The effect of covalent functionalization of carbon nanotube reinforcements on the atomic-level mechanical properties of poly-vinyl-ester-epoxy

M. Grujicic; Y. P. Sun; K. L. Koudela

doi:10.1016/j.apsusc.2006.06.050

The effect of covalent functionalization of carbon nanotube reinforcements on the atomic-level mechanical properties of poly-vinyl-ester-epoxy

M. Grujicic
, Y. P. Sun
, K. L. Koudela

Research output: Contribution to journal › Article › peer-review

109 Scopus citations

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.

Original language	English (US)
Pages (from-to)	3009-3021
Number of pages	13
Journal	Applied Surface Science
Volume	253
Issue number	6
DOIs	https://doi.org/10.1016/j.apsusc.2006.06.050
State	Published - Jan 15 2007

All Science Journal Classification (ASJC) codes

Condensed Matter Physics
Surfaces, Coatings and Films
Surfaces and Interfaces

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10.1016/j.apsusc.2006.06.050

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title = "The effect of covalent functionalization of carbon nanotube reinforcements on the atomic-level mechanical properties of poly-vinyl-ester-epoxy",

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.",

author = "M. Grujicic and Sun, \{Y. P.\} and Koudela, \{K. L.\}",

note = "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.",

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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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The effect of covalent functionalization of carbon nanotube reinforcements on the atomic-level mechanical properties of poly-vinyl-ester-epoxy

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