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Title: How Many Monodisperse Fractions are Required to Discretize Polydisperse Polymers?
Abstract The linear viscoelasticity of polydisperse samples and their discretization into a blend ofnfmonodisperse fractions is compared. The molecular weight distribution of the polydisperse sample is described using a lognormal distribution, which has two parameters that are related to the weight‐averaged molecular weight,Zw, and the polydispersity index, ρ. Due to its success on similar systems, a variant of the double reptation model is used to describe the linear rheology. GivenZwand ρ, the optimal number of monodisperse fractions is obtained using the Bayesian information criterion. It quantifies and negotiates the tradeoff between accuracy (discrepancy with the response of the polydisperse sample) and complexity (number of fractions). The optimal number of fractions was found to be somewhat insensitive toZw; however, it increased with ρ from about 6 for ρ = 1.01 to about 20 for ρ = 2.0. Changing the underlying viscoelastic model had only a weak effect on the conclusions. Furthermore, using a blend of monodisperse fractions was found to be preferable to direct sampling even when an ensemble of chains was requested.  more » « less
Award ID(s):
1727870
PAR ID:
10456189
Author(s) / Creator(s):
 
Publisher / Repository:
Wiley Blackwell (John Wiley & Sons)
Date Published:
Journal Name:
Macromolecular Theory and Simulations
Volume:
29
Issue:
5
ISSN:
1022-1344
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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