Molecular dynamics simulations of vinyl ester resin monomer interactions with a pristine vapor-grown carbon nanofiber and their implications for composite interphase formation Academic Article uri icon


  • A molecular dynamics simulation study was performed to investigate the role of liquid vinyl ester (VE) resin monomer interactions with the surface of pristine vapor-grown carbon nanofibers (VGCNFs). These interactions may influence the formation of an interphase region during resin curing. A liquid resin having a mole ratio of styrene to bisphenol-A-diglycidyl dimethacrylate VE monomers consistent with a commercially available 33 wt.% styrene VE resin was placed in contact with both sides of two pristine graphene sheets overlapped like shingles to represent the outer surface of a pristine VGCNF. The relative monomer concentrations were calculated in a direction away from the graphene sheets. At equilibrium, the styrene/VE monomer ratio was higher in a 5 thick region adjacent to the nanofiber surface than in the remaining liquid volume. The elevated concentration of styrene near the nanofiber surface suggests that a styrene-rich interphase region, with a lower crosslink density than the bulk matrix, could be formed upon curing. Furthermore, styrene accumulation in the immediate vicinity of the nanofiber surface might, after curing, improve the nanofiber-matrix interfacial adhesion compared to the case where the monomers were uniformly distributed throughout the matrix. 2011 Elsevier Ltd. All rights reserved.

published proceedings

  • Carbon

author list (cited authors)

  • Nouranian, S., Jang, C., Lacy, T. E., Gwaltney, S. R., Toghiani, H., & Pittman, C. U.

citation count

  • 47

complete list of authors

  • Nouranian, Sasan||Jang, Changwoon||Lacy, Thomas E||Gwaltney, Steven R||Toghiani, Hossein||Pittman, Charles U

publication date

  • August 2011

published in