Issue 20, 2009

Predicting polymer dynamics at multiple length and time scales

Abstract

Soft condensed matter, involving such diverse systems as synthetic or biological macromolecules to colloids, is a fast growing research area due to its scientific and technological relevance. Beyond scaling theories of simple model systems the dynamics and rheology of complex fluids have been extensively studied through various experimental techniques and computer simulations. While these techniques typically address a single dynamic quantity it is a challenge to develop simulation methodologies that can directly access different dynamic quantities as well as a broad range of length and time scales of specific systems. Here we present a hierarchical simulation approach to overcome these problems. We predict polymer dynamics over a broad spectrum of length and time scales ranging from segmental relaxation on the monomer level to long time chain diffusion. As an example we study various dynamical modes of atactic polystyrene melts of molecular weights relevant to polymer processing (up to 50,000 g/mol) without any adjustable parameter and compare the results to experiments.

Graphical abstract: Predicting polymer dynamics at multiple length and time scales

Article information

Article type
Paper
Submitted
16 Mar 2009
Accepted
03 Jun 2009
First published
14 Jul 2009

Soft Matter, 2009,5, 3920-3926

Predicting polymer dynamics at multiple length and time scales

V. A. Harmandaris and K. Kremer, Soft Matter, 2009, 5, 3920 DOI: 10.1039/B905361A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements