Interactive Exploration of Polymer-Solvent Interactions

Abstract

The interaction of three-dimensional linked hydrophilic polymers with surrounding solvents in time-dependent data sets is of great interest for domain experts and current research in molecular dynamics. These polymers are called hydrogels, and their most characteristic property is their swelling in aqueous solutions by absorbing the solvent. Their conformation transition can be studied by investigations of the interaction of the single polymer strand and the solvent directly around the polymer at an atomistic level. We present new visualization techniques to interactively study time-dependent data sets from molecular dynamics simulations-with special regard to polymer-solvent interactions like local concentrations and hydrogen bonds-as well as filtering methods to facilitate analysis. Such methods that visualize polymer-solvent interactions on a hydration shell around a polymer are not available in current tools and can greatly facilitate the visual analysis, which helps domain experts to extract additional information about hydrogel characteristics and gain new insights from the simulation results. While our visual analysis methods presented in this paper clearly facilitate the analysis of hydrogels and lead to new insight, the presented concepts are applicable to other domains like proteins or polymers in general that interact with solvents.