MRS Proceedings


Designed-in Molecular Interactions Lead to Superior Thermo-mechanical Properties in Nanocomposites

2010 MRS Fall Meeting.

E. Ozdena1, A.R. Atilgana1, K. Bilgea1, Y.Z. Menceloglua1, C. Atılgana1 and M. Papilaa1

a1 Faculty of Engineering and Natural Sciences, Sabanci University, Istanbul 34956, Turkey


The effect of the nanofiller chemistry on the mechanical behaviour of thermoset polymer matrix nanocomposites is investigated. The interaction between a crosslinked polymer resin and the reinforcing nanofibers driven by their chemistry is revealed by molecular dynamics simulations. Specifically, crosslinked network systems of neat epoxy and epoxy-P(St-co-GMA) are modeled to discuss the effect of various molecular interactions as a function of temperature on a molecular basis. At 433K°, incorporation of single molecule of bonded P(St-co-GMA) and nonbonded P(St-co-GMA) lead to increase in Young’s modulus by 10% and 6%, respectively, compared to neat epoxy system.

(Online publication March 21 2011)

Key Words:

  • simulation;
  • elastic properties;
  • composite