Molecular Simulation in Polymer Science: Understanding Experiments Better

Abstract

New techniques and applications of atomistic molecular simulation methods are reported. Their aim is to provide a better understanding of the molecular basis of experimental results. To this end, calculations are performed of experimentally measurable observables. These are then compared to experimental results, thus validating the computational models and procedures. Finally, the simulations are analysed for the atomistic structural and dynamical properties that give rise to the experimental observation. In this way, the model assumptions commonly used in interpreting experimental raw data are avoided. Two examples are given: the free volume in polymers probed by positron-annihilation spectroscopy and the local alignment of polymer chains inferred from NMR measurements.