Computer Simulation of Polymers: Physics and Methods from Specific to Universal

摘要

We will discuss in this contribution several aspects of the physics of polymers on different length and time scales and the simulation methods suited for their study. A Molecular Dynamics (MD) simulation of a chemically realistic model is needed to get quantitative insight into local relaxation processes. This study will also reveal the importance of four-particle correlations in polymer dynamics resulting from the presence of dihedral potentials along the chain. Universal large-scale chain relaxation can be studied by realistic models as well, but in far better statistical accuracy by Monte Carlo (MC) simulations of a coarse-grained lattice model. Finally we will present considerations for mappings between these two levels of modeling.