title: Monte Carlo Study of Degenerate Behavior of AB Diblock Copolymer/Nanoparticle under Cylindrical Confinement.
abstract: 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.
authors.affiliation: State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences , Changchun 130022, Jilin, China.|School of Physics, Northeast Normal University , Changchun 130024, Jilin, China.|University of Chinese Academy of Sciences , Beijing 100049, People's Republic of China.
authors.forename: Yingying
authors.initials: Y
authors.lastname: Wang
authors.affiliation: State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences , Changchun 130022, Jilin, China.
authors.forename: Yuanyuan
authors.initials: Y
authors.lastname: Han
authors.affiliation: State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences , Changchun 130022, Jilin, China.
authors.forename: Jie
authors.initials: J
authors.lastname: Cui
authors.affiliation: State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences , Changchun 130022, Jilin, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Jiang
authors.affiliation: School of Physics, Northeast Normal University , Changchun 130024, Jilin, China.
authors.forename: Yingchun
authors.initials: Y
authors.lastname: Sun