Coupling deterministic and stochastic simulation to model the polymeric microstructure of LDPE

Abstract

Summary: Simulation based process development of new LDPE grades often requires a deep insight into the exact microstructure of individual macromolecules. Therefore, we developed an approach, which combines the advantages of the deterministic (low computational time and high accuracy) and stochastic simulation (individual macromolecules with distinct microstructure). The approach can be used for the modeling of continuously driven autoclave and tubular reactors. First results visualize the random conformation of a distinct macromolecule as well as the resulting contraction factor. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.