Spontaneous Insertion, Helix Formation, and Hydration of Polyethylene Oxide in Carbon Nanotubes

Hydration strongly affects macromolecular conformation in solution and under nanoconfinement as encountered in nature and nanomaterials. Using atomistic molecular dynamics simulations we demonstrate that polyethylene oxide spontaneously enters single wall carbon nanotubes (CNTs) from aqueous solutions and forms rodlike, helix, and wrapped chain conformations depending on the CNT diameter. We show that water organization and the stability of the polyethylene oxide hydration shell under confinement is responsible for the helix formation, which can have significant implications for nanomaterial design.