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Application of Rotational Isomeric State Theory to Ionic Polymer Stiffness Predictions

Published online by Cambridge University Press:  03 March 2011

Lisa Mauck Weiland ,
Emily K. Lada ,
Ralph C. Smith  and
Donald J. Leo
Lisa Mauck Weiland*
Affiliation:
Department of Mechanical Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15261
Emily K. Lada
Affiliation:
Statistical and Applied Mathematical Sciences Institute (SAMSI), Research Triangle Park, North Carolina 27709
Ralph C. Smith
Affiliation:
Center for Research in Scientific Computation, Department of Mathematics, North Carolina State University, Raleigh, North Carolina 27695
Donald J. Leo
Affiliation:
Center for Intelligent Material Systems and Structures, Department of Mechanical Engineering, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061
*
a) Address all correspondence to this author. e-mail: lweiland@engr.pitt.edu
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Abstract

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.

Keywords

Computer simulationElastic propertiesPolymer
Type
Articles
Information
Journal of Materials Research , Volume 20 , Issue 9 , September 2005 , pp. 2443 - 2455
Copyright
Copyright © Materials Research Society 2005

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