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Understanding interactions between poly(styrene‐ co ‐sodium styrene sulfonate) and single‐walled carbon nanotubes
Author(s) -
Li Lujuan,
Cao Qianqian,
Liu Hao,
Qiao Xin,
Gu Zhiqing,
Yu Ying,
Zuo Chuncheng
Publication year - 2021
Publication title -
journal of polymer science
Language(s) - English
Resource type - Journals
eISSN - 2642-4169
pISSN - 2642-4150
DOI - 10.1002/pol.20200557
Subject(s) - carbon nanotube , monomer , styrene , polymer , molecular dynamics , sulfonate , materials science , solubility , aqueous solution , polymer chemistry , side chain , helix (gastropod) , carbon chain , chemical engineering , chemistry , copolymer , sodium , computational chemistry , nanotechnology , organic chemistry , composite material , biology , snail , engineering , metallurgy , ecology
Understanding formation mechanisms of hybrids of carbon nanotubes (CNTs) wrapped by polymers and their interactions is critical in modifying solubility of CNTs in aqueous solution and developing new nanotube‐based polymer materials. In the present work, we investigate the structural details of poly(styrene‐ co ‐sodium styrene sulfonate) (PSS) wrapping around the CNT and the interactions between the PSS chain and the CNT using molecular dynamics (MD) simulations. The fraction of sulfonated groups significantly influences the wrapping conformations of the PSS chain. Due to limited time scale in the MD simulations, two different initial conformations of the chains are introduced to explore the effect of the initial state on the wrapping behavior. When the chains initially wrap around the CNT in a perfect helix manner, more compact pseudo‐helical conformations are obtained. For initial straight line arrangement of the chain monomers, the chains adopt looser wrapping conformations. The free‐energy analysis and binding interaction of the PSS chain on the CNT surface take a glance on the relationship between the conformational transition of the chain and the energy evolution.