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We present a new model of the geomagnetic field spanning the last 20 years and called Kalmag. Deriving from the assimilation of CHAMP and Swarm vector field measurements, it separates the different contributions to the observable field through parameterized prior covariance matrices. To make the inverse problem numerically feasible, it has been sequentialized in time through the combination of a Kalman filter and a smoothing algorithm. The model provides reliable estimates of past, present and future mean fields and associated uncertainties. The version presented here is an update of our IGRF candidates; the amount of assimilated data has been doubled and the considered time window has been extended from [2000.5, 2019.74] to [2000.5, 2020.33].
Initiation of subduction following the impingement of a hot buoyant mantle plume is one of the few scenarios that allow breaking the lithosphere and recycling a stagnant lid without requiring any preexisting weak zones. Here, we investigate factors controlling the number and shape of retreating subducting slabs formed by plume-lithosphere interaction. Using 3-D thermomechanical models we show that the deformation regime, which defines formation of single-slab or multi-slab subduction, depends on several parameters such as age of oceanic lithosphere, thickness of the crust and large-scale lithospheric extension rate. Our model results indicate that on present-day Earth multi-slab plume-induced subduction is initiated only if the oceanic lithosphere is relatively young (<30-40 Myr, but >10 Myr), and the crust has a typical thickness of 8 km. In turn, development of single-slab subduction is facilitated by older lithosphere and pre-imposed extensional stresses. In early Earth, plume-lithosphere interaction could have led to formation of either episodic short-lived circular subduction when the oceanic lithosphere was young or to multi-slab subduction when the lithosphere was old.
It has recently been demonstrated that the interaction of a mantle plume with sufficiently old oceanic lithosphere can initiate subduction. However, the existence of large lithospheric heterogeneities, such as a buoyant plateau, in proximity to a rising plume head may potentially hinder the formation of a new subduction zone. Here, we investigate this scenario by means of 3-D numerical thermomechanical modeling. We explore how plume-lithosphere interaction is affected by lithospheric age, relative location of plume head and plateau border, and the strength of the oceanic crust. Our numerical experiments suggest four different geodynamic regimes: (a) oceanic trench formation, (b) circular oceanic-plateau trench formation, (c) plateau trench formation, and (d) no trench formation. We show that regardless of the age and crustal strength of the oceanic lithosphere, subduction can initiate when the plume head is either below the plateau border or at a distance less than the plume radius from the plateau edge. Crustal heterogeneity facilitates subduction initiation of old oceanic lithosphere. High crustal strength hampers the formation of a new subduction zone when the plume head is located below a young lithosphere containing a thick and strong plateau. We suggest that plume-plateau interaction in the western margin of the Caribbean could have resulted in subduction initiation when the plume head impinged onto the oceanic lithosphere close to the border between plateau and oceanic crust.
The formation of the supercontinent Pangaea during the Permo-Triassic gave rise to an extreme monsoonal climate (often termed 'mega-monsoon') that has been documented by numerous palaeo-records. However, considerable debate exists about the role of orbital forcing in causing humid intervals in an otherwise arid climate. To shed new light on the forcing of monsoonal variability in subtropical Pangaea, this study focuses on sediment facies and colour variability of playa and alluvial fan deposits in an outcrop from the late Carnian (ca 225 Ma) in the southern Germanic Basin, south-western Germany. The sediments were deposited against a background of increasingly arid conditions following the humid Carnian Pluvial Event (ca 234 to 232 Ma). The ca 2 center dot 4 Myr long sedimentary succession studied shows a tripartite long-term evolution, starting with a distal mud-flat facies deposited under arid conditions. This phase was followed by a highly variable playa-lake environment that documents more humid conditions and finally a regression of the playa-lake due to a return of arid conditions. The red-green (a*) and lightness (L*) records show that this long-term variability was overprinted by alternating wet/dry cycles driven by orbital precession and ca 405 kyr eccentricity, without significant influence of obliquity. The absence of obliquity in this record indicates that high-latitude forcing played only a minor role in the southern Germanic Basin during the late Carnian. This is different from the subsequent Norian when high-latitude signals became more pronounced, potentially related to the northward drift of the Germanic Basin. The recurring pattern of pluvial events during the late Triassic demonstrates that orbital forcing, in particular eccentricity, stimulated the occurrence and intensity of wet phases. It also highlights the possibility that the Carnian Pluvial Event, although most likely triggered by enhanced volcanic activity, may also have been modified by an orbital stimulus.
Effects of social and individual school self-concepts on school engagement during adolescence
(2020)
While school self-concept is an important facilitator of a student's school engagement, previous studies rarely investigated whether it may also explain the change in students' school engagement during secondary school. Moreover, as social relations play an increasingly important role in adolescence, the current research distinguishes between the social and individual school self-concepts of a student. Whereas individual school self-concept uses the perception of a student's own ability in the past in order to estimate perceived current ability, social school self-concept refers to the comparison of a student's own perceived current ability with the current perceived abilities of others. We examined the role of students' individual and social school self-concepts in the development of behavioral and emotional school engagement during the period from grade 8 to grade 9. The sample consisted of 1088 German adolescents at the first measurement time (M-age = 13.70, SD = 0.53; 53.9% girls). The findings suggested a significant decline in both emotional and behavioral school engagement over the span of 1.5 years. In addition, social-but not individual-school self-concept was associated with the change in both dimensions of school engagement over time, such as it may intensify a student's decline in school engagement levels. This might be due to the fact that students with a high social school self-concept tend to increasingly emphasize competition and comparison and strive for high grades, which lowers students' school participation and identification in the long term.
Special issue
(2020)
The structure, formation and dynamics of both animate and inanimate matter on the nanoscale are a highly interdisciplinary field of rapidly emerging research engaging a broad community encompassing experimentalists, theorists, and technologists. It is relevant for a large variety of molecular and nanosystems of different origin and composition and concerns numerous phenomena originating from physics, chemistry, biology, or materials science. This Topical Issue presents a collection of original research papers devoted to different aspects of structure and dynamics on the nanoscale. Some of the contributions discuss specific applications of the research results in several modern technologies and in next generation medicine. Most of the works of this topical issue were reported at the Fifth International Conference on Dynamics of Systems on the Nanoscale (DySoN) - the premier forum for the presentation of cutting-edge research in this field that was held in Potsdam, Germany in October of 2018.
Thirteen N-butylpyridinium salts, including three monometallic [C4Py](2)[MCl4], nine bimetallic [C4Py](2)[(M1-xMxCl4)-M-a-Cl-b] and one trimetallic compound [C4Py](2)[(M1-y-zMyMz (c) Cl4)-M-a-M-b] (M=Co, Cu, Mn; x=0.25, 0.50 or 0.75 and y=z=0.33), were synthesized and their structure and thermal and electrochemical properties were studied. All compounds are ionic liquids (ILs) with melting points between 69 and 93 degrees C. X-ray diffraction proves that all ILs are isostructural. The conductivity at room temperature is between 10(-4) and 10(-8) S cm(-1). Some Cu-based ILs reach conductivities of 10(-2) S cm(-1), which is, however, probably due to IL dec. This correlates with the optical bandgap measurements indicating the formation of large bandgap semiconductors. At elevated temperatures approaching the melting points, the conductivities reach up to 1.47x10(-1) S cm(-1) at 70 degrees C. The electrochemical stability windows of the ILs are between 2.5 and 3.0 V.
Polyester-based shape-memory polymer actuators are multifunctional materials providing reversible macroscopic shape shifts as well as hydrolytic degradability. Here, the function-function interdependencies (between shape shifts and degradation behaviour) will determine actuation performance and its life time. In this work, glycolide units were incorporated in poly(epsilon-caprolactone) based actuator materials in order to achieve an accelerated hydrolytic degradation and to explore the function-function relationship. Three different oligo[(epsilon-caprolactone)-co-glycolide] copolymers (OCGs) with similar molecular weights (10.5 +/- 0.5 kg center dot mol(-1)) including a glycolide content of 8, 16, and 26 mol% (ratio 1:1:1 wt%) terminated with methacrylated moieties were crosslinked. The obtained actuators provided a broad melting transition in the range from 27 to 44 degrees C. The hydrolytic degradation of programmed OCG actuators (200% of elongation) resulted in a reduction of sample mass to 51 wt% within 21 days at pH = 7.4 and 40 degrees C. Degradation results in a decrease of T-m associated to the actuating units and increasing T-m associated to the skeleton forming units. The actuation capability decreased almost linear as function of time. After 11 days of hydrolytic degradation the shape-memory functionality was lost. Accordingly, a fast degradation behaviour as required, e.g., for actuator materials intended as implant material can be realized.
We consider rough metrics on smooth manifolds and corresponding Laplacians induced by such metrics. We demonstrate that globally continuous heat kernels exist and are Holder continuous locally in space and time. This is done via local parabolic Harnack estimates for weak solutions of operators in divergence form with bounded measurable coefficients in weighted Sobolev spaces.
Coarse-grained molecular model for the Glycosylphosphatidylinositol anchor with and without protein
(2020)
Glycosylphosphatidylinositol (GPI) anchors are a unique class of complex glycolipids that anchor a great variety of proteins to the extracellular leaflet of plasma membranes of eukaryotic cells. These anchors can exist either with or without an attached protein called GPI-anchored protein (GPI-AP) both in vitro and in vivo. Although GPIs are known to participate in a broad range of cellular functions, it is to a large extent unknown how these are related to GPI structure and composition. Their conformational flexibility and microheterogeneity make it difficult to study them experimentally. Simplified atomistic models are amenable to all-atom computer simulations in small lipid bilayer patches but not suitable for studying their partitioning and trafficking in complex and heterogeneous membranes. Here, we present a coarse-grained model of the GPI anchor constructed with a modified version of the MARTINI force field that is suited for modeling carbohydrates, proteins, and lipids in an aqueous environment using MARTINI's polarizable water. The nonbonded interactions for sugars were reparametrized by calculating their partitioning free energies between polar and apolar phases. In addition, sugar-sugar interactions were optimized by adjusting the second virial coefficients of osmotic pressures for solutions of glucose, sucrose, and trehalose to match with experimental data. With respect to the conformational dynamics of GPI-anchored green fluorescent protein, the accessible time scales are now at least an order of magnitude larger than for the all-atom system. This is particularly important for fine-tuning the mutual interactions of lipids, carbohydrates, and amino acids when comparing to experimental results. We discuss the prospective use of the coarse-grained GPI model for studying protein-sorting and trafficking in membrane models.
Background Recent shoulder injury prevention programs have utilized resistance exercises combined with different forms of instability, with the goal of eliciting functional adaptations and thereby reducing the risk of injury. However, it is still unknown how an unstable weight mass (UWM) affects the muscular activity of the shoulder stabilizers. Aim of the study was to assess neuromuscular activity of dynamic shoulder stabilizers under four conditions of stable and UWM during three shoulder exercises. It was hypothesized that a combined condition of weight with UWM would elicit greater activation due to the increased stabilization demand. Methods Sixteen participants (7 m/9 f) were included in this cross-sectional study and prepared with an EMG-setup for the: Mm. upper/lower trapezius (U.TA/L.TA), lateral deltoid (DE), latissimus dorsi (LD), serratus anterior (SA) and pectoralis major (PE). A maximal voluntary isometric contraction test (MVIC; 5 s.) was performed on an isokinetic dynamometer. Next, internal/external rotation (In/Ex), abduction/adduction (Ab/Ad) and diagonal flexion/extension (F/E) exercises (5 reps.) were performed with four custom-made-pipes representing different exercise conditions. First, the empty-pipe (P; 0.5 kg) and then, randomly ordered, water-filled-pipe (PW; 1 kg), weight-pipe (PG; 4.5 kg) and weight + water-filled-pipe (PWG; 4.5 kg), while EMG was recorded. Raw root-mean-square values (RMS) were normalized to MVIC (%MVIC). Differences between conditions for RMS%MVIC, scapular stabilizer (SR: U.TA/L.TA; U.TA/SA) and contraction (CR: concentric/eccentric) ratios were analyzed (paired t-test; p <= 0.05; Bonferroni adjusted alpha = 0.008). Results PWG showed significantly greater muscle activity for all exercises and all muscles except for PE compared to P and PW. Condition PG elicited muscular activity comparable to PWG (p > 0.008) with significantly lower activation of L.TA and SA in the In/Ex rotation. The SR ratio was significantly higher in PWG compared to P and PW. No significant differences were found for the CR ratio in all exercises and for all muscles. Conclusion Higher weight generated greater muscle activation whereas an UWM raised the neuromuscular activity, increasing the stabilization demands. Especially in the In/Ex rotation, an UWM increased the RMS%MVIC and SR ratio. This might improve training effects in shoulder prevention and rehabilitation programs.
Bank filtration is considered to improve water quality through microbially mediated degradation of pollutants and is suitable for waterworks to increase their production. In particular, aquifer temperatures and oxygen supply have a great impact on many microbial processes. To investigate the temporal and spatial behavior of selected organic micropollutants during bank filtration in dependence of relevant biogeochemical conditions, we have set up a 2D reactive transport model using MODFLOW and PHT3D under the user interface ORTI3D. The considered 160-m-long transect ranges from the surface water to a groundwater extraction well of the adjacent waterworks. For this purpose, water levels, temperatures, and chemical parameters were regularly measured in the surface water and groundwater observation wells over one and a half years. To simulate the effect of seasonal temperature variations on microbial mediated degradation, we applied an empirical temperature factor, which yields a strong reduction of the degradation rate at groundwater temperatures below 11 degrees C. Except for acesulfame, the considered organic micropollutants are substantially degraded along their subsurface flow paths with maximum degradation rates in the range of 10(-6) mol L-1 s(-1). Preferential biodegradation of phenazone, diclofenac, and valsartan was found under oxic conditions, whereas carbamazepine and sulfamethoxazole were degraded under anoxic conditions. This study highlights the influence of seasonal variations in oxygen supply and temperature on the fate of organic micropollutants in surface water infiltrating into an aquifer.
In recent years, the increased interest in application areas such as social networks has resulted in a rising popularity of graph-based approaches for storing and processing large amounts of interconnected data. To extract useful information from the growing network structures, efficient querying techniques are required.
In this paper, we propose an approach for graph pattern matching that allows a uniform handling of arbitrary constraints over the query vertices. Our technique builds on a previously introduced matching algorithm, which takes concrete host graph information into account to dynamically adapt the employed search plan during query execution. The dynamic algorithm is combined with an existing static approach for search plan generation, resulting in a hybrid technique which we further extend by a more sophisticated handling of filtering effects caused by constraint checks. We evaluate the presented concepts empirically based on an implementation for our graph pattern matching tool, the Story Diagram Interpreter, with queries and data provided by the LDBC Social Network Benchmark. Our results suggest that the hybrid technique may improve search efficiency in several cases, and rarely reduces efficiency.
Consensify
(2020)
A standard practise in palaeogenome analysis is the conversion of mapped short read data into pseudohaploid sequences, frequently by selecting a single high-quality nucleotide at random from the stack of mapped reads. This controls for biases due to differential sequencing coverage, but it does not control for differential rates and types of sequencing error, which are frequently large and variable in datasets obtained from ancient samples. These errors have the potential to distort phylogenetic and population clustering analyses, and to mislead tests of admixture using D statistics. We introduce Consensify, a method for generating pseudohaploid sequences, which controls for biases resulting from differential sequencing coverage while greatly reducing error rates. The error correction is derived directly from the data itself, without the requirement for additional genomic resources or simplifying assumptions such as contemporaneous sampling. For phylogenetic and population clustering analysis, we find that Consensify is less affected by artefacts than methods based on single read sampling. For D statistics, Consensify is more resistant to false positives and appears to be less affected by biases resulting from different laboratory protocols than other frequently used methods. Although Consensify is developed with palaeogenomic data in mind, it is applicable for any low to medium coverage short read datasets. We predict that Consensify will be a useful tool for future studies of palaeogenomes.
Homotherium was a genus of large-bodied scimitar-toothed cats, morphologically distinct from any extant felid species, that went extinct at the end of the Pleistocene [1-4]. They possessed large, saber-form serrated canine teeth, powerful forelimbs, a sloping back, and an enlarged optic bulb, all of which were key characteristics for predation on Pleistocene megafauna [5]. Previous mitochondrial DNA phylogenies suggested that it was a highly divergent sister lineage to all extant cat species [6-8]. However, mitochondrial phylogenies can be misled by hybridization [9], incomplete lineage sorting (ILS), or sex-biased dispersal patterns [10], which might be especially relevant for Homotherium since widespread mito-nuclear discrepancies have been uncovered in modern cats [10]. To examine the evolutionary history of Homotherium, we generated a -7x nuclear genome and a similar to 38x exome from H. latidens using shotgun and target-capture sequencing approaches. Phylogenetic analyses reveal Homotherium as highly divergent (similar to 22.5 Ma) from living cat species, with no detectable signs of gene flow. Comparative genomic analyses found signatures of positive selection in several genes, including those involved in vision, cognitive function, and energy consumption, putatively consistent with diurnal activity, well-developed social behavior, and cursorial hunting [5]. Finally, we uncover relatively high levels of genetic diversity, suggesting that Homotherium may have been more abundant than the limited fossil record suggests [3, 4, 11-14]. Our findings complement and extend previous inferences from both the fossil record and initial molecular studies, enhancing our understanding of the evolution and ecology of this remarkable lineage.
An effective strategy for combining variance- and distribution-based global sensitivity analysis
(2020)
We present a new strategy for performing global sensitivity analysis capable to estimate main and interaction effects from a generic sampling design. The new strategy is based on a meaningful combination of varianceand distribution-based approaches. The strategy is tested on four analytic functions and on a hydrological model. Results show that the analysis is consistent with the state-of-the-art Saltelli/Jansen formula but to better quantify the interaction effect between the input factors when the output distribution is skewed. Moreover, the estimation of the sensitivity indices is much more robust requiring a smaller number of simulations runs. Specific settings and alternative methods that can be integrated in the new strategy are also discussed. Overall, the strategy is considered as a new simple and effective tool for performing global sensitivity analysis that can be easily integrated in any environmental modelling framework.
Geopolitical shifts and the changing significance of borders in the EU's neighbourhood are usually understood as a matter of international power politics. Factors that accompany geopolitical impact on borders, such as media coverage of geopolitical change, often appear as secondary or irrelevant. However the recent Ukraine conflict revealed the contrary as pro-EU attitudes were strongly supported by 'western' media. Therefore this paper seeks to clarify the role of news media in creating perspectives and attitudes on geopolitical shifts and the significance of European borders. Empirical evidence on the coverage of the evolving Ukraine crisis by German news sources portrays the media as promoters of biased framings and imaginaries which suggest that the EU be a potential conflict party in the newly evolving geostrategic confrontation in its eastern neighbourhood. The findings indicate that during critical periods of the Ukraine crisis media reports combined rising euphoria about Europe and 'the West', as defenders of the 'good cause', with excessive moral polarising and the discursive normalisation of a rhetoric of escalation. Imaginaries of a bipolar world (The West against Russia) and a new Cold War prepared the ground for a new understanding of European borders and neighbourhood relations as being manipulable at will.
Lanthanide resonance energy transfer (LRET) was used to investigate the motion of dopant ions during the synthesis of core-shell-shell-nanocrystals (NCs) that are frequently used as frequency upconversion materials. Reaction conditions (temperature, solvent) as well as lattice composition and precursors were adapted from a typical hydrothermal synthesis approach used to obtain upconversion nanoparticles (UCNPs). Instead of adding the lanthanide ions Yb3+/Er3+ as the sensitizer/activator couple, Eu3+/Nd3+ as the donor/acceptor were added as the LRET pair to the outer shell (Eu-3) and the core (Nd-3). By tailoring the thickness of the insulation shell ("middle shell"), the expected distance between the donor and the acceptor was increased beyond 2 R-0, a distance for which no LRET is expected. The successful synthesis of core- shell-shell NCs with different thicknesses of the insulation layer was demonstrated by high-resolution transmission electron microscopy measurement. The incorporation of the Eu3+ ions into the NaYF4 lattice was investigated by high-resolution time-resolved luminescence measurements. Two major Eu3+ species (bulk and surface) were found. This was supported by steady-state as well as time-resolved luminescence data. Based on the luminescence decay kinetics, the intermixing of lanthanides during synthesis of core- shell UCNPs was evaluated. The energy transfer between Eu3+ (donor) and Nd3+ (acceptor) ions was exploited to quantify the motion of the dopant ions. This investigation reveals the migration of Ln(3+) ions between different compatiments in core-shell NCs and affects the concept of using core-shell architectures to increase the efficiency of UCNPs. In order to obtain well-separated core and shell structures with different dopants, alternative concepts are needed.
Bioinspired confinement of upconversion nanoparticles for improved performance in aqueous solution
(2020)
The resonance energy transfer (RET) from NaYF4:Yb,Er upconverting nanoparticles (UNCPs) to a dye (5-carboxytetramethylrhodamine (TAMRA)) was investigated by photoluminescence experiments and microscale thermophoresis (MST). The dye was excited via RET from the UCNPs which was excited in the near-infrared (NIR). The change of the dye diffusion speed (free vs coupled) was investigated by MST. RET shows significant changes in the decay times of the dye as well as of the UCNPs. MST reveals significant changes in the diffusion speed. A unique amphiphilic coating polymer (customized mussel protein (CMP) polymer) for UCNP surface coating was used, which mimics blood protein adsorption and mussel food protein adhesion to transfer the UCNP into the aqueous phase and to allow surface functionalization. The CMP provides very good water dispersibility to the UCNPs and minimizes ligand exchange and subsequent UCNP aging reactions because of the interlinkage of the CMP on the UCNP surface. Moreover, CMP provides N-3-functional groups for dick chemistry-based functionalization demonstrated with the dye 5-carboxytetramethylrhodamine (TAMRA). This establishes the principle coupling scheme for suitable biomarkers such as antibodies. The CMP provides very stable aqueous UCNP dispersions that are storable up to 3 years in a fridge at 5 degrees C without dissolution or coagulation. The outstanding properties of CMP in shielding the UCNP from unwanted solvent effects is reflected in the distinct increase of the photoluminescence decay times after UCNP functionalization. The UCNP-to-TAMRA energy transfer is also spectroscopically investigated at low temperatures (4-200 K), revealing that one of the two green Er(III) emission bands contributes the major part to the energy transfer. The TAMRA fluorescence decay time increases by a factor of 9500 from 2.28 ns up to 22 mu s due to radiationless energy transfer from the UCNP after NIR excitation of the latter. This underlines the unique properties of CMP as a versatile capping ligand for distinctly improving the UCNPs' performance in aqueous solutions, for coupling of biomolecules, and for applications for in vitro and in vivo experiments using UCNPs as optical probes in life science applications.
The P22 tailspike endorhamnosidase confers the high specificity of bacteriophage P22 for some serogroups of Salmonella differing only slightly in their O-antigen polysaccharide. We used several biophysical methods to study the binding and hydrolysis of O-antigen fragments of different lengths by P22 tailspike protein. O-Antigen saccharides of defined length labeled with fluorophors could be purified with higher resolution than previously possible. Small amounts of naturally occurring variations of 0antigen fragments missing the nonreducing terminal galactose could be used to determine the contribution of this part to the free energy of binding to be similar to 7 kJ/mol. We were able to show via several independent lines of evidence that an unproductive binding mode is highly favored in binding over all other possible binding modes leading to hydrolysis. This is true even under circumstances under which the O-antigen fragment is long enough to be cleaved efficiently by the enzyme. The high-affinity unproductive binding mode results in a strong self-competitive inhibition in addition to product inhibition observed for this system. Self-competitive inhibition is observed for all substrates that have a free reducing end rhamnose. Naturally occurring O-antigen, while still attached to the bacterial outer membrane, does not have a free reducing end and therefore does not perform self-competitive inhibition.