Automated Identification of Ordered Phases for Simulation Studies of Block Copolymers

Yu-Chen Zhang; Wei-Ling Huang; Yi-Xin Liu

doi:10.1007/s10118-024-3084-x

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Automated Identification of Ordered Phases for Simulation Studies of Block Copolymers

RESEARCH ARTICLE | Updated：2024-04-12

- Automated Identification of Ordered Phases for Simulation Studies of Block Copolymers
- Chinese Journal of Polymer Science Vol. 42, Issue 5, Pages: 683-692(2024)
- Affiliations：
  
  State Key Laboratory of Molecule Engineering of Polymers, Department of Macromolecular Science, Fudan University, Shanghai 200433, China
- Author bio：
  
  lyx@fudan.edu.cn
- Funds：
- DOI：10.1007/s10118-024-3084-x
  CLC： M
- Received：09 November 2023，
  
  Revised：2023-12-7，
  
  Accepted：19 December 2023，
  
  Online First：26 January 2024，
  
  Published：01 May 2024
- Accepted：
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Zhang, Y. C.; Huang, W. L.; Liu, Y. X. Automated identification of ordered phases for simulation studies of block copolymers. Chinese J. Polym. Sci. 2024, 42, 683–692

Yu-Chen Zhang, Wei-Ling Huang, Yi-Xin Liu. Automated Identification of Ordered Phases for Simulation Studies of Block Copolymers[J]. Chinese Journal of Polymer Science, 2024, 42(5): 683-692.
Zhang, Y. C.; Huang, W. L.; Liu, Y. X. Automated identification of ordered phases for simulation studies of block copolymers. Chinese J. Polym. Sci. 2024, 42, 683–692 DOI： 10.1007/s10118-024-3084-x.

Yu-Chen Zhang, Wei-Ling Huang, Yi-Xin Liu. Automated Identification of Ordered Phases for Simulation Studies of Block Copolymers[J]. Chinese Journal of Polymer Science, 2024, 42(5): 683-692. DOI： 10.1007/s10118-024-3084-x.

摘要

This work leverages scattering theory of perfect crystals to accurately identify the symmetry of simulation results for unit cell studies of block copolymers. Its unique advantages involve low computational requirements

high scalability and online modifiability

thereby facilitating the development of automated research workflows for ordered phases in block copolymers.

Abstract

In unit cell simulations

identification of ordered phases in block copolymers (BCPs) is a tedious and time-consuming task

impeding the advancement of more streamlined and potentially automated research workflows. In this study

we propose a scattering-based automated identification strategy (SAIS) for characterization and identification of ordered phases of BCPs based on their computed scattering patterns. Our approach leverages the scattering theory of perfect crystals to efficiently compute the scattering patterns of periodic morphologies in a unit cell. In the first stage of the SAIS

phases are identified by comparing reflection conditions at a sequence of Miller indices. To confirm or refine the identification results of the first stage

the second stage of the SAIS introduces a tailored residual between the test phase and each of the known candidate phases. Furthermore

our strategy incorporates a variance-like criterion to distinguish background species

enabling its extension to multi-species BCP systems. It has been demonstrated that our strategy achieves exceptional accuracy and robustness while requiring minimal computational resources. Additionally

the approach allows for real-time expansion and improvement to the candidate phase library

facilitating the development of automated research workflows for designing specific ordered structures and discovering new ordered phases in BCPs.

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references

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