The discovery of vapor grown carbon nanofibers has created a significant opportunity to develop high performance and cost-effective nanocomposite materials. However, significant challenges in the development of such composite materials lie in the poor dispersion of carbon nanofibers into polymer resins and the weak interfacial bonding between carbon nanofibers and polymer resins. These critical issues have to be addressed by chemical functionalization of carbon nanofibers. Understanding molecular interactions between functionalized carbon nanofibers and polymer resins is a crucial step towards their potential use in nanocomposites. In this work, the effects of surface functional groups on the molecular interactions between carbon nanofibers and polymer resins have been studied by using molecular dynamics simulations. It was found that chemical functionalization of vapor grown carbon nanofibers increased the amount of surface functional groups which disturbed the original smooth graphitic planes of carbon nanofibers. The functionalization of vapor grown carbon nanofibers decreased the amount of π-bonds on the nanofiber surface, which resulted in the weaker interaction with polymer resins. The simulation results provided fundamental information for the rational functionalization of vapor grown carbon nanofibers to manipulate their nanoscale properties in a predicative manner.

1.
Patton
R. D.
,
Pittman
C. U.
,
Wang
L.
,
Hill
J. R.
,
Day
A.
,
2002
, “
Ablation, mechanical and thermal conductivity properties of vapor grown carbon nanofiber/phenolic matrix composites
,”
Composites Part A: Applied Sciences and Manufacturing
,
33
, pp.
243
251
.
2.
Darmstadt
H.
,
Roy
C.
,
Kaliaguine
S.
,
Ting
J. M.
,
Alig
R. L.
,
1998
, “
Surface spectroscopic analysis of vapor grown carbon fibers prepared under various conditions
,”
Carbon
,
36
, pp.
1183
1190
.
3.
Darmstada
H.
,
Su¨mmchen
L.
,
Ting
J. M.
,
Roland
U.
,
Kaliaguine
S.
,
Roy
C.
, “
Effects of surface treatment on the bulk chemistry and structure of vapor grown carbon fibers
,”
Carbon
,
35
, pp.
1581
1585
.
4.
Mallick, P., 1993, Fiber Reinforced Composites: Materials, Manufacturing and Design, Marcel Dekker, New York.
5.
Li
J.
,
Vergne
M. J.
,
Mowles
E. D.
,
Zhong
W. H.
,
Hercules
D. M.
,
Lukehart
C. M.
,
2005
, “
Surface functionalization and characterization of graphitic carbon nanofibers (GCNFs)
,”
Carbon
,
43
, pp.
2883
2893
.
6.
Merino
C.
,
Brandl
W.
,
2003
, “
Oxidation behavior and microstructure of vapor grown carbon fibers
,”
Solid State Sciences
,
5
, pp.
663
668
.
7.
Lakshminarayanan
P. V.
,
Toghiani
H.
,
Pittman
C. U.
,
2004
, “
Nitric acid oxidation of vapor grown carbon nanofibers
,”
Carbon
,
42
, pp.
2433
2442
.
8.
Frankland
S. J. V.
,
Harik
V. M.
,
Odegard
G. M.
,
Brenner
D. W.
,
Gates
T. S.
,
2003
, “
The stress-strain behavior of polymernanotube composites from molecular dynamics simulation
,”
Composites Science and Technology
,
63
, pp.
1655
1661
.
9.
Gou
J.
,
Liang
Z. Y.
,
Zhang
C.
,
Wang
B.
,
2005
, “
Computational analysis of effect of single-walled carbon nanotube rope on molecular interaction and load transfer of nanocomposites
,”
Composites Part B: Engineering
,
36
, pp.
524
533
.
10.
Odegard
G. M.
,
Clancy
T. C.
,
Gates
T. S.
,
2005
, “
Modeling of the mechanical properties of nanoparticle/polymer composites
,”
Polymer
,
46
, pp.
553
562
.
11.
Liang
Z. Y.
,
Gou
J.
,
Zhang
C.
,
Wang
B.
,
Kramer
L.
,
2004
, “
Investigation of molecular interaction between (10, 10) single-walled nanotube and EPON 862 resin/DETDA molecules
,”
Materials Science and Engineering A
,
365
, pp.
228
234
.
12.
Wei
C. Y.
,
Srivastava
D.
,
2004
, “
Nanomechanics of carbon nanofibers: structural and elastic properties
,”
Applied Physics Letters
,
85
, pp.
2208
2210
.
13.
Gou
J.
,
Minaie
B.
,
Wang
B.
,
Liang
Z. Y.
,
Zhang
C.
,
2004
, “
Computational and experimental study of interfacial bonding of single-walled nanotube reinforced composites
,”
Computational Materials Science
,
31
, pp.
225
236
.
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