Multiscale Simulations of Barrier and Aging Properties of Polymer Nanocomposites

摘要

This report describes the progress made under the auspices of the funded project. Specifically, developments have centered around four issues: 1. Models and simulations which address the impact of role of polymer-surface interfacial interactions upon the macroscopic properties; 2. Development of a new computational method capable of predicting the barrier properties of polymer membranes; 3. Development of a coarse-grained computational method to address the physical mechanisms underlying the barrier properties of polymer nanocomposite membranes; 4. Atomistic and quantum mechanical investigation of the transport properties of polymer membranes proposed for use in fuel cell applications.