Structure and Dynamics at a Polymer-Solid Interface Gauss Centre for Supercomputing e.V.

MATERIALS SCIENCE AND CHEMISTRY

Structure and Dynamics at a Polymer-Solid Interface

Principal Investigator:
Wolfgang Paul

Affiliation:
Institute of Physics, University of Halle-Wittenberg (Germany)

Local Project ID:
hsk00

HPC Platform used:
JUGENE of JSC

Date published:

Polymer based composites are indispensable in our modern world. We trust our life to them in high-technology applications like airplane wings and in everyday technology like car tires. Mixing a hard solid and a polymer is done to improve selected properties, most often the mechanical ones. Profs. Paul and Binder and their team at the Universities of Halle-Wittenberg and Mainz study a melt of 1,4-polybutadiene (employed in car tires) close to a graphite interface on the HPC systems of GCS using chemically realistic Molecular Dynamics simulations. This yields molecular insight into the structure and dynamics of melt chains close to the surface (trains :red, loops: green, tails: blue) and the resulting property changes of the composite.

Full article in inSiDE, Vol. 11 No. 1

Scientific Contact

Prof. Dr. Wolfgang Paul
Institute of Physics, Martin-Luther-Universität Halle-Wittenberg
von Seckendorff Platz 1, D-06120 Halle (Saale)
e-mail: Wolfgang.Paul [@] physik.uni-halle.de

JSC project ID: hsk00

September 2013

 

Tags: Materials Science JSC