TY - JOUR
T1 - The effect of covalent functionalization of carbon nanotube reinforcements on the atomic-level mechanical properties of poly-vinyl-ester-epoxy
AU - Grujicic, M.
AU - Sun, Y. P.
AU - Koudela, K. L.
N1 - Funding Information:
The material presented in this paper is based on work supported by the Naval Research Office ender the Grant Number N00014-05-1-0844, by the U.S. Army/Clemson University Cooperative Agreement Number W911NF-04-2-0024 and by the U.S. Army Grant Number DAAD19-01-1-0661. The authors are indebted to Dr. Tom Juska of the Naval Research Laboratory and to Drs. Walter Roy, Bryan Cheeseman and Fred Stanton from the Army Research Laboratory.
PY - 2007/1/15
Y1 - 2007/1/15
N2 - 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.
AB - 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.
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U2 - 10.1016/j.apsusc.2006.06.050
DO - 10.1016/j.apsusc.2006.06.050
M3 - Article
AN - SCOPUS:33845723194
SN - 0169-4332
VL - 253
SP - 3009
EP - 3021
JO - Applied Surface Science
JF - Applied Surface Science
IS - 6
ER -