Application of Rotational Isomeric State Theory to Ionic Polymer Stiffness Predictions

Presently, rotational isomeric state (RIS) theory directly addresses polymer chain conformation as it relates to mechanical response trends. The primary goal of this work is to explore the adaptation of this methodology to the prediction of material stiffness. This multiscale modeling approach relie...

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Bibliographic Details
Published in:Journal of materials research 2005-09, Vol.20 (9), p.2443-2455
Main Authors: Weiland, Lisa Mauck, Lada, Emily K., Smith, Ralph C., Leo, Donald J.
Format: Article
Language:English
Subjects:
Computer simulation
Elastic properties
Polymer
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Summary:Presently, rotational isomeric state (RIS) theory directly addresses polymer chain conformation as it relates to mechanical response trends. The primary goal of this work is to explore the adaptation of this methodology to the prediction of material stiffness. This multiscale modeling approach relies on ionomer chain conformation and polymer morphology and thus has potential as both a predictive modeling tool and a synthesis guide. The Mark–Curro Monte Carlo methodology is applied to generate a statistically valid number of end-to-end chain lengths via RIS theory for four solvated Nafion® cases. For each case, a probability density function for chain length is estimated using various statistical techniques, including the classically applied cubic spline approach. It is found that the stiffness prediction is sensitive to the fitting strategy. The significance of various fitting strategies, as they relate to the physical structure of the polymer, are explored so that a method suitable for stiffness prediction may be identified.
ISSN:0884-2914
2044-5326
DOI:10.1557/jmr.2005.0292