ABSTRACT
Polymer melts and glassy amorphous polymers constitute many of the “plastic” materials we are used to in everyday life. Besides this technological importance, there is also fundamental interest in the structural and dynamical properties of complex molecules with their connectivity constraints. We will focus in this chapter on the use of chemically realistic polymer models for the study of the static and dynamic behavior of polymer melts with an excursion into the glass transition dynamics of polymer melts as revealed by simulations of a coarse-grained bead-spring model. The basic concepts and algorithms we will present are valid for both types of models. With the chemically realistic models we can aim for a quantitative comparison with experiment and a detailed mechanistic understanding of segmental motions in real polymers. The bead-spring type models allow for studies of universal polymer properties and in general for simulations in a broader parameter range (lower temperatures, larger chains, longer simulation times).
