Effects of a nanoscopic filler on the structure and dynamics of a simulated polymer melt an.pdfVIP

Effects of a nano-sized filler on the structure and dynamics of a simulated polymer melt and the relationship to ultra-thin films Francis W. Starr, Thomas B. Schrøder, and Sharon C. Glotzer 0 0 Polymers Division and Center for Theoretical and Computational Materials Science, National 0 Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA 2 (19 July 2000) l u J 8 2 Abstract ] t f o We perform molecular dynamics simulations of an idealized polymer melt s. surrounding a nanoscopic filler particle to probe the effects of a filler on the t a local melt structure and dynamics. We show that the glass transition tem- m perature Tg of the melt can be shifted to either higher or lower temperatures d- by appropriately tuning the interactions between polymer and filler. A grad- n ual change of the polymer dynamics approaching the filler surface causes the o change in the glass transition. We also find that while the bulk structure of the c [ polymers changes little, the polymers close to the surface tend to be elongated 1 and flattened, independent of the type of interaction we study. Consequently, v the dynamics appear strongly influenced by the interactions, while the melt 6 8 structure is only altered by the geometric constraints imposed by the pres- 4 ence of the filler. Our findings show a strong similarity to those obtained for 7 ultra-thin polymer films (thickness 100 nm) suggesting that both ultra-thin 0 ∼ 0 films and filled-polymer systems mig