Projektnummer

0053257

Zusammenfassung

The macroscopic functionality of soft (bio-)materials is often triggered by quantum mechanical events which are highly local in space and time. In order to arrive at the resulting macroscopically observable phenomena, many orders of magnitude need to be bridged on both the time and the length scale. In the present project an adaptive multiscale simulation approach which connects the quantum to the mesoscopic level is developed by bringing together ab initio molecular dynamics (QM), classical force field molecular dynamics (MM), and coarse grained (CG) simulation techniques. Building up...