Visualization of the Molecular Dynamics of Polymers and Carbon Nanotubes

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.

• Type: Conference
• Year: 2009
• Where: ISVC
• Authors: Sidharth Thakur, Syamal Tallury, Melissa A. Pasquinelli, Theresa-Marie Rhyne
• Keywords: Analytic Methods, Complex Molecular Systems, Computer-based Thermodynamics Simulations, ISVC 2009