Classical simulations from the atomistic to the mesoscale and back: coarse graining an azobenzene liquid crystal

Abstract

We describe the development of a coarse grained model for molecular dynamics (MD) simulations of a liquid-crystalline (LC) compound with an azobenzene mesogen. It is investigated how coarse graining methods originally developed to simulate amorphous polymeric systems can be extended to liquid crystals. The coarse grained (CG) model is constructed in a way that it allows carrying over of chemical details (i.e. the form of specific/attractive interactions) from the atomistic to the CG level, devising a new route to construct mesoscale models for liquid crystals with a close link to chemically more realistic atomistic ones. In addition it is possible to switch between the atomistic and the CG levels of resolution on demand through an inverse mapping procedure. By this we obtain representative large-scale atomistic coordinates based on CG structures and long-time atomistic trajectories generated from CG mesoscale simulations.