Monte Carlo Simulation of a Solvated Ionic Polymer with Cluster Morphology

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.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 2005
Accession Number
ADA439431

Entities

People

  • Donald J. Leo
  • Emily K. Lada
  • Jessica L. Matthews
  • Lisa M. Weiland
  • Ralph C. Smith

Organizations

  • North Carolina State University

Tags

Communities of Interest

  • Advanced Electronics
  • Air Platforms
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Computer Simulations
  • Elastic Properties
  • Geometry
  • Information Science
  • Materials Science
  • Mathematical Models
  • Mechanics
  • Modulus Of Elasticity
  • Monte Carlo Method
  • Polymer Chemistry
  • Polymers
  • Probability
  • Probability Density Functions
  • Probability Distributions
  • Random Variables
  • Simulations
  • Statistics

Readers

  • Computational Fluid Dynamics (CFD)
  • Computational Modeling and Simulation
  • Polymer Science and Technology