Titlebook: High Performance Computing in Science and Engineering ‘22; Transactions of the Wolfgang E. Nagel,Dietmar H. Kröner,Michael M. Res Conferen

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Simulating Binary Neutron Star Mergersated a new era of multi-messenger astronomy. Due to the strong gravitational fields present in the last stages of the compact binary coalescence, one has to solve Einstein’s field equations for a comprehensive study. For this reason, numerical-relativity simulations are an essential tool to correctl

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Microphysical Aspects of Binary Neutron Star Mergersrent aspects of these systems, namely the formation of quark matter in neutron star mergers, the determination of the limiting mass to prompt black hole formation and the dynamics of charged particles that occur in magnetised plasmas such as formed around black holes in these events. We also give a

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INTRHYGUE: Simulations of Hyperbolic Binary Black-Hole Mergersghly eccentric binary black hole mergers. Accurate templates for this class of mergers are missing although recent LIGO-Virgo observations point to their the possible astrophysical existance. Detections of these black hole mergers will be possible with future ground- and space-based experiments prov

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Molecular Dynamics Simulations of the Structure of Lipid-Based NanomaterialssiRNA gene silencing, mRNA vaccines (as those for COVID-19). When the active substances to be delivered are nucleic acids, which are negatively charged in water, the lipid formulation includes typically a ionizable cationic lipid which is believed to interact with the nucleic acid and help protect i

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Bulk Features of the Quark Gluon Plasma at Finite Densityhromodynamics (QCD). Knowledge of these quantities is a prerequisite for the successful interpretation of data from heavy ion collision experiments, and for the assessment of various effective models of quark matter. In this project we calculate the QCD equation of state at finite density in a novel

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Organic Functionalization on Solid Surfacesy. The adsorption modes and possible reaction paths for the adsorption of a prototype nonalternant aromatic compound azulene on Si(001) are presented. The concept of molecular building block has been addressed with the example of adsorption of cyclooctyne derivative on Si(001). The idea of area-sele

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Polaron Formation Dynamics in Lithium Niobate from Massively Parallel , Simulationsn lithium niobate is studied by ab-initio molecular dynamics. The calculations show a broad scatter of polaron formation times. Rising temperature increases the share of trajectories with long formation times, which leads to an overall increase of the average formation time with temperature. However