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In part A5 of the research graduate college 2462 (PintPFS) different fluid dynamics in amorphous and hierarchical carbon structures are investigated. Different computer simulation approaches are used to model the dynamics on a scale level of molecular range. The first part of the project focuses on the development of models and the associated force fields for the description of particle interactions. The requirements for these systems result from a physical representation of the systems as accurate as possible and, in certain cases, the properties of interest. The systems for modeling molecular dynamics comprise atoms in up to six-digit ranges. Potentially needed parameters, which are necessary for an exact description of these systems by force fields, will be calculated from quantum mechanical calculations of smaller systems.
Using the developed models, various structures will be examined for their general properties such as porosity, structure and strength. In addition, phenomena that occur due to the infiltration of different fluids into these structures are described and analyzed. These include effects due to capillarity, charge induction, surface adsorption and functionalization. The simulation approaches always take place in relation to real experiments from other parts of the PintPFS or general research publications and is compared with results from these. After evaluation they allow a better understanding of both approaches.