We survey results of computer simulations for the structure and dynamics of supercooled
polymer melts and films. Our survey is mainly concerned with features of a coarse grained …

During industrial processing, such as film blowing and injection molding, semicrystalline
polymers have to be subjected to external flow. Flow changes the nucleation rate, crystal …

Several methods for preparing well equilibrated melts of long chains polymers are studied.
We show that the standard method in which one starts with an ensemble of chains with the …

Polymer materials are multiscale systems by definition. Already the description of a single
macromolecule involves a multitude of scales, and cooperative processes in polymer …

Primitive path analyses of entanglements are performed over a wide range of chain lengths
for both bead spring and atomistic polyethylene polymer melts. Estimators for the …

We introduce an algorithm for the reduction of a computer generated atomistic polymer
sample to an entanglement network of primitive paths. These networks are structural …

Similar to entangled ropes, polymer chains cannot slide through each other. These
topological constraints, the so‐called entanglements, dominate the viscoelastic behavior of …

With a wide range of applications, from energy and environmental engineering, such as in
gas separations and water purification, to biomedical engineering and packaging, glassy …

We review the methodology, algorithmic implementation and performance characteristics of
a hierarchical modeling scheme for the generation, equilibration and topological analysis of …

A coarse-grained model of atactic polystyrene, in which meso and racemo diads are
represented as single “superatoms,” parametrized using Iterative Boltzmann Inversion, has …