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

Your Location：

Home >

Browse articles >

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
- Automated Identification of Ordered Phases for Simulation Studies of Block Copolymers
- 高分子科学（英文版） 2024年42卷第5期页码：683-692
- 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 (Grants No. 21873021).;Electronic supplementary information (ESI) is available free of charge in the online version of this article at http://doi.org/10.1007/s10118-024-3084-x.
- DOI：10.1007/s10118-024-3084-x
  中图分类号： M
- 收稿：2023-11-09，
  
  修回：2023-12-7，
  
  录用：2023-12-19，
  
  网络首发：2024-01-26，
  
  纸质出版：2024-05-01
- Accepted：
Scan QR Code
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.

关键词

Keywords

references

Bates, F. S.; Fredrickson, G. H. Block copolymers—designer soft materials. Phys. Today 1999 , 52 , 32−38..

Cummins, C.; Lundy, R.; Walsh, J. J.; Ponsinet, V.; Fleury, G.; Morris, M. A. Enabling future nanomanufacturing through block copolymer self-assembly: a review. Nano Today 2020 , 35 , 100936..

Pester, C. W.; Liedel, C.; Ruppel, M.; Böker, A. Block copolymers in electric fields. Prog. Polym. Sci. 2017 , 64 , 182−214..

Shao, G.; Liu, Y.; Cao, R.; Han, G.; Yuan, B.; Zhang, W. Thermo-responsive block copolymers: assembly and application. Polym. Chem. 2023 , 14 , 1863−1880..

Fan, X.; Zhao, Y.; Xu, W.; Li, L. Linear-dendritic block copolymer for drug and gene delivery. Mate. Sci. Eng. C 2016 , 62 , 943−959..

Matsen, M. W.; Schick, M. Stable and unstable phases of a diblock copolymer melt. Phys. Rev. Lett. 1994 , 72 , 2660−2663..

Dorfman, K. D. Frank-Kasper phases in block polymers. Macromolecules 2021 , 54 , 10251−10270..

Chen, M.; Huang, Y.; Chen, C.; Chen, H. Accessing the Frank-Kasper σ phase of block copolymer with small conformational asymmetry via selective solvent solubilization in the micellar corona. Macromolecules 2022 , 55 , 10812−10820..

Li, W.; Liu, Y. Simplicity in mean-field phase behavior of two-component miktoarm star copolymers. J. of Chem. Phys. 2021 , 154 , 014903−014903..

Han, L.; Che, S. An overview of materials with triply periodic minimal surfaces and related geometry: from biological structures to self-assembled systems. Adv. Mater. 2018 , 30 , 1705708..

Ha, S.; La, Y.; Kim, K. T. Polymer cubosomes: infinite cubic mazes and possibilities. Acc. of Chem. Res. 2020 , 53 , 620−631..

Feng, X.; Burke, C. J.; Zhuo, M.; Guo, H.; Yang, K.; Reddy, A.; Prasad, I.; Ho, R.; Avgeropoulos, A.; Grason, G. M.; Thomas, E. L. Seeing mesoatomic distortions in softmatter crystals of a double-gyroid block copolymer. Nature 2019 , 575 , 175−179..

Hamley, I. W. in Developments in block copolymer science and technology . Wiley, 2004 ..

Fredrickson, G. H. in The Equilibrium Theory of Inhomogeneous Polymers . Oxford University Press, 2005 ..

Matsen, M. W. The standard Gaussian model for block copolymer melts. J. Phys. Condensed Matter 2002 , 14 , R21..

Epps, T. H.; Cochran, E. W.; Hardy, C. M.; Bailey, T. S.; Waletzko, R. S.; Bates, F. S. Network phases in ABC triblock copolymers. Macromolecules 2004 , 37 , 7085−7088..

Matsen, M. W. Effect ofArchitecture on the phase behavior of AB-type block copolymer melts. Macromolecules 2012 , 45 , 2161−2165..

Lee, S.; Bluemle, M. J.; Bates, F. S. Discovery of a Frank-Kasper σ phase in sphere-forming block copolymer melts. Science 2010 , 330 , 349−353..

Jung, H. Y.; Park, M. J. Thermodynamics and phase behavior of acid-tethered block copolymers with ionic liquids. Soft Matter 2016 , 13 , 250−257..

Schulze, M. W.; Lequieu, J.; Barbon, S. M.; Lewis, R. W.; Delaney, K. T.; Anastasaki, A.; Hawker, C. J.; Fredrickson, G. H.; Bates, C. M. Stability of the A15 phase in diblock copolymer melts. Proc. Nat. Acad. Sci. U.S.A. 2019 , 116 , 13194−13199..

Xie, Q.; Qiang, Y.; Li, W. Regulate the stability of gyroids of ABC-type multiblock copolymers by controlling the packing frustration. ACS Macro Lett. 2020 , 9 , 278−283..

Dong, Q.; Li, W. Effect of molecular asymmetry on the formation of asymmetric nanostructures in ABC-type block copolymers. Macromolecules 2021 , 54 , 203−213..

Xie, Q.; Qiang, Y.; Li, W. Single gyroid self-assembled by linear BABAB pentablock copolymer. ACS Macro Lett. 2022 , 11 , 205−209..

Arora, A.; Morse, D. C.; Bates, F. S.; Dorfman, K. D. Accelerating self-consistent field theory of block polymers in a variable unit cell. J. Chem. Phys. 2017 , 146 , 244902..

Paradiso, S. P.; Delaney, K. T.; Fredrickson, G. H. Swarm intelligence platform for multiblock polymer inverse formulation design. ACS Macro Lett. 2016 , 5 , 972−976..

Dong, Q.; Gong, X.; Yuan, K.; Jiang, Y.; Zhang, L.; Li, W. Inverse design of complex block copolymers for exotic self-assembled structures based on bayesian optimization. ACS Macro Lett. 2023 , 12 , 401−407..

Cullity, B. D.; Stock, S. R.; Education, I. Elements of X-ray diffraction . Pearson India Education Services, 2015 ..

Li, T.; Senesi, A. J.; Lee, B. Small angle X-ray scattering for nanoparticle research. Chem. Rev. 2016 , 116 , 11128−11180..

Giacovazzo, C.; Al, E. Fundamentals of crystallography . Oxford University Press, 2009 ..

Kittel, C. Introduction to solid state physics . Wiley, 2005.

Yager, K. G.; Zhang,Y.; Lu, F.; Gang, O. Periodic lattices of arbitrary nano-objects: modeling and applications for self-assembled systems. J. Appl. Crystallography 2013 , 47 , 118−129..

Duhamel, P.; Vetterli, M. Fast fourier transforms: a tutorial review and a state of the art. Signal Processing 1990 , 19 , 259−299..

Meuler, A. J.; Hillmyer, M. A.; Bates, F. S. Ordered network mesostructures in block polymer materials. Macromolecules 2009 , 42 , 7221−7250..

Takenaka, M.; Wakada, T.; Akasaka, S.; Nishitsuji, S.; Saijo, K.; Shimizu, H.; Kim, M. I.; Hasegawa, H. Orthorhombic Fddd network in diblock copolymer melts. Macromolecules 2007 , 40 , 4399−4402..

Tenneti, K. K.; Chen, X.; Li, C. Y.; Tu, Y.; Wan, X.; Zhou, Q.; Sics, I.; Hsiao, B. S. Perforated layer structures in liquid crystalline rod-coil block copolymers. J. Am. Chem. Soc. 2005 , 127 , 15481−15490..

Xie, N.; Li, W.; Qiu, F.; Shi, A. σ Phase formed in conformationally asymmetric AB-type block copolymers. ACS Macro Lett. 2014 , 3 , 906−910..

Xiang, L.; Li, Q.; Li, C.; Yang, Q.; Xu, F.; Mai, Y. Block copolymer selfassembly directed synthesis of porous materials with ordered bicontinuous structures and their potential applications. Adv. Mater. 2023 , 35 , 2207684..

Hammond, C. The basics of crystallography and diffraction. Oxford University Press, 2015 ..

Aroyo, M. I.; Kristallographie, I. U. F. International tables for crystallography. Volume A Space-group symmetry ; Chichester, West Sussex Wiley, 2016 ..

Aoyagi, T. Deep learning model for predicting phase diagrams of block copolymers. Comput. Mater. Sci. 2021 , 188 , 110224..

Aoyagi, T. High-throughput prediction of stress-strain curves of thermoplastic elastomer model block copolymers by combining hierarchical simulation and deep learning. MRS Adv. 2021 , 6 , 32−36..

Dünweg, B.; Kremer, K. Molecular dynamics simulation of a polymer chain in solution. J. Chem. Phys. 1993 , 99 , 6983−6997..

浏览量

266

Downloads

CSCD

文章被引用时，请邮件提醒。

Submit

工具集

关联资源

Scattering Function and Spinodal Transition of Linear and Nonlinear Block Copolymers Based on a Unified Molecular Model

Core Structure Modulation of 2D Nanosheets by Selective Crystallization-driven Self-assembly of Polyhedral Oligomeric Silsesquioxane-containing Block Copolymers

Thermoplastic Liquid Crystal Elastomers Based on ABA-type Triblock Copolymers

Hydrophobicity Regulated Coacervate Droplet Size and the Thermal Protection Against Denaturation of Enzyme

End-to-End Neuron-inspired Signal Transduction Using Organic Electrochemical Transistors