Séminaire : MD simulations of 1,4 - polybutadiene at graphite surfaces

Mathieu SOLAR, de la Martin Luther Universität à Halle en Allemagne, fera une présentation de ses travaux, le mercredi 9 octobre 2013 à10h00 dans la salle des séminaires, située au sein du département de Mécanique d’ICube (4 rue Boussingault - 67000 Strasbourg)..

Titre :  MD simulations of 1,4 - polybutadiene at graphite surfaces

Résumé : Polymer dynamics in confinement is both of fundamental interest concerning our understanding of the glass transition, as well as of high technological importance for the performance of composite materials. The results here presented are concerned with atomistic MD simulations of a chemically realistic model of a 1,4-polybutadiene melt (55\% trans and 45\% cis content) confined between two walls of graphite. The focus of our study is to investigate the effects of confinement on the chain dynamics in the melt and to reveal to what extent the walls are influencing structure and dynamics of the melt. As an example, Fig.~\ref{fig:001} depicts the conformation that a chain adopts at an interface by forming trains, loops and tails. It is evident that the chain dynamics  of an adsorbed chain may be strongly constrained in comparison to a chain which is not adsorbed at an interface.