Interactive Exploration of Polymer-Solvent Interactions

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dc.contributor.authorThomaß, Bertramen_US
dc.contributor.authorWalter, Jonathanen_US
dc.contributor.authorKrone, Michaelen_US
dc.contributor.authorHasse, Hansen_US
dc.contributor.authorErtl, Thomasen_US
dc.contributor.editorPeter Eisert and Joachim Hornegger and Konrad Polthieren_US
dc.date.accessioned2013-10-31T11:48:47Z
dc.date.available2013-10-31T11:48:47Z
dc.date.issued2011en_US
dc.description.abstractThe 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.en_US
dc.description.seriesinformationVision, Modeling, and Visualization (2011)en_US
dc.identifier.isbn978-3-905673-85-2en_US
dc.identifier.urihttps://doi.org/10.2312/PE/VMV/VMV11/301-308en_US
dc.publisherThe Eurographics Associationen_US
dc.subjectJ.2 [Computer Applications]en_US
dc.subjectPhysical Sciences and Engineeringen_US
dc.subjectChemistryen_US
dc.subjectI.3.5 [Computer Graphics]en_US
dc.subjectComputational Geometry and Object Modelingen_US
dc.subjectBoundary Representationsen_US
dc.subjectI.3.7 [Computer Graphics]en_US
dc.subjectThree Dimensional Graphics and Realismen_US
dc.subjectRaytracingen_US
dc.subjectI.4.10 [Image Processing and Computer Vision]en_US
dc.subjectImage Representationen_US
dc.subjectVolumetricen_US
dc.titleInteractive Exploration of Polymer-Solvent Interactionsen_US
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