Wang, Yingying
Han, Yuanyuan
Cui, Jie
Jiang, Wei
Sun, Yingchun
Monte Carlo Study of Degenerate Behavior of AB Diblock
Copolymer/Nanoparticle under Cylindrical Confinement
Degenerate
behavior (i.e., forming different self-assembled structures
for a given block copolymer (BCP) under the same confinement) commonly
exists in various confined systems. Understanding degenerate behavior
is crucial for precise control over the structures formed by self-assembly
systems under confinement. In this study, the degenerate behavior
of a self-assembled AB diblock copolymer/nanoparticle (NP) mixture
in a cylindrical pore is studied using Monte Carlo simulation. We
find that the degenerate behavior of such a mixture depends on the
introduction of the NP. Under different pore sizes, four typical degenerate
structures [i.e., single helices (S-helices), double helices (D-helices),
parallel cylinders, and stacked toroids] can be obtained if the NP
content is zero. However, when the NP content in the mixture is increased,
it is found that the number of degenerate structures decreases, that
is, only blocky structures can be obtained in the case of high NP
content. Moreover, the probability of forming S-helices decreases,
whereas the probability of forming D-helices increases with increase
in the NP content. Analysis of the interactive enthalpy densities
and the chain conformation of the systems indicates that entropy plays
an important role in the degenerate structure formation. This study
provides some new insights into the degenerate behavior of a BCP/NP
mixture under confinement, which can offer a theoretical reference
for further experiments.
Monte Carlo simulation;mixture;BCP;NP content;AB;Cylindrical Confinement Degenerate behavior;confinement;Monte Carlo Study
2016-07-26
https://acs.figshare.com/articles/Monte_Carlo_Study_of_Degenerate_Behavior_of_AB_Diblock_Copolymer_Nanoparticle_under_Cylindrical_Confinement/3545949

10.1021/acs.langmuir.6b01090.s001