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Title: A multichain polymer slip-spring model with fluctuating number of entanglements for linear and nonlinear rheology

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4936878· OSTI ID:1352831
 [1];  [2];  [2];  [3];  [1]
  1. Argonne National Lab. (ANL), Argonne, IL (United States); The Univ. of Chicago, Chicago, IL (United States)
  2. The Univ. of Chicago, Chicago, IL (United States)
  3. The Univ. of Chicago, Chicago, IL (United States); Illinois Inst. of Technology, Chicago, IL (United States)
+ Show Author Affiliations

A theoretically informed entangled polymer simulation approach is presented for description of the linear and non-linear rheology of entangled polymer melts. The approach relies on a many-chain representation and introduces the topological effects that arise from the non-crossability of molecules through effective fluctuating interactions, mediated by slip-springs, between neighboring pairs of macromolecules. The total number of slip-springs is not preserved but, instead, it is controlled through a chemical potential that determines the average molecular weight between entanglements. The behavior of the model is discussed in the context of a recent theory for description of homogeneous materials, and its relevance is established by comparing its predictions to experimental linear and non-linear rheology data for a series of well-characterized linear polyisoprene melts. Furthermore, the results are shown to be in quantitative agreement with experiment and suggest that the proposed formalism may also be used to describe the dynamics of inhomogeneous systems, such as composites and copolymers. Importantly, the fundamental connection made here between our many-chain model and the well-established, thermodynamically consistent single-chain mean-field models provides a path to systematic coarse-graining for prediction of polymer rheology in structurally homogeneous and heterogeneous materials.

Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Organization:
U.S. Army Research Laboratory, U.S. Army Research Office (ARO); USDOE Office of Science (SC), Basic Energy Sciences (BES); Materials Sciences and Engineering Division; National Science Foundation (NSF)
Grant/Contract Number:
AC02-06CH11357
OSTI ID:
1352831
Alternate ID(s):
OSTI ID: 1229791
Journal Information:
Journal of Chemical Physics, Vol. 143, Issue 24; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 38 works
Citation information provided by
Web of Science

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Cited By (8)

Slip Spring-Based Mesoscopic Simulations of Polymer Networks: Methodology and the Corresponding Computational Code journal October 2018
A multi-chain polymer slip-spring model with fluctuating number of entanglements: Density fluctuations, confinement, and phase separation journal January 2017
Determining Tube Theory Parameters by Slip-Spring Model Simulations of Entangled Star Polymers in Fixed Networks journal March 2019
Molecular simulation for predicting the rheological properties of polymer melts journal April 2019
Comparison among multi-chain models for entangled polymer dynamics journal January 2018
Modeling of Entangled Polymer Diffusion in Melts and Nanocomposites: A Review text January 2019
Modeling of Entangled Polymer Diffusion in Melts and Nanocomposites: A Review journal May 2019
Solvent vapor annealing in block copolymer nanocomposite films: a dynamic mean field approach journal January 2017

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