BPCPPDYSOE21 – scientific programme

Parts | Days | Selection | Search | Updates | Downloads | Help

CPP: Fachverband Chemische Physik und Polymerphysik

CPP 19: Glasses and Glass Transition 1 (joint session DY/CPP)

CPP 19.1: Talk

Wednesday, March 24, 2021, 09:30–09:50, DYc

Molecular dynamics study of 1,4-polybutadiene supported films — •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.