Titlebook: High Performance Computing in Science and Engineering ‘21; Transactions of the Wolfgang E. Nagel,Dietmar H. Kröner,Michael M. Res Conferen

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Molecular dynamics simulation of selective laser meltingtion into the subject, modifications to basic molecular dynamics simulation code are described which are required to simulate the annealing process. Although the sample sizes studied in this report are already impressively large, scaling of system parameters are required to connect simulation and ex

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Dynamical properties of the Si(553)-Au nanowire systemized phonon modes is predicted. As a general rule, low-energy modes are associated to vibrations within the Au chain, while high-energy modes are mostly localized at the Si step edge. The presence of model specific displacement patterns allows to identify the structural models compatible with the me

PACT

Reactivity of organic molecules on semiconductor surfaces revealed by density functional theory. For pyrazine on Ge(001), a benzylazide on Si(001) and a cyclooctyne derivate on Si(001) adsorption modes and possible reaction paths are presented. The charge transfer effect between the inorganic and organic interface is presented with the example of corroles on Ag(111). Approaches towards more r

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Electro-catalysis for H2O oxidation into chemical fuels. Doing so requires the protons and electrons supplied by the oxygen evolution reaction. The reaction steps constituting the oxygen evolution reaction are assumed to result in an electrochemical mechanism qualitatively distinct from the purely chemical ones familiar from thermal

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Analysis of the hot gas ingress into the wheel space of an axial turbine stageformance, but results in new challenges for the cooling of the turbine material. To avoid hot gas ingress from the main annulus flow into the wheel space between the stator and the rotor disks, which can lead to machine failure, cooling air from the turbine’s secondary air system is used to seal the

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