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

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

2008-09-09

arxiv.org/abs/0809.1518v1

Physics

Condensed Matter

Soft Condensed Matter

4 pages, 4 figures

Scientific paper

The 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.

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