Title of article :
The effect of covalent functionalization of carbon nanotube
reinforcements on the atomic-level mechanical
properties of poly-vinyl-ester-epoxy
Author/Authors :
M. Grujicic، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2007
Abstract :
The effect of covalent functionalization of (5,5)/(10,10)/(15,15) three-wall carbon nanotubes (3WCNTs) on the atomic-level mechanical
properties of 3WCNT-reinforced vinyl ester epoxy polymer has been studied using molecular mechanics calculations. Inter- and intra-molecular
atomic interactions in the 3WCNT + vinyl ester epoxy polymer system are represented using condensed-phased optimized molecular potential for
atomistic simulation studies (COMPASS), an ab initio forcefield that enables an accurate and simultaneous prediction of various gas-phase and
condensed-phase properties of organic and inorganic materials. The computational crystal consisting of a periodic array of infinitely long 3WCNTs
surrounded by amorphous poly-vinyl-ester-epoxy is constructed using an in-house developed computer program and the amorphous cell tools by
Accelrys. All the computations are carried out using Discover, a molecular statics/dynamics program from Accelrys.
The results obtained show that covalent functionalization has a profound effect of the matrix-to-nanotube load transfer especially when the
loads are applied in a direction orthogonal to the nanotube axis
Keywords :
Vinyl ester epoxy , Carbon nanotubes , functionalization , Atomistic simulations
Journal title :
Applied Surface Science
Journal title :
Applied Surface Science