MRS Proceedings


Effect of van der Waals Interaction Strength and Nanocluster Size on the Dynamical and Mechanical Properties of 1,4-cis-polybutadiene Melts

2011 MRS Fall Meeting.

Canan Atilgana1, Ibrahim Inanca1 and Ali Rana Atilgana1

a1 Faculty of Engineering and Natural Science, Sabanci University, Istanbul, Turkey


Using molecular dynamics simulations, we have investigated the effect of embedding nanoclusters of radius 3-7 Å on the dynamical and mechanical properties of 1,4-cispolybutadiene melts. To see the effect of polymer-nanocluster interaction strength on the bulk modulus, the van der Waals interactions (vdW) between the polymer chain and nanocluster have been varied from weak to very stong while keeping polymer-polymer and nanoclusternanocluster interactions constant. The modulus depends on the interaction strength, but not on nanocluster size. Residence time of chains on the surface of the nanocluster (τr) has an increasing trend that reaches to a plateau as the vdW strength is increased. τr also doubles from 100 ps to 200 ps as the nanocluster size is increased from 3 to 7 Å. Our findings give clues on how the properties of polymeric materials may be controlled by nanoparticles of different chemistry and size.

Key Words:

  • polymer;
  • nanoscale;
  • simulation