Dissipative particle dynamics for directed self-assembly of block copolymers

Huang, Hejin; Alexander-Katz, Alfredo

doi:10.1063/1.5117839

Title: Dissipative particle dynamics for directed self-assembly of block copolymers

Journal Article · Fri Oct 18 00:00:00 EDT 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5117839· OSTI ID:1802108

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Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering

The dissipative particle dynamics (DPD) simulation method has been shown to be a promising tool to study self-assembly of soft matter systems. In particular, it has been used to study block copolymer (BCP) self-assembly. However, previous parameterizations of this model are not able to capture most of the rich phase behaviors of BCPs in thin films nor in directed self-assembly (chemoepitaxy or graphoepitaxy). Here, we extend the applicability of the DPD method for BCPs to make it applicable to thin films and directed self-assembly. Our new reparameterization not only is able to reproduce the bulk phase behavior but also manages to predict thin film structures obtained experimentally from chemoepitaxy or graphoepitaxy. A number of different complex structures, such as bilayer nanomeshes, 90° bend structures, circular cylinders/lamellae and Frank-Kasper phases directed by trenches, and post arrays or chemically patterned substrates, have all been reproduced in this work. This reparameterized DPD model should serves as a powerful tool to predict BCP self-assembly, especially in some complex systems where it is difficult to implement self-consistent field theory.

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Research Organization:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0010428; ER46919

OSTI ID:: 1802108

Alternate ID(s):: OSTI ID: 1570867

Journal Information:: Journal of Chemical Physics, Vol. 151, Issue 15; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 18 works

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