Dissipative particle dynamics for directed self-assembly of block copolymers
© 2019 Author(s). 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 abl...
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing
2021
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| Online Access: | https://hdl.handle.net/1721.1/136495 |
| _version_ | 1811097385962569728 |
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| author | Huang, Hejin Alexander-Katz, Alfredo |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Huang, Hejin Alexander-Katz, Alfredo |
| author_sort | Huang, Hejin |
| collection | MIT |
| description | © 2019 Author(s). 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. |
| first_indexed | 2024-09-23T16:58:42Z |
| format | Article |
| id | mit-1721.1/136495 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T16:58:42Z |
| publishDate | 2021 |
| publisher | AIP Publishing |
| record_format | dspace |
| spelling | mit-1721.1/1364952023-02-22T17:08:39Z Dissipative particle dynamics for directed self-assembly of block copolymers Huang, Hejin Alexander-Katz, Alfredo Massachusetts Institute of Technology. Department of Materials Science and Engineering © 2019 Author(s). 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. 2021-10-27T20:35:40Z 2021-10-27T20:35:40Z 2019 2020-09-02T16:53:06Z Article http://purl.org/eprint/type/JournalArticle https://hdl.handle.net/1721.1/136495 en 10.1063/1.5117839 The Journal of Chemical Physics Creative Commons Attribution-Noncommercial-Share Alike http://creativecommons.org/licenses/by-nc-sa/4.0/ application/pdf AIP Publishing arXiv |
| spellingShingle | Huang, Hejin Alexander-Katz, Alfredo Dissipative particle dynamics for directed self-assembly of block copolymers |
| title | Dissipative particle dynamics for directed self-assembly of block copolymers |
| title_full | Dissipative particle dynamics for directed self-assembly of block copolymers |
| title_fullStr | Dissipative particle dynamics for directed self-assembly of block copolymers |
| title_full_unstemmed | Dissipative particle dynamics for directed self-assembly of block copolymers |
| title_short | Dissipative particle dynamics for directed self-assembly of block copolymers |
| title_sort | dissipative particle dynamics for directed self assembly of block copolymers |
| url | https://hdl.handle.net/1721.1/136495 |
| work_keys_str_mv | AT huanghejin dissipativeparticledynamicsfordirectedselfassemblyofblockcopolymers AT alexanderkatzalfredo dissipativeparticledynamicsfordirectedselfassemblyofblockcopolymers |