Reduced-order hybrid multiscale method combining the molecular dynamics and the discontinuous-galerkin method
Nehzat Emamy, Mária Lukáčová-Medviďová, S. Stalter, Peter Virnau, Leonid Yelash · UPCommons institutional repository (Universitat Politècnica de Catalunya) · 2017
We present a new reduced-order hybrid multiscale method to simulate com- plex fluids. continuum and molecular descriptions. We follow the framework of the heterogeneous multi-scale method (HMM) that makes use of the scale separation into macro- and micro-levels. On the macro-level, the governing equations of the incompressible flow are the continuity and momentum equations. The equations are solved using a high-order accurate discontinuous Galerkin Finite Element Method (dG) and implemented in the BoSSS code. The missing information on the macro-level is represented by the unknown stress tensor evaluated by means of the molecular dynam- ics (MD) simulations on the micro-level. We shear the microscopic system by applying Lees-Edwards boundary conditions and either an isokinetic or Lowe-Andersen thermostat. The data obtained from the MD simulations underlie large stochastic errors that can be controlled by means of the least-square approximation. In order to reduce a large number of computationally expensive MD runs, we apply the reduced order approach. Nume al experiments confirm the robustness of our newly developed hybrid MD-dG method.