Paper Number
SM30 

Session
Polymer Solutions and Melts

Title
Almost ab initio multi-level slip-link modeling

Presentation Date and Time
October 7, 2014 (Tuesday) 5:40

Track / Room
Track 3 / Commonwealth C

Authors (Click on name to view author profile)

1. Andreev, Marat (Illinois institute of Technology, Physics)
2. Schieber, Jay D. (Illinois Institute of Yechnology, Chemical and Biological Engineering)

Author and Affiliation Lines (in printed abstract book)
Marat Andreev¹ and Jay D. Schieber^2
1Physics, Illinois institute of Technology, Chicago, IL 60616; ²Chemical and Biological Engineering, Illinois Institute of Yechnology, Chicago, IL 60616

Speaker / Presenter 
Andreev, Marat

Text of Abstract
It is widely accepted that dynamics of entangled polymers can be described by the tube model. Here we advocate for an alternative approach to entanglement modeling known as slip-links. Recently, slip-links were shown to possess important advantages over tube models, namely they have strong connections to atomistic, multichain levels of description, agree with non-equilibrium thermodynamics, are applicable to any chain architecture and can be used in linear or non-linear rheology. We present a hierarchy of slip-link models that are connected to each other through successive coarse graining. Models in the hierarchy are consistent in their overlapping domains of applicability in order to allow a straightforward mapping of parameters. One might choose a particular member of the hierarchy depending on the problem at hand, in order to minimize computational effort. In particular, the most–detailed level of description has four parameters, three of which can be determined directly from atomistic simulations. The last parameter, the only dynamic parameter, corresponds to the characteristic relaxation time of an elementary chain segment—the Kuhn step. Since this timescale is accessible to atomistic simulations, we believe we are closing in on fully ab initio rheology predictions. We will show how using the hierarchy of slip-link models, we can make predictions about the nonlinear rheology of monodisperse homopolymer melts, polydisperse melts, or blends of different architectures.