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
- Published：1 May 2024，
  
  Published Online：26 January 2024，
  
  Received：9 November 2023，
  
  Revised：7 December 2023，
  
  Accepted：19 December 2023
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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 42(5):683-692(2024)
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 42(5):683-692(2024) 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

Block copolymerPhase identificationScattering function

references

Bates, F. S.; Fredrickson, G. H. Block copolymers—designer soft materials.Phys. Today1999, 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 Today2020, 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. C2016, 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.Macromolecules2021, 54, 10251−10270..

Chen, M.; Huang, Y.; Chen, C.; Chen, H. Accessing the Frank-Kasper σphase of block copolymer with small conformational asymmetry viaselective solvent solubilization in the micellar corona.Macromolecules2022, 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.Nature2019, 575, 175−179..

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

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

Matsen, M. W. The standard Gaussian model for block copolymer melts.J. Phys. Condensed Matter2002, 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.Macromolecules2004, 37, 7085−7088..

Matsen, M. W. Effect ofArchitecture on the phase behavior of AB-type block copolymer melts.Macromolecules2012, 45, 2161−2165..

Lee, S.; Bluemle, M. J.; Bates, F. S. Discovery of a Frank-Kasper σphase in sphere-forming block copolymer melts.Science2010, 330, 349−353..

Jung, H. Y.; Park, M. J. Thermodynamics and phase behavior of acid-tethered block copolymers with ionic liquids.Soft Matter2016, 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.Macromolecules2021, 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. Crystallography2013, 47, 118−129..

Duhamel, P.; Vetterli, M. Fast fourier transforms: a tutorial review and a state of the art.Signal Processing1990, 19, 259−299..

Meuler, A. J.; Hillmyer, M. A.; Bates, F. S. Ordered network mesostructures in block polymer materials.Macromolecules2009, 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.Macromolecules2007, 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. σPhase 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..

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