Jump to main content
Jump to site search

Issue 3, 2020
Previous Article Next Article

Enhanced sampling of cylindrical microphase separation via a shell-averaged bond-orientational order parameter

Author affiliations

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.

Graphical abstract: Enhanced sampling of cylindrical microphase separation via a shell-averaged bond-orientational order parameter

Back to tab navigation

Supplementary files

Article information


Submitted
08 Aug 2019
Accepted
07 Nov 2019
First published
08 Nov 2019

Soft Matter, 2020,16, 659-667
Article type
Paper

Enhanced sampling of cylindrical microphase separation via a shell-averaged bond-orientational order parameter

B. Seo, M. Y. Ha, J. W. Yu and W. B. Lee, Soft Matter, 2020, 16, 659
DOI: 10.1039/C9SM01603A

Social activity

Search articles by author

Spotlight

Advertisements