Monte Carlo Simulation of a Solvated Ionic Polymer With Cluster Morphology

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, Bézier distributions, and cubic splines.