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- W2983172396 abstract "The formation of a hexagonal phase from disordered phase is one of the typical order-disorder transitions (ODTs) observed in asymmetric diblock copolymer systems. In order to drive this transition in a particle-based simulation, we introduce a shell-based bond-orientational order parameter that selectively responds to the mesoscopic order of the hexagonal cylinder phase. From metadynamics simulations in a bond-free particle model system, the characteristic pathway involved with the underlying free energy surface is deduced for the disordered-to-hexagonal transition. It is shown consecutively that the transition pathway and the metastable state are reproduced in dissipative particle dynamics simulations for the corresponding transition in a bulk asymmetric block copolymer melt system. These agreements suggest that efficient strategies for enhanced sampling with particle-based simulations of block copolymer systems can be devised using coarse-grained pictures of the mesoscopic order." @default.
- W2983172396 created "2019-11-22" @default.
- W2983172396 creator A5041660819 @default.
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- W2983172396 date "2020-01-01" @default.
- W2983172396 modified "2023-10-16" @default.
- W2983172396 title "Enhanced sampling of cylindrical microphase separation <i>via</i> a shell-averaged bond-orientational order parameter" @default.
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- W2983172396 doi "https://doi.org/10.1039/c9sm01603a" @default.
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