Understanding interactions between poly(styrene‐co‐sodium styrene sulfonate) and single‐walledcarbon nanotubes

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. The wrapping mechanism of poly(styrene‐co‐sodium styrene sulfonate) around carbon nanotubes is investigated based on molecular dynamics simulations. The effects of the fraction of sulfonated groups and initial chain conformations are explored. The relationship between the conformational transition of the chain and the energy evolution is analyzed through the free‐energy profile and binding interaction of the chain on the tube surface.