Regensburg 2019 – wissenschaftliches Programm
DY 10.1: Vortrag
Montag, 1. April 2019, 16:15–16:30, H8
A coarse-grained model for studying polymer melts toward the glass transition point under cooling — •Hsiao-Ping Hsu and Kurt Kremer — Max Planck Institute for Polymer Research, Mainz, Germany
For studying polymer melts of weakly semiflexible chains under cooling at zero pressure by molecular dynamics simulations, a coarse-grained model based on the standard bead-spring model is developed. We introduce a short range attractive potential between non-bonded monomers such that the pressure of polymer melts is tuned to zero. Additionally, the common used bond-bending potential [Everaers et al., Science 303, 823 (2004)] controlling the chain stiffness is replaced by another new bond-bending potential. With our newly developed model, we show that the Kuhn length and the internal distance of chains in a melt are independent of temperatures under cooling. The glass transition is probed by the volume change of polymer melts and the slowing down of the mobility of chains. Thus, our coarse-grained model can be served as an optimal model for studying glass-forming polymer melts and understanding the effect of free surface on the glass transition of thin polymer films.