Efficient Determination of Slip-Link Parameters from Broadly Polydisperse Linear Melts

Polymers. 2018;10(8):908 DOI 10.3390/polym10080908

 

Journal Homepage

Journal Title: Polymers

ISSN: 2073-4360 (Online)

Publisher: MDPI AG

LCC Subject Category: Science: Chemistry: Organic chemistry

Country of publisher: Switzerland

Language of fulltext: English

Full-text formats available: PDF, HTML, ePUB, XML

 

AUTHORS


Néstor E. Valadez-Pérez (Department of Chemical and Biological Engineering and Center for Molecular Study of Condensed Soft Matter, Illinois Institute of Technology, 3440 S. Dearborn Street, Chicago, IL 60616, USA)

Konstantin Taletskiy (Department of Chemical and Biological Engineering and Center for Molecular Study of Condensed Soft Matter, Illinois Institute of Technology, 3440 S. Dearborn Street, Chicago, IL 60616, USA)

Jay D. Schieber (Department of Chemical and Biological Engineering and Center for Molecular Study of Condensed Soft Matter, Illinois Institute of Technology, 3440 S. Dearborn Street, Chicago, IL 60616, USA)

Maksim Shivokhin (ExxonMobil Chemical Company, 5200 Bayway Drive, Baytown, TX 77520, USA)

EDITORIAL INFORMATION

Blind peer review

Editorial Board

Instructions for authors

Time From Submission to Publication: 11 weeks

 

Abstract | Full Text

We investigate the ability of a coarse-grained slip-link model and a simple double reptation model to describe the linear rheology of polydisperse linear polymer melts. Our slip-link model is a well-defined mathematical object that can describe the equilibrium dynamics and non-linear rheology of flexible polymer melts with arbitrary polydispersity and architecture with a minimum of inputs: the molecular weight of a Kuhn step, the entanglement activity, and Kuhn step friction. However, this detailed model is computationally expensive, so we also examine predictions of the cheaper double reptation model, which is restricted to only linear rheology near the terminal zone. We report the storage and loss moduli for polydisperse polymer melts and compare with experimental measurements from small amplitude oscillatory shear. We examine three chemistries: polybutadiene, polypropylene and polyethylene. We also use a simple double reptation model to estimate parameters for the slip-link model and examine under which circumstances this simplified model works. The computational implementation of the slip-link model is accelerated with the help of graphics processing units, which allow us to simulate in parallel large ensembles made of up to 50,000 chains. We show that our simulation can predict the dynamic moduli for highly entangled polymer melts over nine decades of frequency. Although the double reptation model performs well only near the terminal zone, it does provide a convenient and inexpensive way to estimate the entanglement parameter for the slip-link model from polydisperse data.