Molecular-Dynamics computer simulations were used to study 2 nm wide polystyrene films confined in slit pores, defined by
inorganic crystalline surfaces. The simulated systems mimic experimentally studied hybrid materials, where polystyrene is
intercalated between mica-type, atomically smooth, crystalline layers. A comparison between the experimental findings and
the simulation results aims at revealing the molecular origins of the macroscopically observed behavior, and thus provide
insight about polymers in severe/nanoscopic confinements, as well as polymers in the immediate vicinity of solid surfaces.
Pronounced dynamic inhomogeneities are found across the 2 nm thin film, with fast relaxing moieties located in low local density
regions throughout the film. The origins of this behavior are traced to the confinement-induced density inhomogeneities, which
are stabilized over extended time scales by the solid surfaces.
PACS. 83.10.Rs Computer simulation of molecular and particle dynamics – 68.60.-p Physical properties of thin films, nonelectronic
– 81.07.Pr Organic-inorganic hybrid nanostructures
Received 9 August 2001 and Received in final form 7 January 2002