Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond

Abstract

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 paper, we first introduce a range of simulation methods at different scales as well as theoretical approaches to form bridges between them. We then outline a strategy to develop an adaptive multiscale simulation approach which connects the quantum to the mesoscopic level by bringing together ab initio molecular dynamics (QM), classical (force field) molecular dynamics (MM), and coarse grained (CG) simulation techniques. With a multitude of photoactive materials in mind, we apply our methodology to a prototypical test case—light-induced phase transitions in a liquid crystal containing the azobenzene photoswitch.