SKM 2023 – wissenschaftliches Programm
DY 23.2: Vortrag
Dienstag, 28. März 2023, 14:15–14:30, ZEU 250
Coupling of a particle-based solver to a fluctuating hydrodynamic reservoir through an adaptive resolution simulation approach — •Abbas Gholami2, Rupert Klein1, and Luigi Delle Site1 — 1Freie Universität Berlin, Berlin, Germany — 2Max Planck Institute for Polymer Research, Mainz, Germany
Adaptive Resolution Simulation (AdResS) is a multi-resolution approach for coupling different particle-based regions. In AdResS, a fully atomistic subregion (open system) is in contact with reservoirs of non-interacting particles through a small buffer region. In this approach, a thermostat and an external (thermodynamic) force are applied in the reservoir and buffer regions to ensure the same behaviour as the reference simulation. Coupling a particle-based domain with a continuum reservoir will significantly reduce computational costs while preserving satisfactory precision in different regions.
This work uses a novel algorithm to couple the AdResS particle-based simulator to a Navier-Stokes Landau-Lifshitz solver. The coupling algorithm suggests that the proper thermodynamic force for the AdResS simulation will be interpolated among a set of pre-calculated thermodynamic forces based on the resulting continuum state at the interface region. On the other hand, to pass the information from the particle side to the continuum reservoir, the result of the AdResS simulation will apply to the corresponding continuum cells with proper interface values. The accuracy of this coupling algorithm is demonstrated through various numerical scenarios with different initial conditions.