Simulations of the physical properties of macromolecular
systems close to interfaces Institut Charles Sadron, Strasbourg
Jörg Baschnagel is a professor in Physics at the Université Louis Pasteur and head of the group “Theory and Simulation of Polymers” at the Institut Charles Sadron (ICS) in Strasbourg.
Hendrik Meyer is Chargé de Recherche at the CNRS (Centre National de Recherche Scientifique) and member of the Theory and Simulation group at the ICS.
The Theory and Simulation group explores via analytical theory (mean-field and scaling theories, perturbation techniques, renormalization) and computer simulations (Molecular Dynamics and Monte Carlo simulations) physical properties of macromolecular systems. Current research activities involve the study of structural and dynamic features of polymer melts and films, self-assembly in polymer systems (living polymers, biologically inspired heteropolymers), polymer crystallization, and polymer glass transition.
In PolyFilm we shall study thin
polymer films by computer simulations. The films will be
'supported'. That is, they are confined by two interfaces, a
polymer-substrate interface and a polymer-air interface. The
following figure depicts a snapshot of a film configuration
obtained from molecular dynamics simulations of a coarse-grained
polymer model.
Above: Snapshot of a configuration of a polymer
film containing 48 linear chains, each consisting of 256
monomers. Only half of the chains are shown. The substrate has a
uniform attractive interaction with all monomers. Its chequered
pattern is chosen for the purpose of illustration only.
One clearly sees that the chains
are strongly confined, looping back and forth between both
interfaces. We want to investigate the impact of this confinement
on the conformational, structural, and dynamical features of the
films, in particular close to the glass transition of the film. A
further focus of our research will be concerned with the
modelling of `spin-coating', a commonly employed film preparation
technique. We intend to simulate the solvent evaporation from a
polymer droplet deposited on a substrate, and the relaxation of
the resulting non-equilibrium structure.
