Dresden 2020 – wissenschaftliches Programm
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CPP 4.2: Vortrag
Montag, 16. März 2020, 10:00–10:15, ZEU 255
Molecular dynamics study of 1,4-polybutadiene supported film — •Fedir Demydiuk1, Hendrik Meyer1, Joerg Baschnagel1, Mathieu Solar1, and Wolfgang Paul2 — 1Institute Charles Sadron, University of Strasbourg, UPR22 CNRS, 67034 Strasbourg, France — 2Institut für Physik, University of Halle, 06120 Halle (Saale), Germany
Our work is dedicated to studying the influence of realistic intrachain constraints imposed due to the presence of torsional barriers on the glass transition in thin polymer films of supported geometry by means of classical molecular dynamics simulations. In order to do so, we use the well-established united-atom model of 1,4-polybutadiene, that has been developed by W. Paul and coworkers (G. D. Smith and W. Paul, J. Phys. Chem. A, 102, 1200 (1998)) and studied in confined systems (M. Solar, K. Binder and W. Paul, J. Chem. Phys, 146, 203308 (2017)). In our case, the model had to be adapted for usage in systems with free surface.
Focusing on dynamics of united atoms and shear-stress relaxation, we first discuss our results for bulk polybutadiene and then present first extensions of bulk simulations to supported films. First analysis of the supported films shows that dynamics is enhanced at the free surface and slowed down at the substrate.