Molecular Dynamics simulation of polymer melt dynamics: quantitative comparison to experiment

摘要

This paper will present results from Molecular Dynamics simulations of melts of short to medium sized n-alkane (C_nK_(2n+2) chains. The model employed is an atomistic one and the aim of the work is twofold: first of all it wants to show, that a carefully calibrated atomistic model can reproduce static and dynamic properties of a given polymer system quantitatively; from this starting point one can then ask the questions, which types of motions exactly underly experimental spectra, for instance, and study correlation functions that are hardly or not at all available through experiments.