6533b852fe1ef96bd12aab4e

RESEARCH PRODUCT

Computer Simulations for Polymer Dynamics

Gary S. GrestBurkhard DünwegKurt Kremer

subject

Condensed Matter::Soft Condensed MatterPersistence lengthMean squared displacementQuantitative Biology::BiomoleculesWork (thermodynamics)ReptationMolecular dynamicsMaterials scienceMonte Carlo methodStatistical physicsScalingFick's laws of diffusion

description

In this paper we review recent work on the dynamics of polymeric systems using computer simulation methods. For a two-dimensional polymer melt, we show that the chains segregate and the dynamics can be described very well by the Rouse model. This simulation was carried out using the bond fluctuation Monte Carlo method. For three-dimensional (3d) melts and for the study of hydrodynamic effects, we use a molecular dynamics simulation. For 3d melts our results strongly support the concept of reptation. A detailed comparison to experiment shows that we can predict the time and length scales for the onset of reptation for a variety of polymeric liquids. For a single chain, we find the expected hydrodynamic scaling for the mean square displacement and dynamic scattering function.

yearjournalcountryeditionlanguage
1991-01-01
https://doi.org/10.1007/978-3-642-76382-3_8