The Capriccio method as a novel technique to couple MD and FE simulations of polymers


Sebastian Pfaller
Lehrstuhl für Technische Mechanik, FAU

Wednesday, 14.12.2016, 17:00
WW8, Raum 2.018, Dr.-Mack-Str. 77, Fürth

Particle-based simulation methods like molecular dynamics (MD) take into account the specific atomistic structure of matter. However, from an engineering point of view, the length and time scales of such descriptions are much too small: due to the huge number of particles to be considered, an application to typical engineering problems is computationally demanding and often even prohibitive.
The Capriccio method has been developed to overcome this and is the result of a close collaboration between the Theoretical Physical Chemistry group at the Darmstadt Technical University and the Chair of Applied Mechanics at FAU. This new technique confines the particle resolution at finite temperature to a specific region of interest and embeds it into a continuum-based domain treated by the finite element method (FEM). Both descriptions overlap in a so-called bridging domain, where anchor points as auxiliary particles exchange information by means of displacements and forces. Within a staggered solution scheme, the coupled system achieves equilibrium after a sufficient number of iteration steps.
The work to be presented has been part of the European project “NanoModel” and of the DFG-priority programme 1369 “Polymer-Solid Contacts: Interfaces and Interphases”.