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
Pages :
13
From page :
3009
To page :
3021
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
Serial Year :
2007
Journal title :
Applied Surface Science
Record number :
1003285
Link To Document :
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