Visualization of the Molecular Dynamics of Polymers and Carbon Nanotubes

Authors:
Sidharth Thakur;Syamal Tallury;Melissa A. Pasquinelli;Theresa-Marie Rhyne
Affiliations:
Renaissance Computing Institute, USA;College of Textiles, North Carolina State University, USA;College of Textiles, North Carolina State University, USA;Renaissance Computing Institute, USA
Venue:
ISVC '09 Proceedings of the 5th International Symposium on Advances in Visual Computing: Part II
Year:
2009

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Abstract

Research domains that deal with complex molecular systems often employ computer-based thermodynamics simulations to study molecular interactions and investigate phenomena at the nanoscale. Many visual and analytic methods have proven useful for analyzing the results of molecular simulations; however, these methods have not been fully explored in many emerging domains. In this paper we explore visual-analytics methods to supplement existing standard methods for studying the spatial-temporal dynamics of polymer-nanotube interface. Our methods are our first steps towards the overall goal of understanding macroscopic properties of the composites by investigating dynamics and chemical properties of the interface. We discuss a standard computational approach for comparing polymer conformations using numerical measures of similarities and present matrix- and graph-based representations of the similarity relationships for some polymer structures.