Strategic Regulation of Carbon Nanotube Dispersion with Triblock Copolymer Phase Domains: Insights from Molecular Simulations

Shao-Long Liu; Tang Sui; Shuang Xu; Xiao-Ke Xu; Giuseppe Milano; Ying Zhao; You-Liang Zhu; Bao-Sheng Cao

doi:10.1007/s10118-025-3295-9

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Strategic Regulation of Carbon Nanotube Dispersion with Triblock Copolymer Phase Domains: Insights from Molecular Simulations

RESEARCH ARTICLE | Updated：2025-02-25

- Strategic Regulation of Carbon Nanotube Dispersion with Triblock Copolymer Phase Domains: Insights from Molecular Simulations
- Strategic Regulation of Carbon Nanotube Dispersion with Triblock Copolymer Phase Domains: Insights from Molecular Simulations
- 高分子科学（英文） 2025年43卷第3期页码：517-532
- Affiliations：
  
  a.School of Physics and Materials Engineering, Dalian Minzu University, Dalian 116600, China
  b.School of Information and Communication Engineering, Dalian Minzu University, Dalian 116600, China
  c.School of Journalism and Communication, Beijing Normal University, Zhuhai 519085, China
  d.University of Naples Federico II, Department of Chemical, Materials and Production Engineering, Piazzale V. Tecchio, 80, 80125 Napoli, Italy
  e.State Key Laboratory of Supramolecular Structure and Materials, College of Chemistry, Jilin University, Changchun 130012, China
- Author bio：
  
  zhaoying@dlnu.edu.cn (Y.Z.)
  youliangzhu@jlu.edu.cn (Y.L.Z.)
  bscao@dlnu.edu.cn (B.S.C.)
- Funds：
  
  This work was financially supported by the National Natural Science Foundation of China (Nos. 52273019, 62173065, 22133002, 22273031, and 12274056), Fundamental Research Funds for the Central Universities (No. 04442024074), National Key R&D Program of China (No. 2022YFB3707300), and Beijing Natural Science Foundation (No. 4242040). Scientific Research Funds Project of Liaoning Provincial Department of Education (No. LJKZ0034).;Electronic supplementary information (ESI) is available free of charge in the online version of this article at http://doi.org/10.1007/s10118-025-3295-9.
- DOI：10.1007/s10118-025-3295-9
  中图分类号：
- 收稿：2024-11-19，
  
  修回：2024-12-27，
  
  录用：2025-01-11，
  
  网络首发：2025-02-18，
  
  纸质出版：2025-03-01
- Accepted：
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Liu, S. L.; Sui, T.; Xu, S.; Xu, X. K.; Milano, G.; Zhao, Y.; Zhu, Y. L.; Cao, B. S. Strategic regulation of carbon nanotube dispersion with triblock copolymer phase domains: insights from molecular simulations. Chinese J. Polym. Sci. 2025, 43, 517–532

Shao-Long Liu, Tang Sui, Shuang Xu, et al. Strategic Regulation of Carbon Nanotube Dispersion with Triblock Copolymer Phase Domains: Insights from Molecular Simulations[J]. Chinese Journal of Polymer Science, 2025, 43(3): 517-532.
Liu, S. L.; Sui, T.; Xu, S.; Xu, X. K.; Milano, G.; Zhao, Y.; Zhu, Y. L.; Cao, B. S. Strategic regulation of carbon nanotube dispersion with triblock copolymer phase domains: insights from molecular simulations. Chinese J. Polym. Sci. 2025, 43, 517–532 DOI： 10.1007/s10118-025-3295-9.

Shao-Long Liu, Tang Sui, Shuang Xu, et al. Strategic Regulation of Carbon Nanotube Dispersion with Triblock Copolymer Phase Domains: Insights from Molecular Simulations[J]. Chinese Journal of Polymer Science, 2025, 43(3): 517-532. DOI： 10.1007/s10118-025-3295-9.

摘要

This study investigates the dispersion of carbon nanotubes (CNTs) in a triblock copolymer polystyrene-polybutadiene-polystyrene (SBS) matrix using molecular simulations

revealing how the aspect ratio of CNTs and mechanical strain affect phase behavior and electrical conductivity of polymer nanocomposites

providing new insights for the design of polymer nanocomposites with high conductivity.

Abstract

The strategic dispersion of carbon nanotubes (CNTs) within triblock copolymer matrix is key to fabricating nanocomposites with the desired electrical properties. This study investigated the self-assembly and electrical behavior of a polystyrene-polybutadiene-polystyrene (SBS) matrix with CNTs of different aspect ratios using hybrid particle-field molecular dynamics simulations. Structural factor analysis of the nanocomposites indicated that CNTs with higher aspect ratios promoted the transition of the SBS matrix from a bicontinuous to a lamellar phase. The resistor network algorithm method showed that the electrical conductivity of SBS and CNTs nanocomposites was influenced by the interplay between the CNTs aspect ratios

concentrations

and domain sizes of the triblock copolymer SBS. Our research sheds light on the relationship between CNTs dispersion and the electrical behavior of SBS/CNTs nanocomposites

guiding the engineering of materials to achieve desired electrical properties through the modulation of CNTs aspect ratios and tailored sizing of triblock copolymer domains.

关键词

Keywords

references

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