Hybrid multiscale method for polymer melts: analysis and simulations
This work provides a multiscale framework for polymer melt flows, but the results are incremental as they primarily demonstrate consistency between scales rather than novel physical insights.
The authors model flow behavior of dense melts of flexible and semiflexible ring polymers near walls using a hybrid multiscale approach, combining molecular dynamics with a Cahn-Hilliard-Navier-Stokes macroscopic model. They replicate phase segregation observed in microscopic simulations by introducing effective attractive forces in the macroscopic model.
We model the flow behaviour of dense melts of flexible and semiflexible ring polymers in the presence of walls using a hybrid multiscale approach. Specifically, we perform molecular dynamics simulations and apply the Irving-Kirkwood formula to determine an averaged stress tensor for a macroscopic model. For the latter, we choose a Cahn-Hilliard-Navier-Stokes system with dynamic and no-slip boundary conditions. We present numerical simulations of the macroscopic flow that are based on a finite element method. In particular, we present detailed proofs of the solvability and the energy stability of our numerical scheme. Phase segregation under flow between flexible and semiflexible rings, as observed in the microscopic simulations, can be replicated in the macroscopic model by introducing effective attractive forces.