Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate
Abstract
Based on coarse grained simulations of a specially adapted model for bisphenol-A polycarbonate (BPA-PC) we generate by inverse mapping, i.e. the reintroduction of chemical details, well equilibrated all-atom conformations and time trajectories of dense polymeric melts for up to 7.8 µs. This is several orders of magnitude more than any direct all-atom simulations have reached so far. These