Atomistic Molecular Dynamics Simulations of the Static and Dynamic Properties of a Polyethylene Melt

Abstract

I will discuss in this work the atomistic modelling of polymer melts using Molecular Dynamics (MD) simulations. After a general introduction into the problems one faces in the computer simulation of polymers in general and the atomistic simulations in particular, I will present some recent work on the atomistic modelling of an — C ₁₀₀ H ₂₀₂ melt,i.e. short chain polyethylene (PE). The aim of this work is to establish a quantitatively validated atomistic model which then can be used in two directions. One direction is the generation of input for the calibration of parameters in coarse-grained models, which in turn can be used to simulate the polymer under investigation over a much broader temperature and chain length range. But more important still is the possibility to compare quantitatively with experimental relaxation spectra for instance, and to find out which molecular motions are responsible for certain features in the spectra — an information which is only available through these atomistic simulations.