Quantitative Study of Polymer Dynamics Through Hierarchical Multi-scale Dynamic Simulations

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dc.creatorHarmandaris, Vagelis A.
dc.creatorKremer, Kurt
dc.date2008-09-09
dc.date.accessioned2026-07-07T10:01:42Z
dc.date.available2026-07-07T10:01:42Z
dc.descriptionThe long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal with specific chemistries. In this letter we present a hierarchical approach that combines atomistic and coarse-grained simulations to quantitatively study polymer dynamics. As an example we predict diffusion coefficients of atactic polystyrene melts of molecular weights relevant to polymer processing (up to 50kDa) without any adjustable parameter and compare the results to experiment.
dc.description4 pages, 4 figures
dc.identifierhttps://arxiv.org/abs/0809.1518
dc.identifierhttp://arxiv.org/abs/0809.1518
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/168720
dc.subjectSoft Condensed Matter
dc.titleQuantitative Study of Polymer Dynamics Through Hierarchical Multi-scale Dynamic Simulations
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