SKM 2023 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 37: Nanostructures, Nanostructuring and Nanosized Soft Matter

CPP 37.1: Vortrag

Mittwoch, 29. März 2023, 15:00–15:15, MER 02

Structure and dynamics of a 1,4-polybutadiene melt in an alumina nanopore: A molecular dynamics study — •Lama Tannoury¹, Mathieu Solar², and Wolfgang Paul¹ — ¹Martin-Luther-Universität Halle-Wittenberg — ²Université de Strasbourg

The study of the structure and dynamics of polymer melts confined by solid surfaces enhances our knowledge about the glass transition temperature as well as that of composite materials. It has been shown that conformations and dynamics of polymer melts confined to thin films and flat surfaces as well as cylindrical pores are altered in comparison with the bulk. The change in properties depends on several factors including but not limited to the geometry of confinement. In this research, we study the effects of both nanoscopic confinement and curvature on the dynamics and properties of a chemically realistic 1,4-polybutadiene (PBD) melt using Molecular Dynamics (MD) simulations. We investigate the density layering across the nanopore as well as the orientational ordering in the melt on both the segmental and chain scales. As for the dynamics, we show that the confinement creates an adsorbed layer that not only slows down the relaxation but also creates a third step not present in the bulk. The system has also been investigated by different experimental techniques, allowing for a comparison of our simulations to the experimental data.