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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 23: Poster: Polymer Dynamics

CPP 23.16: Poster

Wednesday, March 28, 2012, 11:00–13:00, Poster A

Hybrid molecular dynamics - continuum mechanics methods for polymers — •Mohammad Rahimi and Florian Müller-Plathe — Technische Universität Darmstadt

Continuum mechanics is an efficient and powerful tool in describing macroscopic phenomena, but it fail in describing many situations in micro scale where molecular detail is important. On the other hand, molecular dynamics can provide all the molecular detailed information but performing a molecular dynamics simulation on the macro scales is computationally unfeasible due to the large number of molecules. In many cases molecular details are required only in small spatial regions such as solid-fluid interfaces, while the continuum descriptions are still accurate in the remaining bulk regions. Therefore, it is desirable to develop a hybrid method to combine the efficiency of continuum mechanics and accuracy of molecular dynamics simulation.