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A multiscale model applied to ionic polymer stiffness prediction

Published online by Cambridge University Press:  31 January 2011

Fei Gao and
Lisa M. Weiland
Fei Gao
Affiliation:
Department of Mechanical Engineering and Materials Science, University of Pittsburgh, Pittsburgh, Pennsylvania 15261; and National Energy Technology Laboratory, Pittsburgh, Pennsylvania 15236
Lisa M. Weiland*
Affiliation:
Department of Mechanical Engineering and Materials Science, University of Pittsburgh, Pittsburgh, Pennsylvania 15261
*
a)Address all correspondence to this author.e-mail lweiland@engr.pitt.edu
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Abstract

A multiscale modeling approach applied to the stiffness prediction of polymers with high cross-link density is discussed. The material of focus in this work is the ionic polymer Nafion®. The approach applies rotational isomeric state theory in combination with a Monte Carlo methodology to develop a simulation model for polymer chain conformation. From this a large number of end-to-end chain lengths between cross links are generated; the probability density function of these lengths is estimated with the most appropriate Johnson family method. This estimation is used in a Boltzmann statistical thermodynamics approach to the multiscale prediction of stiffness. This work addresses the importance of the simulated polymer chain length in the generation of stable predictions. The multiscale prediction is found to be physically reasonable; the approach has the potential of serving as a first-order prediction tool for properties that are experimentally difficult or impossible to measure.

Keywords

Ion-exchange materialPolymerSimulation

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Type
Articles
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Journal of Materials Research , Volume 23 , Issue 3 , March 2008, pp. 833 - 841
Copyright
Copyright © Materials Research Society 2008

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References

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