Accession Number:
ADA439431
Title:
Monte Carlo Simulation of a Solvated Ionic Polymer with Cluster Morphology
Descriptive Note:
Corporate Author:
NORTH CAROLINA STATE UNIV AT RALEIGH DEPT OF MATHEMATICS
Personal Author(s):
Report Date:
2005-01-01
Pagination or Media Count:
31.0
Abstract:
A multiscale modeling approach for the prediction of material stiffness of the ionic polymer Nafion is presented. Traditional rotational isomeric state theory is applied in combination with a Monte Carlo methodology to develop a simulation model of the conformation of Nafion polymer chains on a nanoscopic level from which a large number of end-to-end chain lengths are generated. The probability density function of end-to-end distances is then estimated and used as an input parameter to enhance existing energetics-based macroscale models of ionic polymer behavior. Several methods for estimating the probability density function are compared, including estimation using Johnson distributions, Bezier distributions, and cubic splines.
Descriptors:
Subject Categories:
- Polymer Chemistry
- Statistics and Probability