Accelerating Field-based Simulations of Block Copolymers by Exploring Symmetry of Chain Architectures

Jun-Yang Liu; Yu-Chen Zhang; Yi-Xin Liu

doi:10.1007/s10118-026-3599-4

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Accelerating Field-based Simulations of Block Copolymers by Exploring Symmetry of Chain Architectures

RESEARCH ARTICLE | Updated：2026-04-30

- Accelerating Field-based Simulations of Block Copolymers by Exploring Symmetry of Chain Architectures
- Accelerating Field-based Simulations of Block Copolymers by Exploring Symmetry of Chain Architectures
- Chinese Journal of Polymer Science 2026年44卷第5期页码：1553-1561
- 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：
  
  This work was supported by the National Natural Science Foundation of China (No. 21873021).;The authors declare no interest conflict.The procedures for block copolymer construction and graph-based optimization analysis are implemented through open-source software, with source code available at the following repositories: https://github.com/liuyxpp/Polymer.jl and https://github.com/liuyxpp/PolymerArchitecture.jl. Further inquiries regarding this work can be addressed to the author via email at 24210440016@m.fudan.edu.cn upon reasonable request.
- DOI：10.1007/s10118-026-3599-4
  中图分类号：
- 收稿：2025-12-16，
  
  录用：2026-01-28，
  
  网络首发：2026-04-17，
  
  纸质出版：2026-05-05
- Accepted：
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Liu, J. Y.; Zhang, Y. C.; Liu, Y. X. Accelerating field-based simulations of block copolymers by exploring symmetry of chain architectures. Chinese J. Polym. Sci. 2026, 44, 1553–1561

Jun-Yang Liu, Yu-Chen Zhang, Yi-Xin Liu. Accelerating Field-based Simulations of Block Copolymers by Exploring Symmetry of Chain Architectures[J]. Chinese Journal of Polymer Science, 2026, 44(5): 1553-1561.
Liu, J. Y.; Zhang, Y. C.; Liu, Y. X. Accelerating field-based simulations of block copolymers by exploring symmetry of chain architectures. Chinese J. Polym. Sci. 2026, 44, 1553–1561 DOI： 10.1007/s10118-026-3599-4.

Jun-Yang Liu, Yu-Chen Zhang, Yi-Xin Liu. Accelerating Field-based Simulations of Block Copolymers by Exploring Symmetry of Chain Architectures[J]. Chinese Journal of Polymer Science, 2026, 44(5): 1553-1561. DOI： 10.1007/s10118-026-3599-4.

摘要

A topology-driven acceleration algorithm leveraging graph isomorphism is introduced for polymer field-based simulations. It systematically eliminates propagator redundancies in arbitrary non-cyclic architectures

serving as a front-end enhancement to various field-based simulation frameworks.

Abstract

Recent advances in polymer synthesis have enabled the creation of block copolymers with increasingly complex chain architectures

presenting exciting opportunities for novel materials design. However

elucidating and exploring their intricate mesophase behavior calls for highly efficient computational tools. Building upon recent developments in optimizing propagator computations for branched polymers

such as dynamic programming approaches and extensions of comb polymer methods

we introduce a novel topology-driven acceleration algorithm specifically designed for graph-enhanced field-based simulations (FBS) of block copolymers. Unlike prior methods focused on specific redundancies

our approach leverages graph isomorphism for topological decomposition

enabling systematic handling of symmetries in arbitrary architectures. Comprehensive benchmark tests on diverse complex architectures

including miktoarm star polymers and dendrimers

demonstrate significant computational speed-ups across a wide range of ordered phases. The acceleration algorithm not only enables rapid exploration of vast parameter spaces for complex block copolymer systems with self-consistent field theory (SCFT) simulations but also maintains full compatibility with sampling-based field-theoretical simulations (FTS)

facilitating broader applicability in computational polymer science.

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references

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