Reptational dynamics in dissipative particle dynamics simulations of polymer melts

TL;DR

This paper introduces a simple, efficient criterion within Dissipative Particle Dynamics simulations to accurately model the transition from Rouse to reptational dynamics in polymer melts without adding new parameters.

Contribution

The authors develop a novel criterion for topological constraints in DPD, enabling realistic reptational dynamics in polymer melt simulations without extra length scales or forces.

Findings

Correctly reproduces Rouse dynamics for short chains

Captures reptational dynamics for longer chains

Applicable to other soft potential models

Abstract

Understanding the complex viscoelastic properties of polymeric liquids remains a challenge in materials science and soft matter physics. Here, we present a simple and computationally efficient criterion for the topological constraints in polymeric liquids using the Dissipative Particle Dynamics (DPD). The same approach is also applicable in other soft potential models. 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. Importantly, no new length scales or forces need to be added.