Tuesday, November 6, 2007 - 9:20 AM
193c

Molecular Dynamics Of Confined Polymer Films : Structure, Dynamics And The Glass Transition

Vikram K. Kuppa and Gregory C. Rutledge. Chemical Engineering, Massachusetts Institute of Technology, 77 Mass Ave, Building 66 Room No-453, Cambridge, MA 02139

Molecular Dynamics simulations are used to probe the structure and dynamics of polymers in extreme confinements. The simulations mimic intercalated polymer nanocomposites in which polymer chains are trapped in nanometer sized slit pores formed by layered metal oxide or aluminosilicate fillers: our system consists of thin films of bead-spring chains spatially restricted in one dimension by surfaces comprised of monomer beads arranged in an FCC configuration. The responses of the system are studied as a function of slit spacing, polymer-wall interaction strength and temperature. The structure of the thin films are characterized by evaluating density profiles in the direction of confinement. Parallel to the walls, polymer beads assemble in a structure reflecting that of the adjacent surfaces. The dynamics of the system show significant deviations from Gaussian behavior for a range of temperatures, slit spacings and interactions. Temperature and confinement induced caging effects, as well as implications for the glass transition temperature in thin films will also be discussed.