Nanotech 2011

Coarse-grain tunable dissipative particle simulation method for entangled polymeric systems

M. Yamanoi, O. Pozo, J. Maia
Case Western Reserve University, US

Keywords: coarse grained simulation, coarse-grained tunable method, entanglement effect, polymer melts

Abstract:

Coarse grained (CG) simulation methods, such as CG molecular dynamics and Stokesian dynamics, are normally used to gain a better understanding of mesoscopic phenomena. Hoogerbrugge and Koelman proposed a new simulation method called Dissipative Particle Dynamics (DPD) in 1992, which has a variety of applications, including Newtonian fluids, colloidal suspensions, emulsion, polymer solutions, polymer melts, polymer blend, diblock copolymer, polymer nano-composites, and so on. This presentation will show a new DPD simulation method, whose coarse-grained level is tunable and intends to capture the physics of entangled polymer melts by neglecting hydrodynamic interactions. The performance of the method will be assessed for homogeneous, mono-disperse linear polymeric systems in both the linear and non-linear viscoelastic regimes and the results for both radial distribution function (RDF) and mean square displacement (MSD) validate the tuneability of CG level, with RDF showing the existence of entangled structures. Finally, both linear and non-linear viscoelastic rheological properties will be predicted.
 

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