Molecular Simulation Study on Brushes of Poly (2-ethyl-2-oxazoline)

Publication date: Available online 5 October 2019Source: Materials Today CommunicationsAuthor(s): Payam Kelich, Ahmad AsadinezhadAbstractConformation and dynamics of poly (2-ethyl-2-oxazoline) (PEtOx) chains attached at one end to graphene nanosheet (GNS) in absence of solvent was studied using atomistic molecular dynamics (MD) simulations. The MD computations of the PEtOx brushes were carried out within canonical ensemble at 300 K for 10 ns under gradient graft density and chain length regimes. Additionally, the influence of PEtOx-GNS interactions on the brush structure was explored through system visualization and monitoring of the total energy, gyration radius, and mean square displacement. The end-tethered PEtOx chains were found to reveal strong tendency to be adsorbed to the GNS surface due primarily to Van der Waals interactions between PEtOx and GNS atoms. The PEtOx brush structure was also found to be influenced by PEtOx chain length and graft density significantly. PEtOx chains dynamics was investigated and learned to be dependent, in terms of mode of movement, on polymer length and graft density.
Source: Materials Today Communications - Category: Materials Science Source Type: research