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2009
Springer

Visualization of the Molecular Dynamics of Polymers and Carbon Nanotubes

9 years 7 months ago
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.
Sidharth Thakur, Syamal Tallury, Melissa A. Pasqui
Added 25 Jul 2010
Updated 01 Jun 2011
Type Conference
Year 2009
Where ISVC
Authors Sidharth Thakur, Syamal Tallury, Melissa A. Pasquinelli, Theresa-Marie Rhyne
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