Hybrid multiscale simulation approaches for micro- and nanoflows

A spatially adaptive Lattice Boltzmann scheme is incorporated into the Peano framework. The software is validated in benchmark computations and applied to micro- and nanoflow scenarios such as rarefied gas flows in microreactors or particle transport in nanopores. For the latter, an adaptive mesh refinement technique is established which allows for the dynamic spatial refinement of particular flow regions. Besides, a new hybrid Lattice Boltzmann–Navier-Stokes method is developed and applied to particle transport scenarios. In order to go beyond the statistical scale, a coupling tool for massively parallel molecular dynamics–Lattice Boltzmann simulations is presented. Based on the analysis of existing coupling schemes, it encapsulates all coupling steps in different modules; this reduces the efforts in setting up new coupling schemes to the exchange of one or several available module implementations. The capabilities of the tool are demonstrated in different molecular dynamics–Lattice Boltzmann scenarios.