A multiscale model applied to ionic polymer stiffness prediction

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...

Full description

Saved in:
Bibliographic Details
Published in:Journal of materials research 2008-03, Vol.23 (3), p.833-841
Main Authors: Gao, Fei, Weiland, Lisa M.
Format: Article
Language:English
Subjects:
Applied and Technical Physics
Biomaterials
Inorganic Chemistry
Ion-exchange material
Materials Engineering
Materials Science
Nanotechnology
Polymer
Simulation
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0884-2914
2044-5326
DOI:10.1557/JMR.2008.0096