Coarse-Graining in Polymer Simulations

Abstract

Polymers exhibit physical properties in a broad range of length and time scales. Molecular simulation techniques, individually, are restricted to much narrower ranges. Therefore, one needs to simulate polymers with models of several different scales, in order to have a complete picture of their properties. Such multiscale simulations need bridges between the different levels of simulation. Coarse-graining consists of deriving a simpler model from a more detailed one. Fine-graining is the reverse process. Here, we present methods to interlink the quantum chemical, atomistic, and mesoscopic levels.