@article{MatternvonReppertZeuschneretal.2023, author = {Mattern, Maximilian and von Reppert, Alexander and Zeuschner, Steffen Peer and Herzog, Marc and Pudell, Jan-Etienne and Bargheer, Matias}, title = {Concepts and use cases for picosecond ultrasonics with x-rays}, series = {Photoacoustics}, volume = {31}, journal = {Photoacoustics}, publisher = {Elsevier}, address = {Amsterdam}, issn = {2213-5979}, doi = {10.1016/j.pacs.2023.100503}, pages = {22}, year = {2023}, abstract = {This review discusses picosecond ultrasonics experiments using ultrashort hard x-ray probe pulses to extract the transient strain response of laser-excited nanoscopic structures from Bragg-peak shifts. This method provides direct, layer-specific, and quantitative information on the picosecond strain response for structures down to few-nm thickness. We model the transient strain using the elastic wave equation and express the driving stress using Gruneisen parameters stating that the laser-induced stress is proportional to energy density changes in the microscopic subsystems of the solid, i.e., electrons, phonons and spins. The laser-driven strain response can thus serve as an ultrafast proxy for local energy-density and temperature changes, but we emphasize the importance of the nanoscale morphology for an accurate interpretation due to the Poisson effect. The presented experimental use cases encompass ultrathin and opaque metal-heterostructures, continuous and granular nanolayers as well as negative thermal expansion materials, that each pose a challenge to established all-optical techniques.}, language = {en} } @article{SharmaHainzlZoeller2023, author = {Sharma, Shubham and Hainzl, Sebastian and Z{\"o}ller, Gert}, title = {Seismicity parameters dependence on main shock-induced co-seismic stress}, series = {Geophysical journal international}, volume = {235}, journal = {Geophysical journal international}, number = {1}, publisher = {Oxford Univ. Press}, address = {Oxford}, issn = {0956-540X}, doi = {10.1093/gji/ggad201}, pages = {509 -- 517}, year = {2023}, abstract = {The Gutenberg-Richter (GR) and the Omori-Utsu (OU) law describe the earthquakes' energy release and temporal clustering and are thus of great importance for seismic hazard assessment. Motivated by experimental results, which indicate stress-dependent parameters, we consider a combined global data set of 127 main shock-aftershock sequences and perform a systematic study of the relationship between main shock-induced stress changes and associated seismicity patterns. For this purpose, we calculate space-dependent Coulomb Stress (\& UDelta;CFS) and alternative receiver-independent stress metrics in the surrounding of the main shocks. Our results indicate a clear positive correlation between the GR b-value and the induced stress, contrasting expectations from laboratory experiments and suggesting a crucial role of structural heterogeneity and strength variations. Furthermore, we demonstrate that the aftershock productivity increases nonlinearly with stress, while the OU parameters c and p systematically decrease for increasing stress changes. Our partly unexpected findings can have an important impact on future estimations of the aftershock hazard.}, language = {en} } @article{TeichFuehnerGranacheretal.2023, author = {Teich, Paula and F{\"u}hner, Thea Heidi and Granacher, Urs and Kliegl, Reinhold}, title = {Physical fitness of primary school children differs depending on their timing of school enrollment}, series = {Scientific reports}, volume = {13}, journal = {Scientific reports}, number = {1}, publisher = {Springer Nature}, address = {London}, issn = {2045-2322}, doi = {10.1038/s41598-023-35727-y}, pages = {16}, year = {2023}, abstract = {Previous research has shown that children who were enrolled to school according to the legal key date (i.e., keyage children, between eight and nine years in third grade) exhibited a linear physical fitness development in the ninth year of life. In contrast, children who were enrolled with a delay (i.e., older-than-keyage children [OTK], between nine and ten years in third grade) exhibited a lower physical fitness compared to what would be expected for their age. In these studies, cross-sectional age differences within third grade and timing of school enrollment were confounded. The present study investigated the longitudinal development of keyage and OTK children from third to fifth grade. This design also afforded a comparison of the two groups at the same average chronological age, that is a dissociation of the effects of timing of school enrollment and age. We tested six physical fitness components: cardiorespiratory endurance, coordination, speed, power of lower and upper limbs, and static balance. 1502 children (i.e., 1206 keyage and 296 OTK children) from 35 schools were tested in third, fourth, and fifth grade. Except for cardiorespiratory endurance, both groups developed from third to fourth and from fourth to fifth grade and keyage children outperformed OTK children at the average ages of 9.5 or 10.5 years. For cardiorespiratory endurance, there was no significant gain from fourth to fifth grade and keyage and OTK children did not differ significantly at 10.5 years of age. One reason for a delayed school enrollment could be that a child is (or is perceived as) biologically younger than their chronological age at the school entry examination, implying a negative correlation between chronological and biological age for OTK children. Indeed, a simple reflection of chronological age brought the developmental rate of the chronologically youngest OTK children in line with the developmental rate observed for keyage children, but did not eliminate all differences. The mapping of chronological and biological age of OTK children and other possible reasons for lower physical fitness of OTK children remain a task for future research.}, language = {en} } @article{AdesinaBlockGuenteretal.2023, author = {Adesina, Morenike O. and Block, Inga and G{\"u}nter, Christina and Unuabonah, Emmanuel Iyayi and Taubert, Andreas}, title = {Efficient Removal of Tetracycline and Bisphenol A from Water with a New Hybrid Clay/TiO2 Composite}, series = {ACS Omega}, volume = {8}, journal = {ACS Omega}, number = {24}, publisher = {American Chemical Society}, address = {Washington}, issn = {2470-1343}, doi = {10.1021/acsomega.3c00184}, pages = {21594 -- 21604}, year = {2023}, abstract = {New TiO2 hybrid composites were prepared fromkaolinclay, predried and carbonized biomass, and titanium tetraisopropoxideand explored for tetracycline (TET) and bisphenol A (BPA) removalfrom water. Overall, the removal rate is 84\% for TET and 51\% for BPA.The maximum adsorption capacities (q (m))are 30 and 23 mg/g for TET and BPA, respectively. These capacitiesare far greater than those obtained for unmodified TiO2. Increasing the ionic strength of the solution does not change theadsorption capacity of the adsorbent. pH changes only slightly changeBPA adsorption, while a pH > 7 significantly reduces the adsorptionof TET on the material. The Brouers-Sotolongo fractal modelbest describes the kinetic data for both TET and BPA adsorption, predictingthat the adsorption process occurs via a complex mechanism involvingvarious forces of attraction. Temkin and Freundlich isotherms, whichbest fit the equilibrium adsorption data for TET and BPA, respectively,suggest that adsorption sites are heterogeneous in nature. Overall,the composite materials are much more effective for TET removal fromaqueous solution than for BPA. This phenomenon is assigned to a differencein the TET/adsorbent interactions vs the BPA/adsorbent interactions:the decisive factor appears to be favorable electrostatic interactionsfor TET yielding a more effective TET removal.}, language = {en} } @article{CohenHershcovitchTarazetal.2023, author = {Cohen, Sarel and Hershcovitch, Moshik and Taraz, Martin and Kissig, Otto and Issac, Davis and Wood, Andrew and Waddington, Daniel and Chin, Peter and Friedrich, Tobias}, title = {Improved and optimized drug repurposing for the SARS-CoV-2 pandemic}, series = {PLoS one}, volume = {18}, journal = {PLoS one}, number = {3}, publisher = {PLoS}, address = {San Fransisco}, issn = {1932-6203}, doi = {10.1371/journal.pone.0266572}, pages = {13}, year = {2023}, abstract = {The active global SARS-CoV-2 pandemic caused more than 426 million cases and 5.8 million deaths worldwide. The development of completely new drugs for such a novel disease is a challenging, time intensive process. Despite researchers around the world working on this task, no effective treatments have been developed yet. This emphasizes the importance of drug repurposing, where treatments are found among existing drugs that are meant for different diseases. A common approach to this is based on knowledge graphs, that condense relationships between entities like drugs, diseases and genes. Graph neural networks (GNNs) can then be used for the task at hand by predicting links in such knowledge graphs. Expanding on state-of-the-art GNN research, Doshi et al. recently developed the Dr-COVID model. We further extend their work using additional output interpretation strategies. The best aggregation strategy derives a top-100 ranking of 8,070 candidate drugs, 32 of which are currently being tested in COVID-19-related clinical trials. Moreover, we present an alternative application for the model, the generation of additional candidates based on a given pre-selection of drug candidates using collaborative filtering. In addition, we improved the implementation of the Dr-COVID model by significantly shortening the inference and pre-processing time by exploiting data-parallelism. As drug repurposing is a task that requires high computation and memory resources, we further accelerate the post-processing phase using a new emerging hardware-we propose a new approach to leverage the use of high-capacity Non-Volatile Memory for aggregate drug ranking.}, language = {en} } @article{PranavHultzschMusiienkoetal.2023, author = {Pranav, Manasi and Hultzsch, Thomas and Musiienko, Artem and Sun, Bowen and Shukla, Atul and Jaiser, Frank and Shoaee, Safa and Neher, Dieter}, title = {Anticorrelated photoluminescence and free charge generation proves field-assisted exciton dissociation in low-offset PM6:Y5 organic solar cells}, series = {APL materials : high impact open access journal in functional materials science}, volume = {11}, journal = {APL materials : high impact open access journal in functional materials science}, number = {6}, publisher = {AIP Publishing}, address = {Melville}, issn = {2166-532X}, doi = {10.1063/5.0151580}, pages = {8}, year = {2023}, abstract = {Understanding the origin of inefficient photocurrent generation in organic solar cells with low energy offset remains key to realizing high-performance donor-acceptor systems. Here, we probe the origin of field-dependent free-charge generation and photoluminescence in wnon-fullereneacceptor (NFA)-based organic solar cells using the polymer PM6 and the NFA Y5-a non-halogenated sibling to Y6, with a smaller energetic offset to PM6. By performing time-delayed collection field (TDCF) measurements on a variety of samples with different electron transport layers and active layer thickness, we show that the fill factor and photocurrent are limited by field-dependent free charge generation in the bulk of the blend. We also introduce a new method of TDCF called m-TDCF to prove the absence of artifacts from non-geminate recombination of photogenerated and dark charge carriers near the electrodes. We then correlate free charge generation with steady-state photoluminescence intensity and find perfect anticorrelation between these two properties. Through this, we conclude that photocurrent generation in this low-offset system is entirely controlled by the field-dependent dissociation of local excitons into charge-transfer states. (c) 2023 Author(s).}, language = {en} } @article{StoltnowWeisKorges2023, author = {Stoltnow, Malte and Weis, Philipp and Korges, Maximilian}, title = {Hydrological controls on base metal precipitation and zoning at the porphyry-epithermal transition constrained by numerical modeling}, series = {Scientific reports}, volume = {13}, journal = {Scientific reports}, number = {1}, publisher = {Springer Nature}, address = {London}, issn = {2045-2322}, doi = {10.1038/s41598-023-30572-5}, pages = {15}, year = {2023}, abstract = {Ore precipitation in porphyry copper systems is generally characterized by metal zoning (Cu-Mo to Zn-Pb-Ag), which is suggested to be variably related to solubility decreases during fluid cooling, fluid-rock interactions, partitioning during fluid phase separation and mixing with external fluids. Here, we present new advances of a numerical process model by considering published constraints on the temperature- and salinity-dependent solubility of Cu, Pb and Zn in the ore fluid. We quantitatively investigate the roles of vapor-brine separation, halite saturation, initial metal contents, fluid mixing and remobilization as first-order controls of the physical hydrology on ore formation. The results show that the magmatic vapor and brine phases ascend with different residence times but as miscible fluid mixtures, with salinity increases generating metal-undersaturated bulk fluids. The release rates of magmatic fluids affect the location of the thermohaline fronts, leading to contrasting mechanisms for ore precipitation: higher rates result in halite saturation without significant metal zoning, lower rates produce zoned ore shells due to mixing with meteoric water. Varying metal contents can affect the order of the final metal precipitation sequence. Redissolution of precipitated metals results in zoned ore shell patterns in more peripheral locations and also decouples halite saturation from ore precipitation.}, language = {en} } @article{HijaziFreitagLandwehr2023, author = {Hijazi, Saddam and Freitag, Melina A. and Landwehr, Niels}, title = {POD-Galerkin reduced order models and physics-informed neural networks for solving inverse problems for the Navier-Stokes equations}, series = {Advanced modeling and simulation in engineering sciences : AMSES}, volume = {10}, journal = {Advanced modeling and simulation in engineering sciences : AMSES}, number = {1}, publisher = {SpringerOpen}, address = {Berlin}, issn = {2213-7467}, doi = {10.1186/s40323-023-00242-2}, pages = {38}, year = {2023}, abstract = {We present a Reduced Order Model (ROM) which exploits recent developments in Physics Informed Neural Networks (PINNs) for solving inverse problems for the Navier-Stokes equations (NSE). In the proposed approach, the presence of simulated data for the fluid dynamics fields is assumed. A POD-Galerkin ROM is then constructed by applying POD on the snapshots matrices of the fluid fields and performing a Galerkin projection of the NSE (or the modified equations in case of turbulence modeling) onto the POD reduced basis. A POD-Galerkin PINN ROM is then derived by introducing deep neural networks which approximate the reduced outputs with the input being time and/or parameters of the model. The neural networks incorporate the physical equations (the POD-Galerkin reduced equations) into their structure as part of the loss function. Using this approach, the reduced model is able to approximate unknown parameters such as physical constants or the boundary conditions. A demonstration of the applicability of the proposed ROM is illustrated by three cases which are the steady flow around a backward step, the flow around a circular cylinder and the unsteady turbulent flow around a surface mounted cubic obstacle.}, language = {en} } @article{ApriyantoCompartFettke2023, author = {Apriyanto, Ardha and Compart, Julia and Fettke, J{\"o}rg}, title = {Transcriptomic analysis of mesocarp tissue during fruit development of the oil palm revealed specific isozymes related to starch metabolism that control oil yield}, series = {Frontiers in plant science}, volume = {14}, journal = {Frontiers in plant science}, publisher = {Frontiers Media}, address = {Lausanne}, issn = {1664-462X}, doi = {10.3389/fpls.2023.1220237}, pages = {13}, year = {2023}, abstract = {The oil palm (Elaeis guineensis Jacq.) produces a large amount of oil from the fruit. However, increasing the oil production in this fruit is still challenging. A recent study has shown that starch metabolism is essential for oil synthesis in fruit-producing species. Therefore, the transcriptomic analysis by RNA-seq was performed to observe gene expression alteration related to starch metabolism genes throughout the maturity stages of oil palm fruit with different oil yields. Gene expression profiles were examined with three different oil yields group (low, medium, and high) at six fruit development phases (4, 8, 12, 16, 20, and 22 weeks after pollination). We successfully identified and analyzed differentially expressed genes in oil palm mesocarps during development. The results showed that the transcriptome profile for each developmental phase was unique. Sucrose flux to the mesocarp tissue, rapid starch turnover, and high glycolytic activity have been identified as critical factors for oil production in oil palms. For starch metabolism and the glycolytic pathway, we identified specific gene expressions of enzyme isoforms (isozymes) that correlated with oil production, which may determine the oil content. This study provides valuable information for creating new high-oil-yielding palm varieties via breeding programs or genome editing approaches.}, language = {en} } @article{WarschburgerGmeinerBondueetal.2023, author = {Warschburger, Petra and Gmeiner, Michaela Silvia and Bond{\"u}, Rebecca and Klein, Alexandra-Maria and Busching, Robert and Elsner, Birgit}, title = {Self-regulation as a resource for coping with developmental challenges during middle childhood and adolescence}, series = {BMC Psychology}, volume = {11}, journal = {BMC Psychology}, number = {1}, publisher = {Springer Nature}, address = {London}, issn = {2050-7283}, doi = {10.1186/s40359-023-01140-3}, pages = {21}, year = {2023}, abstract = {Background Self-regulation (SR) as the ability to regulate one's own physical state, emotions, cognitions, and behavior, is considered to play a pivotal role in the concurrent and subsequent mental and physical health of an individual. Although SR skills encompass numerous sub-facets, previous research has often focused on only one or a few of these sub-facets, and only rarely on adolescence. Therefore, little is known about the development of the sub-facets, their interplay, and their specific contributions to future developmental outcomes, particularly in adolescence. To fill these research gaps, this study aims to prospectively examine (1) the development of SR and (2) their influence on adolescent-specific developmental outcomes in a large community sample. Methods/design Based on previously collected data from the Potsdam Intrapersonal Developmental Risk (PIER) study with three measurement points, the present prospective, longitudinal study aims to add a fourth measurement point (PIERYOUTH). We aim to retain at least 1074 participants now between 16 and 23 years of the initially 1657 participants (6-11 years of age at the first measurement point in 2012/2013; 52.2\% female). The study will continue to follow a multi-method (questionnaires, physiological assessments, performance-based computer tasks), multi-facet (assessing various domains of SR), and multi-rater (self-, parent-, and teacher-report) approach. In addition, a broad range of adolescent-specific developmental outcomes is considered. In doing so, we will cover the development of SR and relevant outcomes over the period of 10 years. In addition, we intend to conduct a fifth measurement point (given prolonged funding) to investigate development up to young adulthood. Discussion With its broad and multimethodological approach, PIERYOUTH aims to contribute to a deeper understanding of the development and role of various SR sub-facets from middle childhood to adolescence. The large sample size and low drop-out rates in the first three measurements points form a sound database for our present prospective research.Trial registration German Clinical Trials Register, registration number DRKS00030847.}, language = {en} }