Strategic Regulation of Carbon Nanotube Dispersion with Triblock Copolymer Phase Domains: Insights from Molecular Simulations
writer：S.-L. Liu , T. Sui , S. Xu , X.-K. Xu , G. Milano , Y. Zhao*, Y.-L. Zhu*, B.-S. Cao*
keywords：Conductive polymer nanocomposites; Carbon nanotubes; Triblock copolymer; Electrical conductivity; Hybrid particle-field molecular dynamics simulation
source：期刊
specific source：Chinese Journal of Polymer Science, 2025, 43(3): 517-532.
Issue time：2025年
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