Exploration of polymer conformational similarities in polymer-carbon nanotube interfaces

We are using molecular simulations to investigate the interface between the polymer matrix and the carbon nanotube reinforcement, which is the key aspect of the bulk properties of nanocomposites. These simulations are typically analyzed with standard techniques like graphs and animations; however, existing methods are limited for certain exploratory tasks for analyzing the interfacial domains. We present a supplemental exploratory approach that employs standard effective visual-analytical techniques to analyze spatial and temporal properties of the polymer-carbon nanotube interfaces. Our approach is based on a computational method that uses a numerical measure of similarity to compare multiple molecular conformations. We discuss some numerical measures for exploring the behavior of polymer molecules in interfacial domains and present a matrix-based visualization to display and explore local and global similarity relationships of the polymer structures, including dynamical aspects. These methods constitute our initial efforts for using visual-analytical tools to relate the interfacial dynamics to macroscopic properties of the nanocomposite interfaces.