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    Wu, Xiaomin Yang, Gang Zu, Yuangang and Zhou, Lijun 2012. Molecular dynamics studies of β-hairpin folding with the presence of the sodium ion. Computational Biology and Chemistry, Vol. 38, p. 1.

  • MRS Proceedings, Volume 1304
  • January 2011, mrsf10-1304-z09-10

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

  • E. Ozden (a1), A.R. Atilgan (a1), K. Bilge (a1), Y.Z. Menceloglu (a1), C. Atılgan (a1) and M. Papila (a1)
  • DOI:
  • Published online: 21 March 2011

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.

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