Publication: Reptational dynamics in dissipative particle dynamics simulations of polymer melts

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Title	Reptational dynamics in dissipative particle dynamics simulations of polymer melts
Authors/Editors*	P. Nikunen, I. Vattulainen, M. Karttunen
Where published*	Phys. Rev. E
How published*	Journal
Year*	2007
Volume	75
Number	-1
Pages	036713
Publisher
Keywords	simulations, dpd, reptation, polymers
Link	http://link.aps.org/abstract/PRE/v75/e036713
Abstract	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 increasedâsomething that is not attainable using standard DPD or other coarse-grained soft potential methods.