Reptational dynamics in dissipative particle dynamics simulations of polymer melts.
Understanding the fundamental properties of polymeric liquids remains a challenge in materials science and soft matter physics. Here, we present a simple and computationally efficient criterion for topological constraints, i.e., uncrossability of chains, in polymeric liquids using the dissipative particle dynamics (DPD) method. No new length scales or forces are added. To demonstrate that this approach really prevents chain crossings, we study a melt of linear homopolymers. We show that for short chains the model correctly reproduces Rouse-like dynamics whereas for longer chains the dynamics becomes reptational as the chain length is increased--something that is not attainable using standard DPD or other coarse-grained soft potential methods.
Nikunen
Petri
P
CSC-Scientific Computing Ltd., P.O. Box 405, FI-02101 Espoo, Finland.
Vattulainen
Ilpo
I
Karttunen
Mikko
M