geological terranes in the overlying plate.
    Description: Published
    Description: 451-460
    Description: 3.3. Geodinamica e struttura dell'interno della Terra
    Description: JCR Journal
    Description: restricted
    Keywords: Seismic attenuation ; Seismic tomography ; Statistical seismology ; Subduction zone processes ; 04. Solid Earth::04.06. Seismology::04.06.07. Tomography and anisotropy ; 05. General::05.01. Computational geophysics::05.01.04. Statistical analysis
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 113
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    The Capo Vaticano (Calabria) coastal terraces and the 1905 M7 earthquake: the geomorphological signature of regional uplift and coseismic slip in southern Italy (2015)
    Wiley-Blackwell
    Details
    Publication Date: 2017-04-04
    Description: The elevation of the Capo Vaticano coastal terraces (Tyrrhenian coast, central Calabria) is the result of a combination of regional uplift and repeated coseismic displacement. We subtract the regional uplift from the total uplift (maximum average uplift rates: 0.81–0.97 mm a)1 since c. 0.7 Ma) and obtain the residual fault-related displacement. Then, we model the residual displacement to provide constraints on the location and geometry of the seismogenic source of the 1905 M7 earthquake, the strongest – and still poorly understood – earthquake of the instrumental era in this area. We try four different potential sources for the dislocation modelling and find that (1) three sources are not compatible with the displacement observed along the terraces and (2) the only source consistent with the local deformation is the 100 - striking Coccorino Fault. We calculate average long-term vertical slip rates of 0.2–0.3 mm a)1 on the Coccorino Fault and estimate an average recurrence time of one millennium for a 1905-type earthquake.
    Description: Published
    Description: 378-389
    Description: 2T. Tettonica attiva
    Description: JCR Journal
    Description: restricted
    Keywords: 1905 earthquake ; marine terraces ; coseismic displacement ; 04. Solid Earth::04.04. Geology::04.04.01. Earthquake geology and paleoseismology
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 114
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    Topographic effects on the hill of Nocera Umbra, central Italy (2011)
    Wiley-Blackwell
    Details
    Publication Date: 2017-04-04
    Description: During the MW 5.7 and 6.0 Umbria–Marche earthquakes of 1997 September 26, the historical centre of Nocera Umbra suffered MCS intensity VII–VIII. The zone is located on the top of a hill, a condition potentially favourable to ground motion amplification. However, also vulnerability is higher on the hill because of the ancient age of buildings. A temporary array of eight seismological stations was installed across the hill to quantify the amplification effect due to topography.Waveforms of 14 aftershocks (2.6〈ML 〈4.1) are selected for the analysis. During each earthquake the largest amplitudes are observed on the hilltop, spectral ratios are computed using rotated horizontal components to search for directional effects. Amplifications are found in two separate frequency bands: one in the range 2–4 Hz, where the increase of amplitude is moderate (never exceeding a factor of 4) and the polarization is transversal to the hill major axis; the second above 10 Hz, where amplifications are larger and reach values as high as 25 Hz. High-frequency polarization varies for different sites and frequencies suggesting that smaller-scale complexities control the high frequency response. Synthetic seismograms of 2-D models confirm the occurrence of amplification, although not all details are fit by numerical simulations and the agreement between observations and models is significant only in terms of the fundamental resonance frequency, around 3 Hz. In the models, amplifications are much smaller than the observed ones. We conclude that topography could have been responsible for a small increase of damage in the hill zone but the most significant role on damage was played by the locally higher vulnerability.
    Description: Published
    Description: 977-987
    Description: 4.1. Metodologie sismologiche per l'ingegneria sismica
    Description: JCR Journal
    Description: reserved
    Keywords: Earthquake ground motion ; Site effects ; 04. Solid Earth::04.06. Seismology::04.06.04. Ground motion
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  • 115
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    Present-day stress in the surroundings of 2009 L’Aquila seismic sequence (Italy) (2010)
    Wiley-Blackwell
    Details
    Publication Date: 2017-04-04
    Description: The axial zone of the Apenninic belt in central Italy is a tectonically active region affected by post-orogenic Quaternary extension. The present-day stress field is characterized by a minimum horizontal stress (Shmin) ∼ NE–SW oriented, derived mainly from earthquake focal mechanisms and secondarily from borehole breakouts and fault data. The paper describes the computation of the Shmin orientation along two deep boreholes located in the vicinity of the area hit by the 2009 April 6, Mw 6.3 L’Aquila earthquake. The analysed wells show breakout zones at a depth range between 1.4 and 4.6 km, giving precious information on a depth interval usually not investigated by any other data. The results show an Shmin N81 ± 22◦ and N74 ± 10◦ oriented for Varoni 1 and Campotosto 1 wells, respectively. The comparison among the breakouts, the 2009 seismic sequence, the past seismicity and the Quaternary faults indicates a small rotation of Shmin orientation from ∼ NE, in the southern, to ∼ ENE in the northern sector of the study area, where the wells are located. These differences are linked both to the natural variations of data and to the orientation of the main tectonic structures varying from NW–SE in the Abruzzi region to ∼ N–S moving toward the Umbro-Marchean Apennines. The identification of constant Shmin orientations with depth derived from all the examined active stress data, confirms the breakouts as reliable stress indicators also for aseismic areas.
    Description: Published
    Description: 3.2. Tettonica attiva
    Description: JCR Journal
    Description: reserved
    Keywords: Seismicity and tectonics ; present-day stress ; borehole breakouts ; Italy ; 04. Solid Earth::04.07. Tectonophysics::04.07.05. Stress
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 116
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    Accounting for source effects in the ShakeMap procedure: the 2000 Tottori and the 2008 Miyagi earthquakes (2015)
    Wiley-Blackwell
    Details
    Publication Date: 2017-04-04
    Description: Real-time seismology has made significant improvements in recent years, with source parameters now available within a few tens of minutes after an earthquake. It is likely that this time will be further reduced, in the near future, by means of increased efficiency in real-time transmission,increasingdatacoverageandimprovementofthemethodologies.Inthiscontext, together with the development of new ground motion predictive equations (GMPEs) that are abletoaccountforsourcecomplexity,thegenerationofstronggroundmotionshakingmapsin quasi-real time has become ever more feasible after the occurrence of a damaging earthquake. However, GMPEs may not reproduce reliably the ground motion in the near-source region where the finite fault parameters have a strong influence on the shaking. Inthispaperwetestwhetheraccountingforsource-relatedeffectsiseffectiveinbettercharacterizingthegroundmotion.WeintroduceamodificationoftheGMPEswithintheShakeMap softwarepackage,andsubsequentlytesttheaccuracyofthenewlygeneratedshakemapsinpredictingthegroundmotion.ThetestisconductedbycontrollingtheperformanceofShakeMap as we decrease the amount of the available information. We then update ShakeMap with the GMPE modified with a corrective factor accounting for source effects, in order to better constrain these effects that likely influence the level of (near-source) ground shaking. Weinvestigatetwowell-recordedearthquakesfromJapan(the2000Tottori, Mw 6.6,andthe 2008 Iwate-Miyagi, Mw7.0, events) where the instrumental coverage is as dense as needed to ensure an objective appraisal of the results. The results demonstrate that the corrected GMPE can capture only some aspects of the ground shaking in the near-source area, neglecting other multidimensional effects, such as propagation effects and local site amplification.
    Description: Italian Presidenza del Consiglio dei Ministri, Dipartimento della Protezione Civile(DPC)under the contract 2007–2009 DPC-INGVS3project
    Description: Published
    Description: 1836-1848
    Description: 3T. Pericolosità sismica e contributo alla definizione del rischio
    Description: 4T. Fisica dei terremoti e scenari cosismici
    Description: JCR Journal
    Description: restricted
    Keywords: Earthquake ground motions ; Earthquake source observation ; Computational seismology ; 04. Solid Earth::04.06. Seismology::04.06.03. Earthquake source and dynamics ; 04. Solid Earth::04.06. Seismology::04.06.04. Ground motion ; 04. Solid Earth::04.06. Seismology::04.06.10. Instruments and techniques ; 04. Solid Earth::04.06. Seismology::04.06.11. Seismic risk
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
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  • 117
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    How fast was the Matuyama-Brunhes geomagnetic reversal? A new subcentennial record from the Sulmona Basin, central Italy (2015)
    Wiley-Blackwell
    Details
    Publication Date: 2017-04-04
    Description: A recent study of the Matuyama–Brunhes (M-B) geomagnetic field reversal recorded in exposed lacustrine sediments from the Sulmona Basin (Italy) provided a continuous, highresolution record indicating that the reversal of the field direction at the terminus of the M-B boundary (MBB) occurred in less than a century, about 786 ka ago. In the sediment, thin (4–6 cm) remagnetized horizons were recognized above two distinct tephra layers—SUL2- 19 and SUL2-20—that occur ∼25 and ∼35 cm below the MBB, respectively. Also, a faint, millimetre-thick tephra (SUL2-18) occurs 2–3 cm above the MBB.With the aim of improving the temporal resolution of the previous Sulmona MBB record and understanding the possible influence of cryptotephra on the M-B record in the Sulmona Basin,we performed more detailed sampling and analyses of overlapping standard and smaller samples from a 50 cm-long block that spans the MBB. The new data indicate that (i) the MBB is even sharper than previously reported and occurs ∼2.5 cm below tephra SUL2-18, in agreement with the previous study; (ii) the MBB coincides with the rise of an intensity peak of the natural remanent magnetization (NRM) intensity, which extends across SUL2-18; (iii) except for a 2-cm-thick interval just above tephra SUL2-18, the rock magnetic parameters (k, ARM, Mr, Ms, Bc, Bcr) indicate exactly the same magnetic mineralogy throughout the sampled sequence. We conclude that either SUL2-18 resulted in the remagnetization of an interval of about 6 cm (i.e. during the NRM intensity peak spanning ∼260 ± 110 yr, according to the estimated local sedimentation rate), and thus the detailed MBB record is lost because it is overprinted, or the MBB is well recorded, occurred abruptly about 2.5 cm below SUL2-18 and lasted less than 13 ± 6 yr. Both hypotheses challenge our understanding of the geomagnetic field behaviour during a polarity transition and/or of the NRM acquisition process in the Sulmona lacustrine sediment.
    Description: Published
    Description: 798-812
    Description: 1A. Geomagnetismo e Paleomagnetismo
    Description: JCR Journal
    Description: restricted
    Keywords: Palaeomagnetic secular variation; Rapid time variations; Reversals: process, time scale, magnetostratigraphy; Rock and mineral magnetism ; 04. Solid Earth::04.05. Geomagnetism::04.05.06. Paleomagnetism
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  • 118
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    Rock magnetism and palaeomagnetism of the Montalbano Jonico section (Italy): evidence for late diagenetic growth of greigite and implications for magnetostratigraphy (2010)
    Wiley-Blackwell
    Details
    Publication Date: 2021-09-03
    Description: The Montalbano Jonico (MJ) section, cropping out in Southern Italy, represents a potential candidate to define the Lower/Middle Pleistocene boundary and it has been proposed as a suitable Global Stratotype Section and Point (GSSP) of the Ionian Stage (Middle Pleistocene). The MJ section is the only continuous benthic and planktonic δ18O on-land reference in the Mediterranean area for the Mid-Pleistocene transition, spanning an interval between about 1240 and 645 ka. Combined biostratigraphy and sapropel chronology, tephra stratigraphy and complete high-resolution benthic and planktonic foraminiferal stable oxygen isotope records already provide a firm chronostratigraphic framework for the MJ section. However, magnetostratigraphy was still required to precisely locate the Brunhes-Matuyama transition and to mark the GSSP for the Ionian stage. We carried out a palaeomagnetic study of a subsection (Ideale section) of the MJ composite section, sampling 61 oriented cores from 56 stratigraphic levels spread over a ca. 80-m-thick stratigraphic interval that correlates to the oxygen isotopic stage 19 and should therefore include the Brunhes-Matuyama reversal. The palaeomagnetic data indicate a stable and almost single-component natural remanent magnetization (NRM). A characteristic remanent magnetization (ChRM) was clearly identified by stepwise demagnetization of the NRM. The ChRM declination values vary around 0◦ and the ChRM inclination around the expected value (59◦) for a geocentric axial dipole field at the sampling locality. This result indicates that the section has been remagnetized during the Brunhes Chron. A preliminary study of 27 additional not azimuthally oriented hand samples, collected at various levels from other parts of the MJ composite section, indicates that all the samples are of normal polarity and demonstrates that the remagnetization is widespread across the whole exposed stratigraphic sequence. A series of specific rock magnetic techniques were then applied to investigate the nature of the main magnetic carrier in the study sediments, and they suggest that the main magnetic mineral in the MJ section is the iron sulphide greigite (Fe3S4). Scanning electron microscope observations and elemental microanalysis reveal that greigite occurs both as individual euhedral crystals and in iron sulphides aggregates filling voids in the clay matrix. Therefore, we infer that the remagnetization of the section is due to the late-diagenetic growth of greigite under reducing conditions, most likely resulting in the almost complete dissolution of the original magnetic minerals. Iron sulphide formation in the MJ section can be linked to migration of mineralized fluids. Our inferred timing of the remagnetization associated with greigite growth represents the longest remanence acquisition delay documented in greigite-bearing clays of the Italian peninsula so far.
    Description: Published
    Description: 1049-1066
    Description: 2.2. Laboratorio di paleomagnetismo
    Description: 2.3. TTC - Laboratori di chimica e fisica delle rocce
    Description: JCR Journal
    Description: reserved
    Keywords: Magnetostratigraphy ; Remagnetization ; Rock and mineral magnetization ; 04. Solid Earth::04.05. Geomagnetism::04.05.06. Paleomagnetism ; 04. Solid Earth::04.05. Geomagnetism::04.05.07. Rock magnetism
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  • 119
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    PROVENANCING OF LIGHTWEIGHT VOLCANIC STONES USED IN ANCIENT ROMAN CONCRETE VAULTING: EVIDENCE FROM ROME (2012)
    Wiley-Blackwell
    Details
    Publication Date: 2021-12-15
    Description: Some of the most structurally innovative concrete vaults built in imperial Rome employed lightweight volcanic rocks to reduce the lateral thrust on the supporting walls, the most famous being the Pantheon. Roman concrete (opus caementicium) was made up of mortar binding together pieces of large aggregate (caementa) usually ranging from 10 to 20 cm long, which were hand laid in the mortar (as opposed to being poured as is typical in modern concrete), so that it resembles mortared rubble. A key aspect of the development of large-scale concrete vaulting was the ability to regulate the weight of the ingredients in order to reduce the weight of the vaults and to control the forces within the structure. The volcanic environment along the west coast of Italy provided numerous stones of different weights and physical properties from which the builders could choose (Fig. 1), including pumice and scoria, which were the most common choices for the lightweight caementa of the most innovative vaulted structures. Because these materials were produced by many of the Italian volcanoes, our goal was to establish the provenance of those used in vaults in Rome in order to understand better the supply network. We first used thin sections to narrow the potential sources and then we submitted selected samples to X-ray fluorescence
    Description: Published
    Description: 707-727
    Description: JCR Journal
    Description: restricted
    Keywords: concrete vault ; 04. Solid Earth::04.08. Volcanology::04.08.99. General or miscellaneous
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  • 120
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    Source modelling of the M5-6 Emilia-Romagna, Italy, earthquakes (May 20-29, 2012) (2015)
    Wiley-Blackwell
    Details
    Publication Date: 2021-11-25
    Description: On 2012 May 20 and 29, two damaging earthquakes with magnitudes Mw 6.1 and 5.9, respectively, struck the Emilia-Romagna region in the sedimentary Po Plain, Northern Italy, causing 26 fatalities, significant damage to historical buildings and substantial impact to the economy of the region. The earthquake sequence included four more aftershocks with Mw ? 5.0, all at shallow depths (about 7–9 km), with similar WNW–ESE striking reverse mechanism. The timeline of the sequence suggests significant static stress interaction between the largest events. We perform here a detailed source inversion, first adopting a point source approximation and considering pure double couple and full moment tensor source models. We compare different extended source inversion approaches for the two largest events, and find that the rupture occurred in both cases along a subhorizontal plane, dipping towards SSW. Directivity is well detected for the May 20 main shock, indicating that the rupture propagated unilaterally towards SE. Based on the focal mechanism solution, we further estimate the co-seismic static stress change induced by the May 20 event. By using the rate-and-state model and a Poissonian earthquake occurrence, we infer that the second largest event of May 29 was induced with a probability in the range 0.2–0.4. This suggests that the segment of fault was already prone to rupture. Finally, we estimate peak ground accelerations for the two main events as occurred separately or simultaneously. For the scenario involving hypothetical rupture areas of both main events, we estimate Mw = 6.3 and an increase of ground acceleration by 50 per cent. The approach we propose may help to quantify rapidly which regions are invested by a significant increase of the hazard, bearing the potential for large aftershocks or even a second main shock.
    Description: Published
    Description: 1658-1672
    Description: 4T. Fisica dei terremoti e scenari cosismici
    Description: JCR Journal
    Description: restricted
    Keywords: Earthquake dynamics ; Earthquake source observations ; 04. Solid Earth::04.06. Seismology::04.06.03. Earthquake source and dynamics
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  • 121
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    Post-seismic slip of the 2011 Tohoku-Oki earthquake from GPS observations: implications for depth-dependent properties of subduction megathrusts (2014)
    Wiley-Blackwell
    Details
    Publication Date: 2021-11-25
    Description: Here we inverted the GPS data to infer the coseismic slip of the Tohoku-Oki earthquake and the time-dependent afterslip distribution in the 4 months following the main shock. The Tohoku-Oki earthquake showed an unexpected magnitude and a characteristic depth-dependent differentiation of seismic energy radiation. In this context the estimation and comparison of the distribution of the fault portions that slip coseismically and post-seismically contribute to a better understanding of the variation of frictional characteristics of the plate interface. The inferred coseismic slip extends in a relatively compact region located updip from the hypocentre and reaches its highest value (about 60 m) near the trench. Afterslip occurs mostly outside the coseismic rupture and is distributed in two main modal centres. It reaches its largest values in an area located downdip of the coseismic slip and extends to a depth of 80 km. In the depth range between 30 and 50 km afterslip overlaps the portion of the fault that experienced historical moderate earthquakes, high-frequency seismic radiation and thrust-type aftershocks. The behaviour of this area can be explained by a rheologically heterogeneous region made of a ductile fault matrix interspersed with compact brittle asperities. On the contrary, the region beneath 50–60 km depth is probably characterized by a fully velocity strengthening behaviour. Southern afterslip, located off-Chiba Prefecture, is probably related to the Mw 7.9 Ibaraki-Oki aftershock. The northward extension of the afterslip stops at a latitude of about 40◦ N, just south of the off-Aomori region. This may be related to three large events occurred in this area during the last century and the consequent strong coupling or complete depletion of the accumulated strain that characterize this region.
    Description: Published
    Description: 580-596
    Description: 2T. Tettonica attiva
    Description: JCR Journal
    Description: restricted
    Keywords: Satellite geodesy; Seismic cycle; Earthquake source observations; Subduction zone processes ; 04. Solid Earth::04.06. Seismology::04.06.01. Earthquake faults: properties and evolution ; 04. Solid Earth::04.06. Seismology::04.06.03. Earthquake source and dynamics ; 04. Solid Earth::04.07. Tectonophysics::04.07.04. Plate boundaries, motion, and tectonics ; 04. Solid Earth::04.07. Tectonophysics::04.07.06. Subduction related processes
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  • 122
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    Shallow subsurface structure of the 2009 April 6Mw 6.3 L’Aquila earthquake surface rupture at Paganica, investigated with ground-penetrating radar (2011)
    Wiley-Blackwell
    Details
    Publication Date: 2021-11-09
    Description: The shallow subsurface structure of the 2009 April 6 Mw 6.3 L’Aquila earthquake surface rupture at Paganica has been investigated with ground penetrating radar to study how the surface rupture relates spatially to previous surface displacements during the Holocene and Pleistocene. The discontinuous surface rupture stepped between en-echelon/parallel faults within the overall fault zone that show clear Holocene/Pleistocene offsets in the top 10 m of the subsurface. Some portions of the fault zone that show clear Holocene offsets were not ruptured in 2009, having been bypassed as the rupture stepped across a relay zone onto a fault across strike. The slip vectors, defined by opening directions across surface cracks, indicate dip-slip normal movement, whose azimuth remained constant between 210◦ and 228◦ across the zone where the rupture stepped between faults. We interpret maximum vertical offsets of the base of the Holocene summed across strike to be 4.5 m, which if averaged over 15 kyr, gives a maximum throw-rate of 0.23–0.30 mm yr–1, consistent with throw-rates implied by vertical offsets of a layer whose age we assume to be ∼33 ka. This compares with published values of 0.4 mm yr–1 for a minimum slip rate implied by offsets of Middle Pleistocene tephras, and 0.24 mm yr–1 since 24.8 kyr from palaeoseismology. The Paganica Fault, although clearly an important active structure, is not slipping fast enough to accommodate all of the 3–5 mm yr–1 of extension across this sector of the Apennines; other neighbouring range-bounding active normal faults also have a role to play in the seismic hazard.
    Description: Published
    Description: 774–790
    Description: 3.2. Tettonica attiva
    Description: JCR Journal
    Description: open
    Keywords: Ground penetration radar ; Aquila earthquake ; extension ; active tectonics ; 04. Solid Earth::04.06. Seismology::04.06.01. Earthquake faults: properties and evolution
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  • 123
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    Do earthquake storms repeat in the Apennines of Italy? (2012)
    Wiley-Blackwell
    Details
    Publication Date: 2022-05-24
    Description: Series of multiple main shocks that develop on adjacent faults is a typical way in which active extension is accommodated in the Apennines of Italy. This behaviour is explained by fault interaction that occurs at a scale ranging from seconds to days, yielding a space–time clustering of earthquakes, termed as earthquake storms. We show that the seismic energy released by historical earthquakes in central Apennines is clustered into two main small time periods, around 600 and 300 years ago, during which a great portion of the normal faulting belt failed. We favour the hypothesis that clustering results from sudden input of deep fluids into the brittle upper crust. The roughly 300 years periodicity and the 3–4 mm year−1 of tectonic extension suggest that earthquake storms need to be taken into account in seismic hazard scenarios.
    Description: Published
    Description: 300–306
    Description: JCR Journal
    Description: restricted
    Keywords: Apennines ; 04. Solid Earth::04.06. Seismology::04.06.99. General or miscellaneous
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  • 124
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    Modeling the interseismic deformation of a thrust system: seismogenic potential of the Southern Alps (2013)
    Wiley-Blackwell
    Details
    Publication Date: 2022-05-24
    Description: This article focuses on the Montello thrust system in the Eastern Southern Alps as a potential seismogenic source. This system is of particular interest because of its lack of historical seismicity. Nevertheless, the system is undergoing active deformation. We developed a finite-element model using visco-elasto-plastic rheology. The free parameters of the model (essentially, the locking status of the three thrusts included in the study), were constrained by matching the observed horizontal GPS and vertical levelling data. We show that the amount of interseismic fault locking, and thus the seismic potential, is not necessarily associated with the fastest-slipping faults. More specifically, the locked Bassano thrust has a greater seismic potential than the freely slipping Montello thrust. The findings suggest that faults with subtle evidence of Quaternary activity should be carefully considered when creating seismic hazard maps.
    Description: Published
    Description: 221-227
    Description: 3.2. Tettonica attiva
    Description: 3.3. Geodinamica e struttura dell'interno della Terra
    Description: JCR Journal
    Description: open
    Keywords: interseismic deformation ; Montello thrust ; Southern Alps ; 04. Solid Earth::04.04. Geology::04.04.01. Earthquake geology and paleoseismology ; 04. Solid Earth::04.04. Geology::04.04.06. Rheology, friction, and structure of fault zones ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology
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  • 125
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    Spatial variability of volcanic features in early-stage rift settings: the case of the Tanzania Divergence, East African rift system (2015)
    Wiley-Blackwell
    Details
    Publication Date: 2022-05-24
    Description: Close relationships between deformation and volcanism are well documented in relatively late evolutionary stages of con- tinental rifting, whereas these are poorly constrained in less mature rifting stages. To investigate the control of inherited structures on faulting and volcanism, we present a statistical analysis of volcanic features, faults and pre-rift fabric in the Tanzania Divergence, where volcanic features occur exten- sively in in-rift and off-rift areas. Our results show that in mature rift sectors (Natron), magma uprising is mostly con- trolled by fractures/faults responding to the far-field stress, whereas the distribution of volcanism during initial rifting (Eyasi) is controlled by inherited structures oblique to the regional extension direction. Off-rift sectors show a marked control of pre-rift structures on magma emplacement, which may not respond to the regional stress field. Thus, the use of off-rift magmatic features as stress indicators should take into account the role of pre-existing structures.
    Description: Published
    Description: 461-468
    Description: 1T. Geodinamica e interno della Terra
    Description: JCR Journal
    Description: restricted
    Keywords: East Africa Rift System, Tanzania-Kenia, structures and volcanism ; 04. Solid Earth::04.07. Tectonophysics::04.07.02. Geodynamics
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  • 126
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    Predictability study on the aftershock sequence following the 2011 Tohoku-Oki, Japan, earthquake: first results (2012)
    Wiley-Blackwell
    Details
    Publication Date: 2022-06-08
    Description: Although no deterministic and reliable earthquake precursor is known to date, we are steadily gaining insight into probabilistic forecasting that draws on space–time characteristics of earthquake clustering. Clustering-based models aiming to forecast earthquakes within the next 24 hours are under test in the global project ‘Collaboratory for the Study of Earthquake Predictability’ (CSEP). The 2011 March 11 magnitude 9.0 Tohoku-Oki earthquake in Japan provides a unique opportunity to test the existing 1-day CSEP models against its unprecedentedly active aftershock sequence. The original CSEP experiment performs tests after the catalogue is finalized to avoid bias due to poor data quality. However, this study differs from this tradition and uses the preliminary catalogue revised and updated by the Japan Meteorological Agency (JMA), which is often incomplete but is immediately available. This study is intended as a first step towards operability-oriented earthquake forecasting in Japan. Encouragingly, at least one model passed the test in most combinations of the target day and the testing method, although the models could not take account of the megaquake in advance and the catalogue used for forecast generation was incomplete. However, it can also be seen that all models have only limited forecasting power for the period immediately after the quake. Our conclusion does not change when the preliminary JMAcatalogue is replaced by the finalized one, implying that the models perform stably over the catalogue replacement and are applicable to operational earthquake forecasting. However, we emphasize the need of further research on model improvement to assure the reliability of forecasts for the days immediately after the main quake. Seismicity is expected to remain high in all parts of Japan over the coming years. Our results present a way to answer the urgent need to promote research on time-dependent earthquake predictability to prepare for subsequent large earthquakes in the near future in Japan.
    Description: Published
    Description: 653-658
    Description: 3.1. Fisica dei terremoti
    Description: JCR Journal
    Description: restricted
    Keywords: Time-series analysis ; Probabilistic forecasting ; Seismicity and tectonics ; Computational seismology ; Statistical seismology ; Asia ; 04. Solid Earth::04.06. Seismology::04.06.02. Earthquake interactions and probability
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  • 127
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    Multiproxy record for the last 4500 years from Lake Shkodra (Albania/Montenegro) (2012)
    Wiley-Blackwell
    Details
    Publication Date: 2022-06-10
    Description: A multi-proxy record is presented for approximately the last 4500 cal a BP from Lake Shkodra, Albania/Montenegro. Lithological analyses, C/N ratio and δ13C of the organic and inorganic carbon component suggest that organic matter and bulk carbonate are predominantly authigenic. The δ18O record of bulk carbonate indicates the presence of two prominent wet periods: one at ca. 4300 cal a BP and one at ca. 2500–2000 cal a BP. The latter phase is also found in southern Spain and Central Italy, and represents a prominent event in the western and central Mediterranean. In the last 2000 years, four relatively wet intervals occurred between ca. 1800 and 1500 cal a BP (150–450 AD), 1350–1250 (600–700 AD), 1100–800 (850–1150 AD), and at ca. 90 cal a BP (1860 AD). Between ca. 4100 and 2500 cal a BP δ18O values are relatively high, with three prominent peaks indicating drier conditions at ca. 4100–4000 cal a BP, ca. 3500 and at ca. 3300 cal a BP. Four additional drier events are identified at 1850 (ca. 100 AD), 1400 (ca. 550 AD), 1150 (800 AD) and ca.750 cal a BP (1200 AD). The pollen record does not show changes in accordance with these episodes owing to the poor sensitivity of vegetation in this area, which is dominated by an orographic rainfall effect and where changes in altitudinal vegetation belts do not affect the pollen rain in the lake catchment. However, since ca. 900 cal a BP a significant decrease in the percentage arboreal pollen and in pollen concentrations suggest major deforestation produced by human activities. Copyright © 2012 John Wiley & Sons, Ltd.
    Description: Published
    Description: 780-789
    Description: 3.7. Dinamica del clima e dell'oceano
    Description: JCR Journal
    Description: reserved
    Keywords: Lake Shkodra ; late Holocene ; Mediterranean ; palaeoclimate ; stable isotopes ; 03. Hydrosphere::03.01. General::03.01.06. Paleoceanography and paleoclimatology
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  • 128
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    Convective support of long-wavelength topography in the Apennines (Italy) (2012)
    Wiley-Blackwell
    Details
    Publication Date: 2022-05-24
    Description: Two different free-air gravity datasets from the Apennines have been analysed in the frequency domain to investigate the mechanisms of support of topography. At short wavelength (λ〈150 km) the best fit between the observed and the calculated admittance gives a value of the elastic thickness of 3.7 km. The observed behaviour of the admittance at larger wavelengths (λ〉150 km) shows that such topography is not supported by elastic stresses in the lithosphere but is dynamically supported by mantle convection. The distribution of gravity anomalies and topography suggests that the mantle is rising beneath the main topographic bulge of the Apennines and that this flow is maintained by buoyancy forces, rather than being driven by movement of the subducted slab.
    Description: Published
    Description: 228-233
    Description: 3.3. Geodinamica e struttura dell'interno della Terra
    Description: JCR Journal
    Description: reserved
    Keywords: Dynamic Topography ; Gravity ; Apennines ; 04. Solid Earth::04.03. Geodesy::04.03.03. Gravity and isostasy
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  • 129
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    Exploring lava-flow hazards at Pico Island, Azores Archipelago (Portugal) (2016)
    Wiley-Blackwell
    Details
    Publication Date: 2022-05-24
    Description: Pico, the youngest island of the Azores Archipelago (Portugal), is characterized by a central volcano and a 30-km-long fissure zone. Its eruption rate is the highest of the Azores islands, with more than 35 eruptions in the last 2000 years. Here, we estimate the lava-flow hazard for Pico Island by combining the vent opening probability derived from the spatial distribution of eruptive fissures, the classes of expected eruptions inferred from the physical and chemical characteristics of historical eruptions, and the lava-flow paths simulated by the MAGFLOW model. The most likely area to host new eruptions is along a WNW–ESE trend centred on the central volcano, with the highest hazard affecting the two main residential zones of Lajes do Pico and Madalena. Our analysis is the first attempt to assess the lava-flow hazard for Pico Island, and may have important implications for decision-making in territorial management and future land-use planning.
    Description: Published
    Description: 156-161
    Description: 3V. Dinamiche e scenari eruttivi
    Description: JCR Journal
    Description: restricted
    Keywords: lava flow hazard ; 05. General::05.02. Data dissemination::05.02.03. Volcanic eruptions
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  • 130
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    GPS ground deformation patterns at Mount St. Helens (Washington, USA) from 2004 to 2010 (2012)
    Wiley-Blackwell
    Details
    Publication Date: 2022-05-24
    Description: GPS measurements on Mount St. Helens spanning the 2004.00-2010.85 time interval, encompassing the 2004-2008 dome-building eruption, were analyzed. First, a local reference frame was derived in order to isolate the volcanic ground deformation from the background tectonic pattern related to the interactions between the Pacific, Juan de Fuca and North American plates. Secondly, the resulting ground deformation patterns were modelled to constrain magmatic sources. Results suggest a vertically elongated magma chamber centred at 8 - 9 km depth beneath the summit area that deflated during the beginning of the dome growth and inflated since January 2008, evidencing that a primary magma reservoir was active both during and after the eruption in a magmatic system persistent over the time.
    Description: Published
    Description: 148-155
    Description: 1.3. TTC - Sorveglianza geodetica delle aree vulcaniche attive
    Description: JCR Journal
    Description: restricted
    Keywords: Mount St. Helens ; Ground deformation modelling ; local reference frame ; 05. General::05.02. Data dissemination::05.02.03. Volcanic eruptions
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  • 131
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    The Palaeocene ‘‘top chron C27n’’ transient greenhouse episode: evidence from marine pelagic Atlantic and peri-Tethyan sections (2012)
    Wiley-Blackwell
    Details
    Publication Date: 2022-05-24
    Description: The early Cenozoic, which is punctuated by several negative carbon isotope excursions (CIEs), was a time of climatic and oceanographic transition from ’Greenhouse’ to ’Icehouse’ conditions. The occurrence of a 0.5& CIE starting at the top of Chron C27n (TC27N) is reconfirmed with stable isotope data from Zumaia (Spain) and Bjala (Bulgaria) localities. Spectral analysis on respective carbonate ⁄magnetic susceptibility proxy records substantiates the orbital cyclostratigraphy allowing correlation to a high-resolution benthic foraminifera isotope record from ODP Pacific Site 1209, that indicates a coeval 2 C transient warming. The hyperthermal event lasts 200 ka, contrasting with other short-lived events from the Eocene, and displays a relatively rapid onset and a longer tailing back to pre-event values similar to the Palaeocene–Eocene Thermal Maximum (PETM), though lower in amplitude. That a causal trigger for the TC27N event may be the onset of volcanism in the North Atlantic Igneous Province (NAIP) can be inferred from a 200-m-thick lava pile erupted during C27n ⁄ C26r polarity transition in the E Greenland margin.
    Description: Published
    Description: 477-486
    Description: 2.2. Laboratorio di paleomagnetismo
    Description: JCR Journal
    Description: reserved
    Keywords: hyperthermal ; isotope excursion ; TC27N event ; Zumaia ; 03. Hydrosphere::03.01. General::03.01.06. Paleoceanography and paleoclimatology ; 04. Solid Earth::04.04. Geology::04.04.08. Sediments: dating, processes, transport ; 04. Solid Earth::04.04. Geology::04.04.10. Stratigraphy
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 132
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    Abrasive notches along the Atlantic Patagonian coast and their potential use as sea level markers: the case of Puerto Deseado (Santa Cruz, Argentina). (2015)
    Wiley-Blackwell
    Details
    Publication Date: 2022-06-10
    Description: Patagonia Argentina is a key area for the study of sea level changes in the southern hemisphere, but the availability of reliable sea level markers in this area is still problematic. In fact the storm deposits (beach ridge) commonly used here to reconstruct past sea level oscillations introduce a wide error. Along the Puerto Deseado coast (Santa Cruz), morphometric analyses of 11 features were carried out using traditional measurement tools and a digital software-based method (tested on one selected feature) with the aim to investigate the possibility of their use as sea level markers. By undertaking accurate topographic profiles we identified the relationship between notches and current sea level. In detail, we identified two clusters of notch retreat point elevations, with a very low internal variability. The lower was located a little below the mean high tide level (mHT) and the upper located at least 0.5m above the maximum high tide level (MHT). Field observations of tidal levels and the position of notches suggest that the lower notches are active and the upper are inactive. This study on the abrasive notches attests their quality as sea level markers and opens up the use of fossil abrasive notches as palaeo sea level markers because the error linked to these features is substantially smaller than that introduced by beach ridges commonly used in the study area
    Description: Published
    Description: 1550 – 1558
    Description: 4A. Clima e Oceani
    Description: JCR Journal
    Description: restricted
    Keywords: notch; rocky coast; sea level marker; Patagonia; Argentina ; 01. Atmosphere::01.01. Atmosphere::01.01.02. Climate
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 133
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    Seismic structure beneath the Gulf of California: a contribution from group velocity measurements (2015)
    Wiley-Blackwell
    Details
    Publication Date: 2022-06-14
    Description: Rayleigh wave group velocity dispersion measurements from local and regional earthquakes are used to interpret the lithospheric structure in the Gulf of California region. We compute group velocity maps for Rayleigh waves from 10 to 150 s using earthquakes recorded by broadband stations of the Network of Autonomously Recording Seismographs in Baja California and Mexico mainland, UNM in Mexico, BOR, DPP and GOR in southern California and TUC in Arizona. The study area is gridded in 120 longitude cells by 180 latitude cells, with an equal spacing of 10 × 10 km. Assuming that each gridpoint is laterally homogeneous, for each period the tomographic maps are inverted to produce a 3-D lithospheric shear wave velocity model for the region. Near the Gulf of California rift axis, we found three prominent low shear wave velocity regions, which are associated with mantle upwelling near the Cerro Prieto volcanic field, the Ballenas Transform Fault and the East Pacific Rise. Upwelling of the mantle at lithospheric and asthenospheric depths characterizes most of the Gulf. This more detailed finding is new when compared to previous surface wave studies in the region. A low-velocity zone in northcentral Baja at ∼28oN which extends east–south–eastwards is interpreted as an asthenospheric window. In addition, we also identify a well-defined high-velocity zone in the upper mantle beneath central-western Baja California, which correlates with the previously interpreted location of the stalled Guadalupe and Magdalena microplates. We interpret locations of the fossil slab and slab window in light of the distribution of unique post-subduction volcanic rocks in the Gulf of California and Baja California.We also observe a high-velocity anomaly at 50-km depth extending down to ∼130 km near the southwestern Baja coastline and beneath Baja, which may represent another remnant of the Farallon slab.
    Description: Published
    Description: 1861-1877
    Description: 1T. Geodinamica e interno della Terra
    Description: JCR Journal
    Description: restricted
    Keywords: surface waves ; seismic tomography ; dynamics of lithosphere and mantle ; crustal structure ; 04. Solid Earth::04.06. Seismology::04.06.99. General or miscellaneous
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  • 134
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    Measuring the north-south coseismic displacement component with high-resolution multi aperture InSAR (2015)
    Wiley-Blackwell
    Details
    Publication Date: 2022-05-24
    Description: Earthquake source inversions based on space-borne Synthetic Aperture Radar interferometry (InSAR) are used extensively. Typically, however, only the line-of-sight (LoS) surface displacement component is measured, which is mainly sensitive to the vertical and E–W deformations, although well-established methods also exist to estimate the flight-path component, which is highly sensitive to the N–S displacement. With high-resolution sensors, these techniques are particularly appealing, because accuracies in the order of 3 cm can be achieved, while retaining spatial resolutions between 45 m and a few km, depending on the required level of filtering. We discuss the application to COSMO-SkyMed SAR imagery of the Spectral Diversity or Multi Aperture Interferometry technique, presenting the first SAR flight-path displacement field associated with the Mw 6.3, 2009 L’Aquila event (central Apennines). Finally, we observe and characterize a previously unknown misregistration pattern.
    Description: Published
    Description: 28-35
    Description: 2T. Tettonica attiva
    Description: JCR Journal
    Description: restricted
    Keywords: Crustal Deformation ; Multi Aperture Interferometry MAI ; InSAR ; L'Aquila Earthquake ; Satellite geodesy ; 04. Solid Earth::04.03. Geodesy::04.03.01. Crustal deformations
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  • 135
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    3D displacement maps of the 2009 L'Aquila earthquake (Italy) by applying the SISTEM method to GPS and DiNSAR data (2015)
    Wiley-Blackwell
    Details
    Publication Date: 2022-05-24
    Description: We present an application of the novel SISTEM approach, to obtain the dense 3D ground deformation pattern produced by the April 6, 2009, Mw 6.3 L’Aquila earthquake. This event, characterized by a SW-dipping normal fault with thousands of foreshocks and aftershocks located in the depth range 5–15 km, is the most destructive to have struck the Abruzzo region since the major 1703 seismic sequence. The surface deformation, revealed by the SISTEM through the integration of GPS with interferometric measurements from the ENVISAT and ALOS satellites, shows a deformed area extending towards SE along the Aterno valley, in agreement with seismological and other geodetic observations. We inverted the SISTEM results using an optimization algorithm based on the genetic algorithm, providing an accurate spatial characterization of ground deformation. Our results improve previous kinematic solutions for the Paganica fault and allow identification of additional faults that have contributed to the observed complex ground deformation pattern.
    Description: Published
    Description: 79-85
    Description: 4T. Fisica dei terremoti e scenari cosismici
    Description: JCR Journal
    Description: restricted
    Keywords: L'Aquila earthquake, SISTEM, GPS ; 04. Solid Earth::04.03. Geodesy::04.03.01. Crustal deformations
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  • 136
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    Comparison of characteristic and Gutenberg–Richter models for time-dependentM ≥ 7.9 earthquake probability in the Nankai-Tokai subduction zone, Japan (2012)
    Wiley-Blackwell
    Details
    Publication Date: 2022-06-10
    Description: Earthquake forecasts are usually underinformed, and can be plagued by uncertainty in terms of the most appropriate model, and parameter values used in that model. In this paper, we explore the application of two different models to the same seismogenic area. The first is a renewal model based on the characteristic earthquake hypothesis that uses historical/palaeoseismic recurrence times, and fixed rupture geometries. The hazard rate is modified by the Coulomb static stress change caused by nearby earthquakes that occurred since the latest characteristic earthquake. The second model is a very simple earthquake simulator based on plate-motion, or fault-slip rates and adoption of a Gutenberg–Richter magnitude–frequency distribution. This information is commonly available even if historical and palaeoseismic recurrence data are lacking. The intention is to develop and assess a simulator that has a very limited parameter set that could be used to calculate earthquake rates in settings that are not as rich with observations of large-earthquake recurrence behaviour as the Nankai trough. We find that the use of convergence rate as a primary constraint allows the simulator to replicate much of the spatial distribution of observed segmented rupture rates along the Nankai, Tonankai and Tokai subduction zones. Although we note rate differences between the two forecast methods in the Tokai zone, we also see enough similarities between simulations and observations to suggest that very simple earthquake rupture simulations based on empirical data and fundamental earthquake laws could be useful forecast tools in information-poor settings.
    Description: Published
    Description: 1673-1688
    Description: 3.1. Fisica dei terremoti
    Description: JCR Journal
    Description: restricted
    Keywords: Time series analysis ; Spatial analysis ; Probability distributions ; Seismic cycle ; Earthquake interaction ; forecasting, and prediction ; Statistical seismology. ; 04. Solid Earth::04.06. Seismology::04.06.02. Earthquake interactions and probability ; 04. Solid Earth::04.06. Seismology::04.06.05. Historical seismology ; 04. Solid Earth::04.07. Tectonophysics::04.07.05. Stress
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  • 137
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    Anomalous far-field geodetic signature related to the 2009 L’Aquila (central Italy) earthquake (2013)
    Wiley-Blackwell
    Details
    Publication Date: 2022-05-24
    Description: The broad availability of geodetic measurements for the Mw 6.3 April 6th 2009 L’Aquila earthquake allowed an unprecedented description of the co- and post-seismic ground deformations, leading to the definition of the Paganica fault geometry and kinematics. Through DInSAR, we found, in a wide area of 20 kilometres on the Paganica hangingwall, a further displacement up to 7 cm, which might have occurred in the earthquake proximity. In this study, we explore the possibility of the co-, post- and pre-seismic alternative scenarios. Although our data are not sufficient to undoubtedly prove that this signal occurred before the main event, this seems to be the most likely hypothesis based on tectonics constraints and image acquisition times. The nature of this deformation remains unclear, but we speculate that deep fluids played a role. These results can drive ad hoc requirements for future space-based missions and design of the GPS network.
    Description: Published
    Description: 343–351
    Description: 1.10. TTC - Telerilevamento
    Description: JCR Journal
    Description: restricted
    Keywords: InSAR ; L'Aquila earthquake ; GPS ; Anomalous signature ; 04. Solid Earth::04.06. Seismology::04.06.03. Earthquake source and dynamics
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  • 138
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    Modelling the long-term deformation of the sedimentary substrate of Mt. Etna volcano (Italy) (2016)
    Wiley-Blackwell
    Details
    Publication Date: 2022-05-24
    Description: This study investigates in detail the deformation events that have affected the sedimentary successions forming the substrate of Mt. Etna volcano (Italy). Based on the geometric reconstruction of a buried sedimentary marker, we have been able to identify and quantify the effects of three different mechanisms of deformation that have affected the area in the last 600 ka. Numerical results from Finite Element Method (FEM) applied to model viscoelastic deformation suggest the occurrence of a crustal doming process originating at the mantle-crust transition (~16 km). We propose that the source of deformation is related to the diapiric uprise of hydrothermal material originating in altered ocean-like crust and its emplacement at a shallower level in the crust. This process has great relevance in the volcanic system and should be considered for the full assessment of its origin and evolution.
    Description: Published
    Description: 338 – 345
    Description: 4V. Vulcani e ambiente
    Description: JCR Journal
    Description: restricted
    Keywords: volcanic doming ; viscoelastic modeling ; 04. Solid Earth::04.08. Volcanology::04.08.99. General or miscellaneous
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  • 139
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    Evidence of a shallow magma intrusion beneath the NE Rift system of Mt. Etna during 2013 (2017)
    Wiley-Blackwell
    Details
    Publication Date: 2022-05-24
    Description: Continuous GPS (CGPS) data, collected at Mt. Etna between April 2012 and October 2013, clearly define inflation/deflation processes typically observed before/after an eruption onset. During the inflationary process from May to October 2013, a particular deformation pattern localised in the upper North Eastern sector of the volcano suggests that a magma intrusion had occurred a few km away from the axis of the summit craters, beneath the NE Rift system. This is the first time that this pattern has been recorded by CGPS data at Mt. Etna. We believe that this inflation process might have taken place periodically at Mt. Etna and might be associated with the intrusion of batches of magma that are separate from the main feeding system. We provide a model to explain this unusual behaviour and the eruptive regime of this rift zone, which is characterised by long periods of quiescence followed by often dangerous eruptions in which vents can open at low elevation and thus threaten the villages in this sector of the volcano.
    Description: Published
    Description: 356-363
    Description: 2V. Dinamiche di unrest e scenari pre-eruttivi
    Description: JCR Journal
    Description: restricted
    Keywords: Shallow intrusion beneath NE Rift system ; Mt. Etna volcano ; CGPS data ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring
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  • 140
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    Stress effects on metabolism and energy budgets in mollusks (2012)
    Wiley-Blackwell
    In:  EPIC3Oxidative Stress in Aquatic Ecosystems, Oxidative Stress in Aquatic Ecosystems, Wiley-Blackwell, 18 p., pp. 263-280, ISBN: 978-1-4443-3548-4
    Details
    Publication Date: 2023-06-21
    Description: The chapter will summarize and critically review metabolic responses to environmental stress and stress effects on energy budgets in mollusks. Metabolic adaptations to environmental stress will be analyzed including alternative energy conserving pathways, aerobic/anaerobic transitions and metabolic arrest. Their role in the efficient use of energy substrates and in the maintenance of cellular homeostasis and redox status will be discussed. General stress effects on energy budget at different organization levels (from the cell to the whole-organism) will be analyzed including energy uptake, assimilation, conversion and expenditure, as well as the metabolic costs associated with stress resistance (including antioxidant protection, chaperone function and damage repair). We will compare metabolic responses to moderate and extreme levels of environmental stressors using temperature, ocean acidification, salinity, oxygen deficiency and toxic metal stress as examples. This chapter will also outline the future research directions to improve our understanding of the stress effects on bioenergetics in mollusks and other invertebrates. Keywords: Stress, metabolic adaptation, metabolic arrest, bioenergetics, cellular defense, energy trade-offs
    Repository Name: EPIC Alfred Wegener Institut
    Type: Inbook , peerRev
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  • 141
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    Iron in coastal marine ecosystems: role in oxidative stress (2012)
    Wiley-Blackwell
    In:  EPIC3Oxidative Stress in Aquatic Ecosystems, Oxidative Stress in Aquatic Ecosystems, Oxford, Wiley-Blackwell, 524 p., pp. 115-126, ISBN: 978 1 4443 3548 4
    Details
    Publication Date: 2023-06-21
    Repository Name: EPIC Alfred Wegener Institut
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  • 142
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    Oxidative Stress in Aquatic Ecosystems (2012)
    Wiley-Blackwell
    In:  EPIC3Wiley-Blackwell, ISBN: 9781444335484
    Details
    Publication Date: 2023-06-21
    Repository Name: EPIC Alfred Wegener Institut
    Type: Book , peerRev
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  • 143
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    Traversing nature’s danger zone: getting up close with Sumatra’s volcanoes. (2012)
    Wiley-Blackwell
    Details
    Publication Date: 2023-02-10
    Description: The Indonesian island of Sumatra, located in one of the most active zones of the Pacific Ring of Fire, is characterized by a chain of subduction-zone volcanoes which extend the entire length of the island. As a group of volcanic geochemists, we embarked upon a five-week sampling expedition to these exotic, remote, and in part explosive volcanoes (SAGE 2010; Sumatran Arc Geochemical Expedition). We set out to collect rock and gas samples from 17 volcanic centres from the Sumatran segment of the Sunda arc system, with the aim of obtaining a regionally significant sample set that will allow quantification of the respective roles of mantle versus crustal sources to magma genesis along the strike of the arc. Here we document our geological journey through Sumatra’s unpredictable terrain, including the many challenges faced when working on active volcanoes in pristine tropical climes.
    Description: Swedish Science Foundation (VR), Scripps Institution of Oceanography, Istituto Nazionale di Geofisica e Vulcanologia (INGV), Upp-sala University Centre for Natural Disaster Science (CNDS) and Otterborgska donationsfonden
    Description: Published
    Description: 64-70
    Description: 2.3. TTC - Laboratori di chimica e fisica delle rocce
    Description: N/A or not JCR
    Description: restricted
    Keywords: Sumatra ; Indonesia ; geochemisty ; 04. Solid Earth::04.08. Volcanology::04.08.01. Gases
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  • 144
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    Transgenerational plasticity in marine sticklebacks: maternal effects mediate impacts of a warming ocean (2014)
    Wiley-Blackwell
    In:  EPIC3Functional Ecology, Wiley-Blackwell, 28, pp. 1482-1493, ISSN: 0269-8463
    Details
    Publication Date: 2023-09-15
    Repository Name: EPIC Alfred Wegener Institut
    Type: Article , isiRev
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  • 145
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    An aquaculture risk model to understand the causes and consequences of Atlantic Salmon mass mortality events: A review (2024)
    Wiley-Blackwell
    In:  EPIC3Reviews in Aquaculture, Wiley-Blackwell, ISSN: 1753-5123
    Details
    Publication Date: 2024-05-06
    Description: Mass mortality events (MMEs) are defined as the death of large numbers of fish over a short period of time. These events can result in catastrophic losses to the Atlantic salmon aquaculture industry and the local economy. However, they are challenging to understand because of their relative infrequency and the high number of potential factors involved. As a result, the causes and consequences of MMEs in Atlantic salmon aquaculture are not well understood. In this study, we developed a structural network of causal risk factors for MMEs for aquaculture and the communities that depend on Atlantic salmon aquaculture. Using the Interpretive Structural Modeling (ISM) technique, we analysed the causes of Atlantic salmon mass mortalities due to environmental (abiotic), biological (biotic) and nutritional risk factors. The consequences of MMEs were also assessed for the occupational health and safety of aquaculture workers and their implications for the livelihoods of local communities. This structural network deepens our understanding of MMEs and points to management actions and interventions that can help mitigate mass mortalities. MMEs are typically not the result of a single risk factor but are caused by the systematic interaction of risk factors related to the environment, fish diseases, feeding/nutrition and cage-site management. Results also indicate that considerations of health and safety risk, through pre- and post-event risk assessments, may help to minimize workplace injuries and eliminate potential risks of human fatalities. Company and government assisted socio-economic measures could help mitigate post-mass mortality impacts. Appropriate and timely management actions may help reduce MMEs at Atlantic salmon cage sites and minimize the physical and social vulnerabilities of workers and local communities.
    Repository Name: EPIC Alfred Wegener Institut
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  • 146
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    Onshore thermokarst primes subsea permafrost degradation (2021)
    Wiley-Blackwell
    In:  EPIC3Geophysical Research Letters, Wiley-Blackwell, ISSN: 0094-8276
    Details
    Publication Date: 2024-01-31
    Description: The response of permafrost to submergence can vary between ice-rich late Pleistocene deposits and the thermokarst basins that thawed out during the Holocene. We hypothesize that inundated Alases offshore thaw faster than submerged Yedoma. To test this hypothesis, we estimated depths to the top of ice-bearing permafrost offshore of the Bykovsky Peninsula in northeast Siberia using electrical resistivity surveys. The surveys traversed submerged lagoon deposits, drained and refrozen Alas deposits, and undisturbed Yedoma from the coastline to 373 m offshore. While the permafrost degradation rates of the submerged Yedoma were in the range of similar sites, the submerged Alas permafrost degradation rates were up to 170% faster. Given the abundance of thermokarst basins and lakes along parts of the Arctic coastline, its effect on subsea permafrost degradation must be similarly prevalent. Remote sensing analyses suggest that 54% of lagoons wider than 500 m originated in thermokarst basins.
    Repository Name: EPIC Alfred Wegener Institut
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  • 147
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    Greenhouse gas production and lipid biomarker distribution in Yedoma and Alas thermokarst lake sediments in Eastern Siberia (2021)
    Wiley-Blackwell
    In:  EPIC3Global Change Biology, Wiley-Blackwell, ISSN: 1354-1013
    Details
    Publication Date: 2024-01-31
    Description: Permafrost thaw leads to thermokarst lake formation and talik growth tens of meters deep, enabling microbial decomposition of formerly frozen organic matter (OM). We analyzed two 17-m-long thermokarst lake sediment cores taken in Central Yakutia, Russia. One core was from an Alas lake in a Holocene thermokarst basin that underwent multiple lake generations, and the second core from a young Yedoma upland lake (formed ca. 70 years ago) whose sediments have thawed for the first time since deposition. This comparison provides a glance into OM fate in thawing Yedoma deposits. We analyzed total organic carbon (TOC) and dissolved organic carbon (DOC) content, n-alkanes concentrations, and bacterial and archaeal membrane markers. Furthermore, we conducted one-year-long incubations (4 °C, dark) and measured anaerobic carbon dioxide (CO2) and methane (CH4) production. The sediments from both cores contained little TOC (0.7±0.4 wt%), but DOC values were relatively high, with highest values in the frozen Yedoma lake sediments (1620 mg L-1). Cumulative GHG production after one year was highest in the Yedoma lake sediments (226±212 μg CO2-C gdw-1, 28±36 μg CH4-C gdw-1) and 3 and 1.5 times lower in the Alas lake sediments, respectively (75±76 μg CO2-C gdw-1, 19±29 μg CH4-C gdw-1). The highest CO2 production in the frozen Yedoma lake sediments likely results from decomposition of readily bioavailable OM, while highest CH4 production in the non-frozen top sediments of this core suggests that methanogenic communities established upon thaw. The lower GHG production in the non-frozen Alas lake sediments resulted from advanced OM decomposition during Holocene talik development. Furthermore, we found that drivers of CO2 and CH4 production differ following thaw. Our results suggest that GHG production from TOC-poor mineral deposits, which are widespread throughout the Arctic, can be substantial. Therefore, our novel data are relevant for vast ice-rich permafrost deposits vulnerable to thermokarst formation.
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  • 148
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    Thermo‐erosional valleys in Siberian ice‐rich permafrost (2021)
    Wiley-Blackwell
    In:  EPIC3Permafrost and Periglacial Processes, Wiley-Blackwell, 32(1), pp. 59-75, ISSN: 1045-6740
    Details
    Publication Date: 2024-01-31
    Description: Thermal erosion is a major mechanism of permafrost degradation, resulting in characteristic landforms. We inventory thermo-erosional valleys in ice-rich coastal lowlands adjacent to the Siberian Laptev Sea based on remote sensing, Geographic Information System (GIS), and field investigations for a first regional assessment of their spatial distribution and characteristics. Three study areas with similar geological (Yedoma Ice Complex) but diverse geomorphological conditions vary in valley areal extent, incision depth, and branching geometry. The most extensive valley networks are incised deeply (up to 35 m) into the broad inclined lowland around Mamontov Klyk. The flat, low-lying plain forming the Buor Khaya Peninsula is more degraded by thermokarst and characterized by long valleys of lower depth with short tributaries. Small, isolated Yedoma Ice Complex remnants in the Lena River Delta predominantly exhibit shorter but deep valleys. Based on these hydrographical network and topography assessments, we discuss geomorphological and hydrological connections to erosion processes. Relative catchment size along with regional slope interact with other Holocene relief-forming processes such as thermokarst and neotectonics. Our findings suggest that thermo-erosional valleys are prominent, hitherto overlooked permafrost degradation landforms that add to impacts on biogeochemical cycling, sediment transport, and hydrology in the degrading Siberian Yedoma Ice Complex.
    Repository Name: EPIC Alfred Wegener Institut
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  • 149
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    Bonamia infection in flat oysters (Ostrea edulis) in relation to European restoration projects (2020)
    Wiley-Blackwell
    In:  EPIC3Aquatic Conservation: Marine and Freshwater Ecosystems, Wiley-Blackwell, ISSN: 1052-7613
    Details
    Publication Date: 2024-03-22
    Repository Name: EPIC Alfred Wegener Institut
    Type: Article , peerRev
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  • 150
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    Modelling secondary microseismic noise by normal mode summation (2015)
    Wiley-Blackwell
    Details
    Publication Date: 2024-04-05
    Description: Secondary microseisms recorded by seismic stations are generated in the ocean by the interaction of ocean gravity waves.We present here the theory for modelling secondary microseismic noise by normal mode summation.We show that the noise sources can be modelled by vertical forces and how to derive them from a realistic ocean wave model. We then show how to compute bathymetry excitation effect in a realistic earth model by using normal modes and a comparison with Longuet–Higgins approach. The strongest excitation areas in the oceans depends on the bathymetry and period and are different for each seismic mode. Seismic noise is then modelled by normal mode summation considering varying bathymetry. We derive an attenuation model that enables to fit well the vertical component spectra whatever the station location. We show that the fundamental mode of Rayleigh waves is the dominant signal in seismic noise. There is a discrepancy between real and synthetic spectra on the horizontal components that enables to estimate the amount of Love waves for which a different source mechanism is needed. Finally, we investigate noise generated in all the oceans around Africa and show that most of noise recorded in Algeria (TAM station) is generated in the Northern Atlantic and that there is a seasonal variability of the contribution of each ocean and sea.
    Description: Published
    Description: 1732-1745
    Description: 1T. Geodinamica e interno della Terra
    Description: JCR Journal
    Description: restricted
    Keywords: Surface waves and free oscillations ; Seismic attenuation ; Theoretical seismology ; Wave propagation ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous
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  • 151
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    Modelling the ocean site effect on seismic noise body waves (2015)
    Oxford University Press | Wiley-Blackwell
    Details
    Publication Date: 2024-04-05
    Description: Secondary microseismic noise is generated by non-linear interactions between ocean waves at the ocean surface. We present here the theory for computing the site effect of the ocean layer upon body waves generated by noise sources distributed along the ocean surface. By defining the wavefield as the superposition of plane waves, we show that the ocean site effect can be described as the constructive interference of multiply reflected P waves in the ocean that are then converted to either P or SV waves at the ocean–crust interface. We observe that the site effect varies strongly with period and ocean depth, although in a different way for body waves than for Rayleigh waves. We also show that the ocean site effect is stronger for P waves than for S waves. We validate our computation by comparing the theoretical noise body wave sources with the sources inferred from beamforming analysis of the three seismogram components recorded by the Southern California Seismic Network. We use rotated traces for the beamforming analysis, and we show that we clearly detect P waves generated by ocean gravity wave interactions along the track of typhoon Ioke (2006 September). We do not detect the corresponding SV waves, and we demonstrate that this is because their amplitude is too weak.
    Description: Published
    Description: 1096-1106
    Description: 1T. Geodinamica e interno della Terra
    Description: JCR Journal
    Description: restricted
    Keywords: Body waves ; Site effects ; Theoretical Seismology ; 04. Solid Earth::04.06. Seismology::04.06.99. General or miscellaneous
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 152
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    Crustal structure and seismotectonics of central Sicily (southern Italy): new constraints from instrumental seismicity (2012)
    Wiley-Blackwell
    Details
    Publication Date: 2024-05-09
    Description: In this paper, we propose a new model of the crustal structure and seismotectonics for central Sicily (southern Italy) through the analysis of the depth distribution and kinematics of the instrumental seismicity, occurring during the period from 1983 to 2010, and its comparison with individual geological structures that may be active in the area. The analysed data set consists of 392 earthquakes with local magnitudes ranging from 1.0 to 4.7. We defined a new, detailed 1-D velocity model to relocate the earthquakes that occurred in central Sicily, and we calculated a Moho depth of 37 km and a mean VP/VS ratio of 1.73. The relocated seismic events are clustered mainly in the area north of Caltanissetta (e.g. Mainland Sicily) and in the northeastern sector (Madonie Mountains) of the study area; only minor and greatly dispersed seismicity is located in the western sector, near Belice, and along the southern coast, between Gela and Sciacca. The relocated hypocentral distribution depicts a bimodal pattern: 50 per cent of the events occur within the upper crust at depths less than ~16 km, 40 per cent of the events occur within the middle and depth crust, at depths between 16 and 32 km, and the remaining 10 per cent occur at subcrustal depths. The energy release pattern shows a similar depth distribution. On the basis of the kinematic analysis of 38 newly computed focal plane solutions, two major geographically distinct seismotectonic domains are distinguished: the Madonie Mountain domain, with prevalent extensional and extensional-oblique kinematics associated with upper crust Late Pliocene–Quaternary faulting, and the Mainland Sicily domain, with prevalent compressional and compressional-oblique kinematics associated with thrust faulting, at mid to deep crust depth, along the north-dipping Sicilian Basal Thrust (SBT). The stress inversion of the Mainland Sicily focal solutions integrated with neighbouring mechanisms available in the literature highlights a regional homogeneous compressional tensor, with a subhorizontal NNW–SSE-striking σ1 axis. In addition, on the basis of geodetic data, the Mainland Sicily domain may be attributed to the SSE-ward thrusting of the Mainland Sicily block along the SBT plane. Seismogenic shearing along the SBT at mid-crustal depths was responsible for the unexpected Belice 1968 earthquake (Mw 6.1), with evident implications in terms of hazard assessment.
    Description: Published
    Description: 1237-2252
    Description: 1.1. TTC - Monitoraggio sismico del territorio nazionale
    Description: 3.2. Tettonica attiva
    Description: 3.3. Geodinamica e struttura dell'interno della Terra
    Description: 5.2. TTC - Banche dati di sismologia strumentale
    Description: JCR Journal
    Description: restricted
    Keywords: Seismicity and tectonics ; Continental tectonics: compressional ; Dynamics: seismotectonics ; Crustal structure ; Europe ; 04. Solid Earth::04.06. Seismology::04.06.99. General or miscellaneous ; 04. Solid Earth::04.06. Seismology::04.06.01. Earthquake faults: properties and evolution ; 04. Solid Earth::04.06. Seismology::04.06.03. Earthquake source and dynamics ; 04. Solid Earth::04.07. Tectonophysics::04.07.99. General or miscellaneous ; 04. Solid Earth::04.07. Tectonophysics::04.07.02. Geodynamics ; 04. Solid Earth::04.07. Tectonophysics::04.07.04. Plate boundaries, motion, and tectonics
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 153
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    Monitoring of gas and seismic energy release by multiparametric benthic observatory along the North Anatolian Fault in the Sea of Marmara (NW Turkey) (2014)
    Wiley-Blackwell
    Details
    Publication Date: 2024-05-09
    Description: Episodic gas seepage occurs at the seafloor in the Gulf of Izmit (Sea of Marmara, NW Turkey) along the submerged segment of the North Anatolian Fault (NAF), which ruptured during the 1999 Mw7.4 Izmit earthquake, and caused tectonic loading of the fault segment in front of the Istanbul metropolitan area. In order to study gas seepage and seismic energy release along the NAF, a multiparametric benthic observatory (SN-4) was deployed in the gulf at the western end of the 1999 Izmit earthquake rupture, and operated for about 1 yr at 166 m water depth. The SN-4 payload included a three-component broad-band seismometer, as well as gas and oceanographic sensors. We analysed data collected continuously for 161 d in the first part of the experiment, from 2009 October to 2010 March. The main objective of our work was to verify whether tectonic deformation along the NAF could trigger methane seepage. For this reason, we considered only local seismicity, that is, within 100 km from the station. No significant (ML ≥ 3.6) local earthquakes occurred during this period; on the other hand, the seismometer recorded high-frequency SDEs (short duration events), which are not related to seismicity but to abrupt increases of dissolved methane concentration in the sea water that we called MPEs (methane peak events). Acquisition of current velocity, dissolved oxygen, turbidity, temperature and salinity, allowed us to analyse the local oceanographic setting during each event, and correlate SDEs to episodic gas discharges from the seabed. We noted that MPEs are the result of such gas releases, but are detected only under favourable oceanographic conditions. This stresses the importance of collecting long-term multiparametric time-series to address complex phenomena such as gas and seismic energy release at the seafloor. Results from the SN-4 experiment in the Sea of Marmara suggest that neither low-magnitude local seismicity, nor regional events affect intensity and frequency of gas flows from the seafloor.
    Description: Published
    Description: 850-866
    Description: 1T. Geodinamica e interno della Terra
    Description: 3A. Ambiente Marino
    Description: 7A. Geofisica di esplorazione
    Description: JCR Journal
    Description: restricted
    Keywords: Time-series analysis ; Seismicity and tectonics ; Broad-band seismometers ; multiparametric seafloor observatory ; Izmit Gulf ; Sea of Marmara ; gas seepage ; 03. Hydrosphere::03.04. Chemical and biological::03.04.05. Gases ; 04. Solid Earth::04.04. Geology::04.04.04. Marine geology ; 04. Solid Earth::04.04. Geology::04.04.12. Fluid Geochemistry
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 154
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    Seismic response of a deep continental basin including velocity inversion: the Sulmona intramontane basin (Central Apennines, Italy) (2015)
    Wiley-Blackwell
    Details
    Publication Date: 2024-05-09
    Description: The Sulmona plain (central Italy) is an intramontane basin of the Abruzzi Apennines that is known in the literature for its high seismic hazard. We use extensive measurements of ambient noise to map the fundamental frequency and to detect the presence of geological heterogeneities in the basin. We perform noise measurements along two basin-scale orthogonal transects, in conjunction with 2-D array experiments in specific key areas. The key areas are located in different positions with respect to the basin margins: one at the eastern boundary (fault-controlled basin margin) and one in the deepest part of the basin. We also collect independent data by using active seismic experiments (MASW), down-hole and geological surveys to characterize the near-surface geology of the investigated sites. In detail, the H/V noise spectral ratios and 2-D array techniques indicate a fundamental resonance (f0) in the low-frequency range (0.35–0.4 Hz) in the Sulmona Basin. Additionally, our results highlight the important role that is played by the alluvial fans near the edge-sectors of the basin, which are responsible for a velocity inversion in the uppermost layering of the soil profile. The H/V ratios and the dispersion curves of adjacent measurements strongly vary over a few dozens of meters in the alluvial fan area. Furthermore, we perform 1-D numerical simulations that are based on a linear-equivalent approach to estimate the site response in the key areas, using realistic seismic inputs. Finally, we perform a 2-D simulation that is based on the spectral element method to propagate surface waves in a simple model with an uppermost stiff layer, which is responsible for the velocity inversion. The results from the 2-D modelling agree with the experimental curves, showing deamplified H/V curves and typical shapes of dispersion curves of a not normally dispersive site.
    Description: Published
    Description: 418-439
    Description: 3T. Pericolosità sismica e contributo alla definizione del rischio
    Description: JCR Journal
    Description: restricted
    Keywords: Fourier analysis, Earthquake ground motions, Site effects ; 04. Solid Earth::04.06. Seismology::04.06.04. Ground motion
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 155
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    Structural disorder and transformation in crystal growth: direct observation of ring-opening isomerization in a metal–organic solid solution (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2015-08-16
    Description: A rare example is reported in which discrete Ag2L2 ring and (AgL)∞ chain motifs [L = N,N′-bis(3-imidazol-1-yl-propyl)-pyromellitic diimide] co-crystallize in the same crystal lattice with varying ratios and degrees of disorder. Crystal structures obtained from representative crystals reveal compatible packing arrangements of the cyclic and polymeric isomers within the crystal lattice, which enables them to co-exist within a crystalline solid solution. A feasible pathway for transformation between the isomers is suggested via facile rotation of the coordinating imidazolyl groups. This chemical system could provide a chance for direct observation of ring-opening isomerization at the crystal surface. Mass spectrometry and 1H NMR titration show a dynamic equilibrium between cyclic and oligomeric species in solution, and a potential crystallization process is suggested involving alignment of precursors directed by aromatic stacking interactions between pyromellitic diimide units, followed by ring-opening isomerization at the interface between the solid and the solution. Both cyclic and oligomeric species can act as precursors, with interconversion between them being facile due to a low energy barrier for rotation of the imidazole rings. Thermogravimetric analysis and variable-temperature powder X-ray diffraction indicate a transition to a different crystalline phase around 120°C, which is associated with loss of solvent from the crystal lattice.
    Keywords: crystallizationstructural transformationring-opening isomerismsolid solutiondisorder
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
    Published by International Union of Crystallography (IUCr)
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  • 156
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    Room-temperature serial crystallography using a kinetically optimized microfluidic device for protein crystallization and on-chip X-ray diffraction. Corrigendum (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2015-08-19
    Description: The name of one of the authors in the article by Heymann et al. [(2014), IUCrJ, 1, 349–360] is corrected.
    Keywords: protein crystallizationX-ray diffractionserial crystallographymicrofluidic devices
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
    Published by International Union of Crystallography (IUCr)
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  • 157
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    Contemporary X-ray electron-density studies using synchrotron radiation (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2015-08-16
    Description: Synchrotron radiation has many compelling advantages over conventional radiation sources in the measurement of accurate Bragg diffraction data. The variable photon energy and much higher flux may help to minimize critical systematic effects such as absorption, extinction and anomalous scattering. Based on a survey of selected published results from the last decade, the benefits of using synchrotron radiation in the determination of X-ray electron densities are discussed, and possible future directions of this field are examined.
    Keywords: electron-density studiessynchrotron radiationX-ray diffraction
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 158
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    Structural basis for the transformation pathways of the sodium naproxen anhydrate–hydrate system (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2015-08-16
    Description: Crystal structures are presented for two dihydrate polymorphs (DH-I and DH-II) of the non-steroidal anti-inflammatory drug sodium (S)-naproxen. The structure of DH-I is determined from twinned single crystals obtained by solution crystallization. DH-II is obtained by solid-state routes, and its structure is derived using powder X-ray diffraction, solid-state 13C and 23Na MAS NMR, and molecular modelling. The validity of both structures is supported by dispersion-corrected density functional theory (DFT-D) calculations. The structures of DH-I and DH-II, and in particular their relationships to the monohydrate (MH) and anhydrate (AH) structures, provide a basis to rationalize the observed transformation pathways in the sodium (S)-naproxen anhydrate–hydrate system. All structures contain Na+/carboxylate/H2O sections, alternating with sections containing the naproxen molecules. The structure of DH-I is essentially identical to MH in the naproxen region, containing face-to-face arrangements of the naphthalene rings, whereas the structure of DH-II is comparable to AH in the naproxen region, containing edge-to-face arrangements of the naphthalene rings. This structural similarity permits topotactic transformation between AH and DH-II, and between MH and DH-I, but requires re-organization of the naproxen molecules for transformation between any other pair of structures. The topotactic pathways dominate at room temperature or below, while the non-topotactic pathways become active at higher temperatures. Thermochemical data for the dehydration processes are rationalized in the light of this new structural information.
    Keywords: pharmaceuticalhydrateX-ray diffractionsolid-state NMRDFT-D
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 159
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    Application of Patterson-function direct methods to materials characterization (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2015-08-16
    Description: The aim of this article is a general description of the so-called Patterson-function direct methods (PFDM), from their origin to their present state. It covers a 20-year period of methodological contributions to crystal structure solution, most of them published in Acta Crystallographica Section A. The common feature of these variants of direct methods is the introduction of the experimental intensities in the form of the Fourier coefficients of origin-free Patterson-type functions, which allows the active use of both strong and weak reflections. The different optimization algorithms are discussed and their performances compared. This review focuses not only on those PFDM applications related to powder diffraction data but also on some recent results obtained with electron diffraction tomography data.
    Keywords: direct methodsPFDMδ recyclingS-FFTS-TFcluster-based DMpowder diffractionab initio structure solutionprecession electron diffractionelectron diffraction tomography
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 160
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    Room-temperature serial crystallography using a kinetically optimized microfluidic device for protein crystallization and on-chip X-ray diffraction (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2015-08-16
    Description: An emulsion-based serial crystallographic technology has been developed, in which nanolitre-sized droplets of protein solution are encapsulated in oil and stabilized by surfactant. Once the first crystal in a drop is nucleated, the small volume generates a negative feedback mechanism that lowers the supersaturation. This mechanism is exploited to produce one crystal per drop. Diffraction data are measured, one crystal at a time, from a series of room-temperature crystals stored on an X-ray semi-transparent microfluidic chip, and a 93% complete data set is obtained by merging single diffraction frames taken from different unoriented crystals. As proof of concept, the structure of glucose isomerase was solved to 2.1 Å, demonstrating the feasibility of high-throughput serial X-ray crystallography using synchrotron radiation.
    Keywords: protein crystallizationX-ray diffractionserial crystallographymicrofluidic devices
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 161
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    Accurate H-atom parameters from X-ray diffraction data (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2015-08-16
    Keywords: aspherical atom-partitioningHirshfeld atom refinementdensity functional theory
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
    Published by International Union of Crystallography (IUCr)
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  • 162
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    Electronic materials with a wide band gap: recent developments (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2015-08-16
    Description: The development of semiconductor electronics is reviewed briefly, beginning with the development of germanium devices (band gap Eg = 0.66 eV) after World War II. A tendency towards alternative materials with wider band gaps quickly became apparent, starting with silicon (Eg = 1.12 eV). This improved the signal-to-noise ratio for classical electronic applications. Both semiconductors have a tetrahedral coordination, and by isoelectronic alternative replacement of Ge or Si with carbon or various anions and cations, other semiconductors with wider Eg were obtained. These are transparent to visible light and belong to the group of wide band gap semiconductors. Nowadays, some nitrides, especially GaN and AlN, are the most important materials for optical emission in the ultraviolet and blue regions. Oxide crystals, such as ZnO and β-Ga2O3, offer similarly good electronic properties but still suffer from significant difficulties in obtaining stable and technologically adequate p-type conductivity.
    Keywords: electronic materialswide band gap materialssemiconductorssilicongermanium
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 163
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    Crystallography and large research infrastructures, a perfect marriage (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2015-08-16
    Keywords: large research infrastructureseditorialneutron facilitiessynchrotron facilities
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
    Published by International Union of Crystallography (IUCr)
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  • 164
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    Tackling a difficult question: how do crystals of coordination polymers form? (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2015-08-16
    Keywords: crystallizationring-opening polymerizationcoordination polymers
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 165
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    New structural forms of a mycobacterial adenylyl cyclase Rv1625c (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2015-08-16
    Description: Rv1625c is one of 16 adenylyl cyclases encoded in the genome of Mycobacterium tuberculosis. In solution Rv1625c exists predominantly as a monomer, with a small amount of dimer. It has been shown previously that the monomer is active and the dimeric fraction is inactive. Both fractions of wild-type Rv1625c crystallized as head-to-head inactive domain-swapped dimers as opposed to the head-to-tail dimer seen in other functional adenylyl cyclases. About half of the molecule is involved in extensive domain swapping. The strain created by a serine residue located on a hinge loop and the crystallization condition might have led to this unusual domain swapping. The inactivity of the dimeric form of Rv1625c could be explained by the absence of the required catalytic site in the swapped dimer. A single mutant of the enzyme was also generated by changing a phenylalanine predicted to occur at the functional dimer interface to an arginine. This single mutant exists as a dimer in solution but crystallized as a monomer. Analysis of the structure showed that a salt bridge formed between a glutamate residue in the N-terminal segment and the mutated arginine residue hinders dimer formation by pulling the N-terminal region towards the dimer interface. Both structures reported here show a change in the dimerization-arm region which is involved in formation of the functional dimer. It is concluded that the dimerization arm along with other structural elements such as the N-terminal region and certain loops are vital for determining the oligomeric nature of the enzyme, which in turn dictates its activity.
    Keywords: Rv1625cadenylyl cyclasesMycobacterium tuberculosis
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 166
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    Hirshfeld atom refinement (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2015-08-16
    Description: Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular electron densities without any further approximation. Here the original HAR method is extended by implementing an iterative procedure of successive cycles of electron density calculations, Hirshfeld atom scattering factor calculations and structural least-squares refinements, repeated until convergence. The importance of this iterative procedure is illustrated via the example of crystalline ammonia. The new HAR method is then applied to X-ray diffraction data of the dipeptide Gly–l-Ala measured at 12, 50, 100, 150, 220 and 295 K, using Hartree–Fock and BLYP density functional theory electron densities and three different basis sets. All positions and anisotropic displacement parameters (ADPs) are freely refined without constraints or restraints – even those for hydrogen atoms. The results are systematically compared with those from neutron diffraction experiments at the temperatures 12, 50, 150 and 295 K. Although non-hydrogen-atom ADPs differ by up to three combined standard uncertainties (csu's), all other structural parameters agree within less than 2 csu's. Using our best calculations (BLYP/cc-pVTZ, recommended for organic molecules), the accuracy of determining bond lengths involving hydrogen atoms from HAR is better than 0.009 Å for temperatures of 150 K or below; for hydrogen-atom ADPs it is better than 0.006 Å2 as judged from the mean absolute X-ray minus neutron differences. These results are among the best ever obtained. Remarkably, the precision of determining bond lengths and ADPs for the hydrogen atoms from the HAR procedure is comparable with that from the neutron measurements – an outcome which is obtained with a routinely achievable resolution of the X-ray data of 0.65 Å.
    Keywords: aspherical atom partitioningquantum mechanical molecular electron densitiesX-ray structure refinementhydrogen atom modellinganisotropic displacement parameters
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 167
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    Expression, purification and crystallization of CTB-MPR, a candidate mucosal vaccine component against HIV-1 (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2015-08-16
    Description: CTB-MPR is a fusion protein between the B subunit of cholera toxin (CTB) and the membrane-proximal region of gp41 (MPR), the transmembrane envelope protein of Human immunodeficiency virus 1 (HIV-1), and has previously been shown to induce the production of anti-HIV-1 antibodies with antiviral functions. To further improve the design of this candidate vaccine, X-ray crystallography experiments were performed to obtain structural information about this fusion protein. Several variants of CTB-MPR were designed, constructed and recombinantly expressed in Escherichia coli. The first variant contained a flexible GPGP linker between CTB and MPR, and yielded crystals that diffracted to a resolution of 2.3 Å, but only the CTB region was detected in the electron-density map. A second variant, in which the CTB was directly attached to MPR, was shown to destabilize pentamer formation. A third construct containing a polyalanine linker between CTB and MPR proved to stabilize the pentameric form of the protein during purification. The purification procedure was shown to produce a homogeneously pure and monodisperse sample for crystallization. Initial crystallization experiments led to pseudo-crystals which were ordered in only two dimensions and were disordered in the third dimension. Nanocrystals obtained using the same precipitant showed promising X-ray diffraction to 5 Å resolution in femtosecond nanocrystallography experiments at the Linac Coherent Light Source at the SLAC National Accelerator Laboratory. The results demonstrate the utility of femtosecond X-ray crystallography to enable structural analysis based on nano/microcrystals of a protein for which no macroscopic crystals ordered in three dimensions have been observed before.
    Keywords: X-ray crystallographyfemtosecond nanocrystallographyHIV-1gp41membrane-proximal regioncholera toxin B subunitcrystallizationfree-electron lasers
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 168
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    Structure–mechanical property correlations in mechanochromic luminescent crystals of boron difluoride dibenzoylmethane derivatives (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2015-09-21
    Description: The structure and mechanical properties of crystalline materials of three boron difluoride dibenzoylmethane (BF2dbm) derivatives were investigated to examine the correlation, if any, among mechanochromic luminescence (ML) behaviour, solid-state structure, and the mechanical behaviour of single crystals. Qualitative mechanical deformation tests show that the crystals of BF2dbm(tBu)2 can be bent permanently, whereas those of BF2dbm(OMe)2 exhibit an inhomogeneous shearing mode of deformation, and finally BF2dbmOMe crystals are brittle. Quantitative mechanical analysis by nanoindentation on the major facets of the crystals shows that BF2dbm(tBu)2 is soft and compliant with low values of elastic modulus, E, and hardness, H, confirming its superior suceptibility for plastic deformation, which is attributed to the presence of a multitude of slip systems in the crystal structure. In contrast, both BF2dbm(OMe)2 and BF2dbmOMe are considerably stiffer and harder with comparable E and H, which are rationalized through analysis of the structural attributes such as the intermolecular interactions, slip systems and their relative orientation with respect to the indentation direction. As expected from the qualitative mechanical behaviour, prominent ML was observed in BF2dbm(tBu)2, whereas BF2dbm(OMe)2 exhibits only a moderate ML and BF2dbmOMe shows no detectable ML, all examined under identical conditions. These results confirm that the extent of ML in crystalline organic solid-state fluorophore materials can be correlated positively with the extent of plasticity (low recovery). In turn, they offer opportunities to design new and improved efficient ML materials using crystal engineering principles.
    Keywords: crystal engineeringintermolecular interactionsmechanochromismmechanical propertiesnanoindentationorganic solid-state reactionshydrogen bonding
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 169
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    Supramolecular interactions in the solid state (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2015-09-21
    Description: In the last few decades, supramolecular chemistry has been at the forefront of chemical research, with the aim of understanding chemistry beyond the covalent bond. Since the long-range periodicity in crystals is a product of the directionally specific short-range intermolecular interactions that are responsible for molecular assembly, analysis of crystalline solids provides a primary means to investigate intermolecular interactions and recognition phenomena. This article discusses some areas of contemporary research involving supramolecular interactions in the solid state. The topics covered are: (1) an overview and historical review of halogen bonding; (2) exploring non-ambient conditions to investigate intermolecular interactions in crystals; (3) the role of intermolecular interactions in morphotropy, being the link between isostructurality and polymorphism; (4) strategic realisation of kinetic coordination polymers by exploiting multi-interactive linker molecules. The discussion touches upon many of the prerequisites for controlled preparation and characterization of crystalline materials.
    Keywords: intermolecular interactionscrystal engineeringself-assemblyhalogen bondingpolymorphismkinetic assemblycoordination polymersnon-ambient conditionsphase transitions
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 170
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    Characterizing transverse coherence of an ultra-intense focused X-ray free-electron laser by an extended Young's experiment (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
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    Publication Date: 2015-09-24
    Description: Characterization of transverse coherence is one of the most critical themes for advanced X-ray sources and their applications in many fields of science. However, for hard X-ray free-electron laser (XFEL) sources there is very little knowledge available on their transverse coherence characteristics, despite their extreme importance. This is because the unique characteristics of the sources, such as the ultra-intense nature of XFEL radiation and the shot-by-shot fluctuations in the intensity distribution, make it difficult to apply conventional techniques. Here, an extended Young's interference experiment using a stream of bimodal gold particles is shown to achieve a direct measurement of the modulus of the complex degree of coherence of XFEL pulses. The use of interference patterns from two differently sized particles enables analysis of the transverse coherence on a single-shot basis without a priori knowledge of the instantaneous intensity ratio at the particles. For a focused X-ray spot as small as 1.8 µm (horizontal) × 1.3 µm (vertical) with an ultrahigh intensity that exceeds 1018 W cm−2 from the SPring-8 Ångstrom Compact free-electron LAser (SACLA), the coherence lengths were estimated to be 1.7 ± 0.2 µm (horizontal) and 1.3 ± 0.1 µm (vertical). The ratios between the coherence lengths and the focused beam sizes are almost the same in the horizontal and vertical directions, indicating that the transverse coherence properties of unfocused XFEL pulses are isotropic. The experiment presented here enables measurements free from radiation damage and will be readily applicable to the analysis of the transverse coherence of ultra-intense nanometre-sized focused XFEL beams.
    Keywords: X-ray free-electron laserstransverse coherencebeam diagnostics
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 171
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    Structural studies of P-type ATPase–ligand complexes using an X-ray free-electron laser (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2015-06-13
    Description: Membrane proteins are key players in biological systems, mediating signalling events and the specific transport of e.g. ions and metabolites. Consequently, membrane proteins are targeted by a large number of currently approved drugs. Understanding their functions and molecular mechanisms is greatly dependent on structural information, not least on complexes with functionally or medically important ligands. Structure determination, however, is hampered by the difficulty of obtaining well diffracting, macroscopic crystals. Here, the feasibility of X-ray free-electron-laser-based serial femtosecond crystallography (SFX) for the structure determination of membrane protein–ligand complexes using microcrystals of various native-source and recombinant P-type ATPase complexes is demonstrated. The data reveal the binding sites of a variety of ligands, including lipids and inhibitors such as the hallmark P-type ATPase inhibitor orthovanadate. By analyzing the resolution dependence of ligand densities and overall model qualities, SFX data quality metrics as well as suitable refinement procedures are discussed. Even at relatively low resolution and multiplicity, the identification of ligands can be demonstrated. This makes SFX a useful tool for ligand screening and thus for unravelling the molecular mechanisms of biologically active proteins.
    Keywords: XFELP-type ATPasesligand screeningserial femtosecond crystallography
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 172
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    Application of synchrotron through-the-substrate microdiffraction to crystals in polished thin sections (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
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    Publication Date: 2015-06-13
    Description: The synchrotron through-the-substrate X-ray microdiffraction technique (tts-μXRD) is extended to the structural study of microvolumes of crystals embedded in polished thin sections of compact materials [Rius, Labrador, Crespi, Frontera, Vallcorba & Melgarejo (2011). J.Synchrotron Rad. 18, 891–898]. The resulting tts-μXRD procedure includes some basic steps: (i) collection of a limited number of consecutive two-dimensional patterns (frames) for each randomly oriented crystal microvolume; (ii) refinement of the metric from the one-dimensional diffraction pattern which results from circularly averaging the sum of collected frames; (iii) determination of the reciprocal lattice orientation of each randomly oriented crystal microvolume which allows assigning the hkl indices to the spots and, consequently, merging the intensities of the different frames into a single-crystal data set (frame merging); and (iv) merging of the individual crystal data sets (multicrystal merging) to produce an extended data set suitable for structure refinement/solution. Its viability for crystal structure solution by Patterson function direct methods (δ recycling) and for accurate single-crystal least-squares refinements is demonstrated with some representative examples from petrology in which different glass substrate thicknesses have been employed. The section of the crystal microvolume must be at least of the same order of magnitude as the focus of the beam (15 × 15 µm in the provided examples). Thanks to its versatility and experimental simplicity, this methodology should be useful for disciplines as disparate as petrology, materials science and cultural heritage.
    Keywords: tts-μXRDpolished thin sectionscrystal microvolumePatterson function direct methodsδ recyclingsynchrotron radiationtwo-dimensional frame mergingmulticrystal mergingstructure solution
    Electronic ISSN: 2052-2525
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  • 173
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    Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
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    Publication Date: 2015-06-13
    Description: The crystallization of 28 binary and ternary cocrystals of quercetin with dibasic coformers is analyzed in terms of a combinatorial selection from a solution of preferred molecular conformations and supramolecular synthons. The crystal structures are characterized by distinctive O—H...N and O—H...O based synthons and are classified as nonporous, porous and helical. Variability in molecular conformation and synthon structure led to an increase in the energetic and structural space around the crystallization event. This space is the crystal structure landscape of the compound and is explored by fine-tuning the experimental conditions of crystallization. In the landscape context, we develop a strategy for the isolation of ternary cocrystals with the use of auxiliary template molecules to reduce the molecular and supramolecular `confusion' that is inherent in a molecule like quercetin. The absence of concomitant polymorphism in this study highlights the selectivity in conformation and synthon choice from the virtual combinatorial library in solution.
    Keywords: supramolecular synthonspolymorphismquercetincocrystalscrystal structure landscape
    Electronic ISSN: 2052-2525
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  • 174
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    Interpretation of diffuse scattering in the high-Tc superconductor HgBa2CuO4+δ (2016)
    International Union of Crystallography (IUCr)
    In: IUCrJ
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    Publication Date: 2016-07-22
    Description: Published diffuse X-ray scattering from the high-Tc superconductor HgBa2CuO4+δ has been reexamined with a view to developing a model that more satisfactorily accounts for the observed patterns. The present work agrees with the previous conclusion that the doping oxygen atoms form long and isolated interstitial chains that run in both tetragonal directions. However, a distinctly different model is proposed for the accompanying displacement patterns of the atoms surrounding these linear defects. In this new model it is proposed that it is the correlated shifts of the Ba atoms along the length of the defect chains that are the primary source of the observed scattering, and that the variations of intensity in the generated diffuse streaks of scattering originate from lateral shifts of both Hg and Ba atoms away from defects. The new model yields diffraction patterns that are in much more convincing agreement with the observations than the original model.
    Keywords: high-Tc superconductorsHgBa2CuO4+δdiffuse X-ray scatteringimproved model
    Electronic ISSN: 2052-2525
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  • 175
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    Neutron structure of human carbonic anhydrase II in complex with methazolamide: mapping the solvent and hydrogen-bonding patterns of an effective clinical drug (2016)
    International Union of Crystallography (IUCr)
    In: IUCrJ
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    Publication Date: 2016-07-22
    Description: Carbonic anhydrases (CAs; EC 4.2.1.1) catalyze the interconversion of CO2 and HCO3−, and their inhibitors have long been used as diuretics and as a therapeutic treatment for many disorders such as glaucoma and epilepsy. Acetazolamide (AZM) and methazolamide (MZM, a methyl derivative of AZM) are two of the classical CA inhibitory drugs that have been used clinically for decades. The jointly refined X-ray/neutron structure of MZM in complex with human CA isoform II (hCA II) has been determined to a resolution of 2.2 Å with an Rcryst of ∼16.0%. Presented in this article, along with only the second neutron structure of a clinical drug-bound hCA, is an in-depth structural comparison and analyses of differences in hydrogen-bonding network, water-molecule orientation and solvent displacement that take place upon the binding of AZM and MZM in the active site of hCA II. Even though MZM is slightly more hydrophobic and displaces more waters than AZM, the overall binding affinity (Ki) for both of the drugs against hCA II is similar (∼10 nM). The plausible reasons behind this finding have also been discussed using molecular dynamics and X-ray crystal structures of hCA II–MZM determined at cryotemperature and room temperature. This study not only allows a direct comparison of the hydrogen bonding, protonation states and solvent orientation/displacement of AZM and MZM, but also shows the significant effect that the methyl derivative has on the solvent organization in the hCA II active site.
    Keywords: human carbonic anhydraseacetazolamidemethazolamideneutron structuredrug binding
    Electronic ISSN: 2052-2525
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  • 176
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    Polarized proton spin density images the tyrosyl radical locations in bovine liver catalase (2016)
    International Union of Crystallography (IUCr)
    In: IUCrJ
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    Publication Date: 2016-07-29
    Description: A tyrosyl radical, as part of the amino acid chain of bovine liver catalase, supports dynamic proton spin polarization (DNP). Finding the position of the tyrosyl radical within the macromolecule relies on the accumulation of proton polarization close to it, which is readily observed by polarized neutron scattering. The nuclear scattering amplitude due to the polarization of protons less than 10 Å distant from the tyrosyl radical is ten times larger than the amplitude of magnetic neutron scattering from an unpaired polarized electron of the same radical. The direction of DNP was inverted every 5 s, and the initial evolution of the intensity of polarized neutron scattering after each inversion was used to identify those tyrosines which have assumed a radical state. Three radical sites, all of them close to the molecular centre and the haem, appear to be equally possible. Among these is tyr-369, the radical state of which had previously been proven by electron paramagnetic resonance.
    Keywords: polarized neutron scatteringdynamic nuclear polarizationmagnetic nuclear spin diffusion barriertyrosyl in catalase
    Electronic ISSN: 2052-2525
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  • 177
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    Powder to become crystal clear (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
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    Publication Date: 2015-05-07
    Keywords: serial crystallographypolycrystalline samplesmultiphase
    Electronic ISSN: 2052-2525
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  • 178
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    Modularity and three-dimensional isostructurality of novel synthons in sulfonamide–lactam cocrystals (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
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    Publication Date: 2015-05-02
    Description: The design of novel supramolecular synthons for functional groups relevant to drugs is an essential prerequisite for applying crystal engineering in the development of novel pharmaceutical cocrystals. It has been convincingly shown over the past decade that molecular level control and modulation can influence the physicochemical properties of drug cocrystals. Whereas considerable advances have been reported on the design of cocrystals for carboxylic acids and carboxamide functional groups, the sulfonamide group, which is a cornerstone of sulfa drugs, is relatively unexplored for reproducible heterosynthon-directed crystal engineering. The occurrence of synthons and isostructurality in sulfonamide–lactam cocrystals (SO2NH2...CONH hydrogen bonding) is analyzed to define a strategy for amide-type GRAS (generally recognized as safe) coformers with sulfonamides. Three types of supramolecular synthons are identified for the N—H donor of sulfonamide hydrogen bonding to the C=O acceptor of amide. Synthon 1: catemer synthon C21(4) chain motif, synthon 2: dimer–cyclic ring synthon R22(8)R42(8) motifs, and synthon 3: dimer–catemer synthon of R22(8)C11(4)D notation. These heterosynthons of the cocrystals observed in this study are compared with the N—H...O dimer R22(8) ring and C(4) chain motifs of the individual sulfonamide structures. The X-ray crystal structures of sulfonamide–lactam cocrystals exhibit interesting isostructurality trends with the same synthon being present. One-dimensional, two-dimensional and three-dimensional isostructurality in crystal structures is associated with isosynthons and due to their recurrence, novel heterosynthons for sulfonamide cocrystals are added to the crystal engineer's toolkit. With the predominance of sulfa drugs in medicine, these new synthons provide rational strategies for the design of binary and potentially ternary cocrystals of sulfonamides.
    Keywords: crystal engineeringsupramolecular synthonspharmaceutical cocrystalsisostructurality
    Electronic ISSN: 2052-2525
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  • 179
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    X-ray lasers and serial crystallography (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
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    Publication Date: 2015-05-07
    Keywords: X-ray lasersserial crystallography
    Electronic ISSN: 2052-2525
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  • 180
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    Application of X-ray topography to USSR and Russian space materials science (2016)
    International Union of Crystallography (IUCr)
    In: IUCrJ
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    Publication Date: 2016-03-30
    Description: The authors' experience of the application of X-ray diffraction imaging in carrying out space technological experiments on semiconductor crystal growth for the former USSR and for Russia is reported, from the Apollo–Soyuz programme (1975) up to the present day. X-ray topography was applied to examine defects in crystals in order to obtain information on the crystallization conditions and also on their changes under the influence of factors of orbital flight in space vehicles. The data obtained have promoted a deeper understanding of the conditions and mechanisms of crystallization under both microgravity and terrestrial conditions, and have enabled the elaboration of terrestrial methods of highly perfect crystal growth. The use of X-ray topography in space materials science has enriched its methods in the field of digital image processing of growth striations and expanded its possibilities in investigating the inhomogeneity of crystals.
    Keywords: X-ray topographyspace materials sciencemicrogravitysemiconductor single crystalsgrowth striationsdefectsphysical modellingthermogravitational convection
    Electronic ISSN: 2052-2525
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  • 181
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    A co-crystal between benzene and ethane: a potential evaporite material for Saturn's moon Titan (2016)
    International Union of Crystallography (IUCr)
    In: IUCrJ
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    Publication Date: 2016-03-30
    Description: Using synchrotron X-ray powder diffraction, the structure of a co-crystal between benzene and ethane formed in situ at cryogenic conditions has been determined, and validated using dispersion-corrected density functional theory calculations. The structure comprises a lattice of benzene molecules hosting ethane molecules within channels. Similarity between the intermolecular interactions found in the co-crystal and in pure benzene indicate that the C—H...π network of benzene is maintained in the co-crystal, however, this expands to accommodate the guest ethane molecules. The co-crystal has a 3:1 benzene:ethane stoichiometry and is described in the space group R\bar 3 with a = 15.977 (1) Å and c = 5.581 (1) Å at 90 K, with a density of 1.067 g cm−3. The conditions under which this co-crystal forms identify it is a potential that forms from evaporation of Saturn's moon Titan's lakes, an evaporite material.
    Keywords: co-crystalsmolecular crystallographysynchrotron powder diffractionTitanevaporite
    Electronic ISSN: 2052-2525
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  • 182
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    Serial femtosecond crystallography of soluble proteins in lipidic cubic phase (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
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    Publication Date: 2015-08-06
    Description: Serial femtosecond crystallography (SFX) at X-ray free-electron lasers (XFELs) enables high-resolution protein structure determination using micrometre-sized crystals at room temperature with minimal effects from radiation damage. SFX requires a steady supply of microcrystals intersecting the XFEL beam at random orientations. An LCP–SFX method has recently been introduced in which microcrystals of membrane proteins are grown and delivered for SFX data collection inside a gel-like membrane-mimetic matrix, known as lipidic cubic phase (LCP), using a special LCP microextrusion injector. Here, it is demonstrated that LCP can also be used as a suitable carrier medium for microcrystals of soluble proteins, enabling a dramatic reduction in the amount of crystallized protein required for data collection compared with crystals delivered by liquid injectors. High-quality LCP–SFX data sets were collected for two soluble proteins, lysozyme and phycocyanin, using less than 0.1 mg of each protein.
    Keywords: serial femtosecond crystallographyX-ray free-electron laserlipidic cubic phasesoluble protein
    Electronic ISSN: 2052-2525
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  • 183
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    Human insulin polymorphism upon ligand binding and pH variation: the case of 4-ethylresorcinol (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
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    Publication Date: 2015-08-06
    Description: This study focuses on the effects of the organic ligand 4-ethylresorcinol on the crystal structure of human insulin using powder X-ray crystallography. For this purpose, systematic crystallization experiments have been conducted in the presence of the organic ligand and zinc ions within the pH range 4.50–8.20, while observing crystallization behaviour around the isoelectric point of insulin. High-throughput crystal screening was performed using a laboratory X-ray diffraction system. The most representative samples were selected for synchrotron X-ray diffraction measurements, which took place at the European Synchrotron Radiation Facility (ESRF) and the Swiss Light Source (SLS). Four different crystalline polymorphs have been identified. Among these, two new phases with monoclinic symmetry have been found, which are targets for the future development of microcrystalline insulin drugs.
    Keywords: powder diffractionhuman insulindiabetessynchrotron radiationX-ray diffractionpH variation4-ethylresorcinol
    Electronic ISSN: 2052-2525
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  • 184
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    Crystal chemistry and photomechanical behavior of 3,4-dimethoxycinnamic acid: correlation between maximum yield in the solid-state topochemical reaction and cooperative molecular motion (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
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    Publication Date: 2015-10-17
    Description: A new monoclinic polymorph, form II (P21/c, Z = 4), has been isolated for 3,4-dimethoxycinnamic acid (DMCA). Its solid-state 2 + 2 photoreaction to the corresponding α-truxillic acid is different from that of the first polymorph, the triclinic form I (P\bar 1, Z = 4) that was reported in 1984. The crystal structures of the two forms are rather different. The two polymorphs also exhibit different photomechanical properties. Form I exhibits photosalient behavior but this effect is absent in form II. These properties can be explained on the basis of the crystal packing in the two forms. The nanoindentation technique is used to shed further insights into these structure−property relationships. A faster photoreaction in form I and a higher yield in form II are rationalized on the basis of the mechanical properties of the individual crystal forms. It is suggested that both Schmidt-type and Kaupp-type topochemistry are applicable for the solid-state trans-cinnamic acid photodimerization reaction. Form I of DMCA is more plastic and seems to react under Kaupp-type conditions with maximum molecular movements. Form II is more brittle, and its interlocked structure seems to favor Schmidt-type topochemistry with minimum molecular movement.
    Keywords: crystal engineeringcinnamic acidphotosalientnanoindentationpolymorphism
    Electronic ISSN: 2052-2525
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  • 185
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    Demonstration of thin film pair distribution function analysis (tfPDF) for the study of local structure in amorphous and crystalline thin films (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
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    Publication Date: 2015-07-06
    Description: By means of normal-incidence, high-flux and high-energy X-rays, total scattering data for pair distribution function (PDF) analysis have been obtained from thin films (tf), suitable for local structure analysis. By using amorphous substrates as support for the films, the standard Rapid Acquisition PDF setup can be applied and the scattering signal from the film can be isolated from the total scattering data through subtraction of an independently measured background signal. No angular corrections to the data are needed, as would be the case for grazing incidence measurements. The `tfPDF' method is illustrated through studies of as-deposited (i.e. amorphous) and crystalline FeSb3 films, where the local structure analysis gives insight into the stabilization of the metastable skutterudite FeSb3 phase. The films were prepared by depositing ultra-thin alternating layers of Fe and Sb, which interdiffuse and after annealing crystallize to form the FeSb3 structure. The tfPDF data show that the amorphous precursor phase consists of corner-sharing FeSb6 octahedra with motifs highly resembling the local structure in crystalline FeSb3. Analysis of the amorphous structure allows the prediction of whether the final crystalline product will form the FeSb3 phase with or without excess Sb present. The study thus illustrates how analysis of the local structure in amorphous precursor films can help to understand crystallization processes of metastable phases and opens for a range of new local structure studies of thin films.
    Keywords: total scatteringpair distribution function analysisthin filmsframework-structured solids and amorphous materialsinorganic materialsmaterials modellingnanostructureamorphous solids
    Electronic ISSN: 2052-2525
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  • 186
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    Challenges in the structural science of materials (2016)
    International Union of Crystallography (IUCr)
    In: IUCrJ
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    Publication Date: 2016-06-28
    Keywords: structural sciencematerialseditorial
    Electronic ISSN: 2052-2525
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  • 187
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    Imaging enzyme kinetics at atomic resolution (2016)
    International Union of Crystallography (IUCr)
    In: IUCrJ
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    Publication Date: 2016-06-28
    Keywords: serial crystallographycatalysisenzyme mechanismdenitrificationradiation damageradiolysissynchrotron radiation
    Electronic ISSN: 2052-2525
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  • 188
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    Mysteries of icosahedral quasicrystals: how are the atoms arranged? (2016)
    International Union of Crystallography (IUCr)
    In: IUCrJ
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    Publication Date: 2016-06-28
    Keywords: quasicrystalssuperspace crystallographystructure analysisphasonsX-ray diffuse scattering
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  • 189
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    Structure of a heterogeneous, glycosylated, lipid-bound, in vivo-grown protein crystal at atomic resolution from the viviparous cockroach Diploptera punctata (2016)
    International Union of Crystallography (IUCr)
    In: IUCrJ
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    Publication Date: 2016-06-28
    Description: Macromolecular crystals for X-ray diffraction studies are typically grown in vitro from pure and homogeneous samples; however, there are examples of protein crystals that have been identified in vivo. Recent developments in micro-crystallography techniques and the advent of X-ray free-electron lasers have allowed the determination of several protein structures from crystals grown in cellulo. Here, an atomic resolution (1.2 Å) crystal structure is reported of heterogeneous milk proteins grown inside a living organism in their functional niche. These in vivo-grown crystals were isolated from the midgut of an embryo within the only known viviparous cockroach, Diploptera punctata. The milk proteins crystallized in space group P1, and a structure was determined by anomalous dispersion from the native S atoms. The data revealed glycosylated proteins that adopt a lipocalin fold, bind lipids and organize to form a tightly packed crystalline lattice. A single crystal is estimated to contain more than three times the energy of an equivalent mass of dairy milk. This unique storage form of nourishment for developing embryos allows access to a constant supply of complete nutrients. Notably, the crystalline cockroach-milk proteins are highly heterogeneous with respect to amino-acid sequence, glycosylation and bound fatty-acid composition. These data present a unique example of protein heterogeneity within a single in vivo-grown crystal of a natural protein in its native environment at atomic resolution.
    Keywords: sulfur-SADglycosylationviviparity in cockroachprotein heterogeneity
    Electronic ISSN: 2052-2525
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  • 190
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    Three-dimensional nanostructure determination from a large diffraction data set recorded using scanning electron nanodiffraction (2016)
    International Union of Crystallography (IUCr)
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    Publication Date: 2016-07-05
    Description: A diffraction-based technique is developed for the determination of three-dimensional nanostructures. The technique employs high-resolution and low-dose scanning electron nanodiffraction (SEND) to acquire three-dimensional diffraction patterns, with the help of a special sample holder for large-angle rotation. Grains are identified in three-dimensional space based on crystal orientation and on reconstructed dark-field images from the recorded diffraction patterns. Application to a nanocrystalline TiN thin film shows that the three-dimensional morphology of columnar TiN grains of tens of nanometres in diameter can be reconstructed using an algebraic iterative algorithm under specified prior conditions, together with their crystallographic orientations. The principles can be extended to multiphase nanocrystalline materials as well. Thus, the tomographic SEND technique provides an effective and adaptive way of determining three-dimensional nanostructures.
    Keywords: three-dimensional nanostructurescanning electron diffractiondiffraction tomographyinorganic materialsnanocrystalline TiN filmscrystal morphology
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  • 191
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    Observation of a re-entrant phase transition in the molecular complex tris(μ2-3,5-diisopropyl-1,2,4-triazolato-κ2N1:N2)trigold(I) under high pressure (2016)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2016-08-19
    Description: We report a molecular crystal that exhibits four successive phase transitions under hydrostatic pressure, driven by aurophilic interactions, with the ground-state structure re-emerging at high pressure. The effect of pressure on two polytypes of tris(μ2-3,5-diisopropyl-1,2,4-triazolato-κ2N1:N2)trigold(I) (denoted Form-I and Form-II) has been analysed using luminescence spectroscopy, single-crystal X-ray diffraction and first-principles computation. A unique phase behaviour was observed in Form-I, with a complex sequence of phase transitions between 1 and 3.5 GPa. The ambient C2/c mother cell transforms to a P21/n phase above 1 GPa, followed by a P21/a phase above 2 GPa and a large-volume C2/c supercell at 2.70 GPa, with the previously observed P21/n phase then reappearing at higher pressure. The observation of crystallographically identical low- and high-pressure P21/n phases makes this a rare example of a re-entrant phase transformation. The phase behaviour has been characterized using detailed crystallographic theory and modelling, and rationalized in terms of molecular structural distortions. The dramatic changes in conformation are correlated with shifts of the luminescence maxima, from a band maximum at 14040 cm−1 at 2.40 GPa, decreasing steeply to 13550 cm−1 at 3 GPa. A similar study of Form-II displays more conventional crystallographic behaviour, indicating that the complex behaviour observed in Form-I is likely to be a direct consequence of the differences in crystal packing between the two polytypes.
    Keywords: re-entrant phase transitionshigh-pressure crystallographygold(I)luminescence spectroscopyDFT calculations
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
    Published by International Union of Crystallography (IUCr)
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  • 192
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    Carrier concentration dependence of structural disorder in thermoelectric Sn1−xTe (2016)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2016-08-23
    Description: SnTe is a promising thermoelectric and topological insulator material. Here, the presumably simple rock salt crystal structure of SnTe is studied comprehensively by means of high-resolution synchrotron single-crystal and powder X-ray diffraction from 20 to 800 K. Two samples with different carrier concentrations (sample A = high, sample B = low) have remarkably different atomic displacement parameters, especially at low temperatures. Both samples contain significant numbers of cation vacancies (1–2%) and ordering of Sn vacancies possibly occurs on warming, as corroborated by the appearance of multiple phases and strain above 400 K. The possible presence of disorder and anharmonicity is investigated in view of the low thermal conductivity of SnTe. Refinement of anharmonic Gram–Charlier parameters reveals marginal anharmonicity for sample A, whereas sample B exhibits anharmonic effects even at low temperature. For both samples, no indications are found of a low-temperature rhombohedral phase. Maximum entropy method (MEM) calculations are carried out, including nuclear-weighted X-ray MEM calculations (NXMEM). The atomic electron densities are spherical for sample A, whereas for sample B the Te electron density is elongated along the 〈100〉 direction, with the maximum being displaced from the lattice position at higher temperatures. Overall, the crystal structure of SnTe is found to be defective and sample-dependent, and therefore theoretical calculations of perfect rock salt structures are not expected to predict the properties of real materials.
    Keywords: tin tellurideanharmonicitymaximum entropy methoddisordersynchrotron X-ray diffraction
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 193
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    An exceptional series of phase transitions in hydrophobic amino acids with linear side chains (2016)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2016-08-10
    Description: The solid-state phase transitions and intermediate structures of S-2-aminobutanoic acid (l-2-aminobutyric acid), S-2-aminopentanoic acid (l-norvaline), S-2-aminohexanoic acid (l-norleucine) and l-methionine between 100 and 470 K, identified by differential scanning calorimetry, have been characterized in a comprehensive single-crystal X-ray diffraction investigation. Unlike other enantiomeric amino acids investigated until now, this group featuring linear side chains displays up to five distinct phases. The multiple transitions between them involve a number of different processes: alteration of the hydrogen-bond pattern, to our knowledge the first example of this observed for an amino acid, sliding of molecular bilayers, seen previously only for racemates and quasiracemates, concerted side-chain rearrangements and abrupt as well as gradual modifications of the side-chain disorder. Ordering of l-norleucine upon cooling even proceeds via an incommensurately modulated structure. l-Methionine has previously been described as being fully ordered at room temperature. An accurate refinement now reveals extensive disorder for both molecules in the asymmetric unit, while two previously unknown phases occur above room temperature.
    Keywords: amino acidsdisorderhydrogen bondingmodulated phasesphase transitionsside-chain stackingpolymorphismmolecular crystals
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 194
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    Cooperative Jahn–Teller effect and the role of strain in the tetragonal-to-cubic phase transition in MgxCu1 − xCr2O4 (2016)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2016-08-17
    Description: Temperature and composition dependences of the I41/amd → Fd\bar 3m phase transition in the MgxCu1 − xCr2O4 spinel solid solution, due to the melting of the cooperative Jahn–Teller distortion, have been studied by means of single-crystal X-ray diffraction. Crystals with x = 0, 0.10, 0.18, 0.43, 0.46, 0.53, 1 were grown by flux decomposition methods. All crystals have been refined in the tetragonal I41/amd space group except for the Mg end-member, which has cubic symmetry. In MgxCu1 − xCr2O4 the progressive substitution of the Jahn–Teller, d9 Cu2+ cation with spherical and closed-shell Mg2+ has a substantial effect on the crystal structure, such that there is a gradual reduction of the splitting of a and c unit-cell parameters and flattening of the tetrahedra. Single-crystal diffraction data collected in situ up to T = 1173 K show that the tetragonal-to-cubic transition temperature decreases with increasing Mg content. The strength of the Cu—Cu interaction is, in effect, modulated by varying the Cu/Mg ratio. Structure refinements of diffraction data collected at different temperatures reveal that heating results in a gradual reduction in the tetrahedron compression, which remains significant until near the transition temperature, however, at which point the distortion of the tetrahedra rapidly vanishes. The spontaneous strain arising in the tetragonal phase is large, amounting to 10% shear strain, et, and ∼ 1% volume strain, Vs, in the copper chromite end-member at room temperature. Observed strain relationships are consistent with pseudoproper ferroelastic behaviour (e_{\rm t}^2 ∝ Vs ∝ q_{\rm JT}^2, where qJT is the order parameter). The I41/amd → Fd\bar 3m phase transition is first order in character for Cu-rich samples and then evolves towards second-order character. Although a third order term is permitted by symmetry in the Landau expansion, this behaviour appears to be more accurately represented by a 246 expansion with a change from negative to positive values of the fourth-order coefficient with progressive dilution of the Jahn–Teller cation.
    Keywords: spinelX-ray diffractionJahn–Teller distortionphase transition
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 195
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    Changes in protein structure at the interface accompanying complex formation (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2015-10-17
    Description: Protein interactions are essential in all biological processes. The changes brought about in the structure when a free component forms a complex with another molecule need to be characterized for a proper understanding of molecular recognition as well as for the successful implementation of docking algorithms. Here, unbound (U) and bound (B) forms of protein structures from the Protein–Protein Interaction Affinity Database are compared in order to enumerate the changes that occur at the interface atoms/residues in terms of the solvent-accessible surface area (ASA), secondary structure, temperature factors (B factors) and disorder-to-order transitions. It is found that the interface atoms optimize contacts with the atoms in the partner protein, which leads to an increase in their ASA in the bound interface in the majority (69%) of the proteins when compared with the unbound interface, and this is independent of the root-mean-square deviation between the U and B forms. Changes in secondary structure during the transition indicate a likely extension of helices and strands at the expense of turns and coils. A reduction in flexibility during complex formation is reflected in the decrease in B factors of the interface residues on going from the U form to the B form. There is, however, no distinction in flexibility between the interface and the surface in the monomeric structure, thereby highlighting the potential problem of using B factors for the prediction of binding sites in the unbound form for docking another protein. 16% of the proteins have missing (disordered) residues in the U form which are observed (ordered) in the B form, mostly with an irregular conformation; the data set also shows differences in the composition of interface and non-interface residues in the disordered polypeptide segments as well as differences in their surface burial.
    Keywords: protein–protein interactionsprotein flexibilitydisorder–order transitionbound and unbound protein formsinterface areacrystallographic temperature factorsecondary structurebioinformaticsmolecular recognition
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 196
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    Are X-rays the key to integrated computational materials engineering? (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2015-10-23
    Keywords: integrated computational materials engineeringnondestructive crystal structure mappingstress tensor measurement
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 197
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    Single-molecule imaging with longer X-ray laser pulses (2015)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2015-10-23
    Description: During the last five years, serial femtosecond crystallography using X-ray laser pulses has been developed into a powerful technique for determining the atomic structures of protein molecules from micrometre- and sub-micrometre-sized crystals. One of the key reasons for this success is the `self-gating' pulse effect, whereby the X-ray laser pulses do not need to outrun all radiation damage processes. Instead, X-ray-induced damage terminates the Bragg diffraction prior to the pulse completing its passage through the sample, as if the Bragg diffraction were generated by a shorter pulse of equal intensity. As a result, serial femtosecond crystallography does not need to be performed with pulses as short as 5–10 fs, but can succeed for pulses 50–100 fs in duration. It is shown here that a similar gating effect applies to single-molecule diffraction with respect to spatially uncorrelated damage processes like ionization and ion diffusion. The effect is clearly seen in calculations of the diffraction contrast, by calculating the diffraction of the average structure separately to the diffraction from statistical fluctuations of the structure due to damage (`damage noise'). The results suggest that sub-nanometre single-molecule imaging with 30–50 fs pulses, like those produced at currently operating facilities, should not yet be ruled out. The theory presented opens up new experimental avenues to measure the impact of damage on single-particle diffraction, which is needed to test damage models and to identify optimal imaging conditions.
    Keywords: coherent diffractive imagingsingle-molecule imagingradiation damage`self-gated' pulsesXFELs
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 198
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    Quantum crystallographic charge density of urea (2016)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2016-06-09
    Description: Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. The results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.
    Keywords: charge densityquantum theoryspherical atom model
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 199
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    Isolation and evolution of labile sulfur allotropes via kinetic encapsulation in interactive porous networks (2016)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2016-06-09
    Description: The isolation and characterization of small sulfur allotropes have long remained unachievable because of their extreme lability. This study reports the first direct observation of disulfur (S2) with X-ray crystallography. Sulfur gas was kinetically trapped and frozen into the pores of two Cu-based porous coordination networks containing interactive iodide sites. Stabilization of S2 was achieved either through physisorption or chemisorption on iodide anions. One of the networks displayed shape selectivity for linear molecules only, therefore S2 was trapped and remained stable within the material at room temperature and higher. In the second network, however, the S2 molecules reacted further to produce bent-S3 species as the temperature was increased. Following the thermal evolution of the S2 species in this network using X-ray diffraction and Raman spectroscopy unveiled the generation of a new reaction intermediate never observed before, the cyclo-trisulfur dication (cyclo-S32+). It is envisaged that kinetic guest trapping in interactive crystalline porous networks will be a promising method to investigate transient chemical species.
    Keywords: sulfurkinetic trappingporous coordination networksX-ray diffractionallotropesmetal–organic frameworksMOFscoordination polymerstransient chemical species
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 200
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    Atomic structure and phason modes of the Sc–Zn icosahedral quasicrystal (2016)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2016-06-15
    Description: The detailed atomic structure of the binary icosahedral (i) ScZn7.33 quasicrystal has been investigated by means of high-resolution synchrotron single-crystal X-ray diffraction and absolute scale measurements of diffuse scattering. The average atomic structure has been solved using the measured Bragg intensity data based on a six-dimensional model that is isostructural to the i-YbCd5.7 one. The structure is described with a quasiperiodic packing of large Tsai-type rhombic triacontahedron clusters and double Friauf polyhedra (DFP), both resulting from a close-packing of a large (Sc) and a small (Zn) atom. The difference in chemical composition between i-ScZn7.33 and i-YbCd5.7 was found to lie in the icosahedron shell and the DFP where in i-ScZn7.33 chemical disorder occurs on the large atom sites, which induces a significant distortion to the structure units. The intensity in reciprocal space displays a substantial amount of diffuse scattering with anisotropic distribution, located around the strong Bragg peaks, that can be fully interpreted as resulting from phason fluctuations, with a ratio of the phason elastic constants K2/K1 = −0.53, i.e. close to a threefold instability limit. This induces a relatively large perpendicular (or phason) Debye–Waller factor, which explains the vanishing of `high-Qperp' reflections.
    Keywords: quasicrystalssuperspace crystallographystructure analysisphasonsX-ray diffuse scattering
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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