عنوان مجله
|
International Journal of Mechanics and Materials in Design
|
چکیده
|
Atomic decoration of nanofillers, e.g.
graphene sheets (GRs), is of extreme importance in
their adequate dispersion into the matrices and load
transfer issues for nanocomposites because of its
effectiveness for improving interfacial properties of
the final system. Therefore, based on molecular
dynamics simulations, the average pull-out force and
interaction energy of carbene-functionalized graphene
sheets incorporated into various polymer matrices
(cfGRs@polymers) are determined in this paper. The
effect of covalent functionalization on the parameters
related to the interfacial properties is investigated in
terms of weight percentage and distribution patterns of
attached carbene to the GR, namely regular and
random, which are arranged on one side and both sides
of the GR (OS- and TS-GR) to construct four models
of cfGRs. In general, the cfGR@polymers show
higher average pull-out force and interaction energy
compared to the pure GR@polymers. The average
pull-out force of randomly and regularly OS-cfGR
embedded in the polymer matrices, i.e. Aramid,
polyethylene (PE) and polypropylene, decreases as
the weight of carbene increases. Also, the similar
results are obtained for the TS-cfGRs@Aramid and
PE in the regular distribution pattern. However, by
increasing the degree of functionalization, the average
pull-out force of randomly TS-cfGR@polymers
increases.
|